LIST OF STRUCTURAL ATTRIBUTES (SA) AND THEIR CORRELATION WEIGHTS


The total number of SMILES: in train set NsmsTRN=  19  in calibration set NsmsCLB=  18 Nact=  0 NactSFk=272

SMILES is used  in the model
ID is number of SA in the completed list of SAs
N1 is the number of SMILES in training set with SA
N2 is the number of SMILES in invisible training set with SA
N3 is the number of SMILES in calibration set with SA

The number of SMILES in training set is 19
The number of SMILES in calibration set is 18

TRN++ : how many times attribute is placed in structures
of the training set where endpoint higher than middle.
TRN-- : how many times attribute is placed in structures
of the training set where endpoint lower than middle.

iTRN++, iTRN--, CLB++, and CLB-- are the analogical data
for invisible training set and calibration set.

 SAk        : CW(SAk)    :        ID  :        N1  :        N2  :        N3  : DEFECT[SAk]: TRN++      : TRN--      : iTRN++     : iTRN--     : CALIB++    : CALIB--    :
#...........:    -0.34996:           1:           4:           2:           2:      0.0166:           0:           0:           0:           0:           0:           0:
$00000000010:         0.0:           2:           0:           1:           0:      0.0000:           0:           0:           0:           0:           0:           0:
$00001000000:     0.17130:           3:           1:           0:           1:      0.0015:           0:           0:           0:           0:           0:           0:
$00001000100:     0.17872:           4:           1:           2:           0:      1.0000:           0:           0:           0:           0:           0:           0:
$00001001000:         0.0:           5:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           0:
$00001001100:     0.38720:           6:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
$00010000000:         0.0:           7:           0:           1:           0:      0.0000:           0:           0:           0:           0:           0:           0:
$00010000100:     0.45510:           8:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
$00011000000:    -0.32612:           9:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
$01010000100:         0.0:          10:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           0:
$01011000010:         0.0:          11:           0:           1:           0:      0.0000:           0:           0:           0:           0:           0:           0:
$10000000100:         0.0:          12:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           0:
$10001000000:         0.0:          13:           0:           1:           0:      0.0000:           0:           0:           0:           0:           0:           0:
$10001000010:    -0.25163:          14:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
$10001000100:     0.05265:          15:           2:           2:           1:      0.0166:           0:           0:           0:           0:           0:           0:
$10001001100:         0.0:          16:           0:           1:           1:      0.0000:           0:           0:           0:           0:           0:           0:
$10001010100:         0.0:          17:           0:           1:           0:      0.0000:           0:           0:           0:           0:           0:           0:
$10001100100:         0.0:          18:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           0:
$10001110000:    -0.28159:          19:           1:           1:           2:      0.0195:           0:           0:           0:           0:           0:           0:
$10010000000:     0.03220:          20:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
$10010100000:         0.0:          21:           0:           1:           1:      0.0000:           0:           0:           0:           0:           0:           0:
$10011000000:         0.0:          22:           0:           2:           0:      0.0000:           0:           0:           0:           0:           0:           0:
$10011000100:     0.10697:          23:           2:           2:           3:      0.0123:           0:           0:           0:           0:           0:           0:
$10011001100:         0.0:          24:           0:           2:           3:      0.0000:           0:           0:           0:           0:           0:           0:
$10011100000:    -0.44612:          25:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
$10011100100:     0.13644:          26:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
$10011110000:     0.11984:          27:           1:           0:           1:      0.0015:           0:           0:           0:           0:           0:           0:
$11001001100:         0.0:          28:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           0:
$11011000010:         0.0:          29:           0:           1:           0:      0.0000:           0:           0:           0:           0:           0:           0:
$11011000100:    -0.15128:          30:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
$11011100000:    -0.46169:          31:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
$11011101000:     0.33065:          32:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
$11011101100:     0.03669:          33:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
(...(.......:     0.14956:          34:           8:           7:          10:      0.0075:           0:           0:           0:           0:           0:           0:
(...........:    -0.31730:          35:          18:          18:          18:      0.0015:           0:           0:           0:           0:           0:           0:
(...C...#...:     0.21939:          36:           1:           0:           1:      0.0015:           0:           0:           0:           0:           0:           0:
(...C...(...:     0.14344:          37:          13:           6:          12:      0.0007:           0:           0:           0:           0:           0:           0:
(...F...(...:     0.14419:          38:           3:           3:           6:      0.0195:           0:           0:           0:           0:           0:           0:
(...Br..(...:    -0.31220:          39:           1:           2:           0:      1.0000:           0:           0:           0:           0:           0:           0:
(...Cl..(...:     0.04244:          40:           7:           6:           7:      0.0015:           0:           0:           0:           0:           0:           0:
(...N...#...:     0.43478:          41:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
(...N...(...:     0.42360:          42:           4:           3:           5:      0.0075:           0:           0:           0:           0:           0:           0:
(...O...(...:    -0.08980:          43:           2:           5:           1:      0.0166:           0:           0:           0:           0:           0:           0:
(...S...(...:         0.0:          44:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           0:
(...c...(...:    -0.34452:          45:           2:           5:           2:      0.0015:           0:           0:           0:           0:           0:           0:
+...........:         0.0:          46:           0:           2:           2:      0.0000:           0:           0:           0:           0:           0:           0:
+...[...(...:         0.0:          47:           0:           2:           2:      0.0000:           0:           0:           0:           0:           0:           0:
(N..O)..Y.Y.:    -0.18497:          48:          19:          19:          18:      0.0000:           0:           0:           0:           0:           0:           0:
(N..S)..Y.Y.:     0.48663:          49:          19:          19:          18:      0.0000:           0:           0:           0:           0:           0:           0:
(O..S)..Y.Y.:    -0.09716:          50:          19:          19:          18:      0.0000:           0:           0:           0:           0:           0:           0:
-...........:         0.0:          51:           0:           2:           2:      0.0000:           0:           0:           0:           0:           0:           0:
-...[...(...:         0.0:          52:           0:           2:           2:      0.0000:           0:           0:           0:           0:           0:           0:
1...(...(...:         0.0:          53:           0:           2:           0:      0.0000:           0:           0:           0:           0:           0:           0:
1...(.......:     0.46572:          54:           4:          10:           5:      0.0075:           0:           0:           0:           0:           0:           0:
1...........:     0.33025:          55:          17:          15:          12:      0.0079:           0:           0:           0:           0:           0:           0:
1...2...(...:    -0.30177:          56:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
1...C...(...:     0.27926:          57:           4:           0:           1:      0.0310:           0:           0:           0:           0:           0:           0:
1...Cl..(...:     0.21194:          58:           3:           3:           2:      0.0094:           0:           0:           0:           0:           0:           0:
1...N...(...:     0.37319:          59:           2:           1:           0:      1.0000:           0:           0:           0:           0:           0:           0:
1...S...(...:     0.21933:          60:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
1...c...(...:     0.15186:          61:           7:           9:           7:      0.0015:           0:           0:           0:           0:           0:           0:
1...n...(...:    -0.41275:          62:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
2...(...(...:         0.0:          63:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           0:
2...(.......:    -0.02551:          64:           7:           3:           7:      0.0015:           0:           0:           0:           0:           0:           0:
2...........:     0.25023:          65:          11:           7:           7:      0.0106:           0:           0:           0:           0:           0:           0:
2...1.......:    -0.33436:          66:           2:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
2...C...(...:         0.0:          67:           0:           2:           1:      0.0000:           0:           0:           0:           0:           0:           0:
2...Cl..(...:     0.28220:          68:           2:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
2...N...(...:         0.0:          69:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           0:
2...S...1...:     0.14031:          70:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
2...c...(...:     0.11964:          71:           3:           2:           1:      0.0256:           0:           0:           0:           0:           0:           0:
2...c...1...:    -0.25327:          72:           2:           1:           1:      0.0166:           0:           0:           0:           0:           0:           0:
3...(.......:     0.12710:          73:           3:           3:           2:      0.0094:           0:           0:           0:           0:           0:           0:
3...........:    -0.03388:          74:           4:           3:           2:      0.0166:           0:           0:           0:           0:           0:           0:
3...C...(...:         0.0:          75:           0:           2:           0:      0.0000:           0:           0:           0:           0:           0:           0:
3...C...1...:         0.0:          76:           0:           1:           0:      0.0000:           0:           0:           0:           0:           0:           0:
3...c...(...:    -0.25461:          77:           3:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
3...c...1...:         0.0:          78:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           0:
4...(.......:    -0.07243:          79:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
4...........:    -0.28622:          80:           1:           1:           1:      0.0015:           0:           0:           0:           0:           0:           0:
4...C...(...:         0.0:          81:           0:           1:           0:      0.0000:           0:           0:           0:           0:           0:           0:
4...c...(...:    -0.41231:          82:           1:           1:           1:      0.0015:           0:           0:           0:           0:           0:           0:
5...(.......:    -0.42780:          83:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
5...........:    -0.34276:          84:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
=...(...(...:    -0.23511:          85:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
=...(.......:    -0.18545:          86:           8:           4:           9:      0.0046:           0:           0:           0:           0:           0:           0:
=...(...1...:         0.0:          87:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           0:
=...........:     0.13322:          88:          14:          14:          15:      0.0033:           0:           0:           0:           0:           0:           0:
=...1.......:     0.15778:          89:           2:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
=...2.......:    -0.15092:          90:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
=...3...(...:     0.41432:          91:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
=...3.......:    -0.13405:          92:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
=...C...(...:     0.41022:          93:           6:           8:           9:      0.0123:           0:           0:           0:           0:           0:           0:
=...C...1...:     0.10688:          94:           4:           0:           1:      0.0310:           0:           0:           0:           0:           0:           0:
=...C...3...:    -0.06000:          95:           1:           0:           1:      0.0015:           0:           0:           0:           0:           0:           0:
=...N...1...:    -0.02819:          96:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
=...N...2...:         0.0:          97:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           0:
=...O...(...:    -0.32678:          98:           6:           2:           4:      0.0094:           0:           0:           0:           0:           0:           0:
=...P...(...:    -0.31393:          99:           1:           2:           0:      1.0000:           0:           0:           0:           0:           0:           0:
=...S...(...:    -0.01016:         100:           2:           0:           2:      0.0015:           0:           0:           0:           0:           0:           0:
C...#.......:    -0.09591:         101:           4:           2:           2:      0.0166:           0:           0:           0:           0:           0:           0:
C...#...C...:         0.0:         102:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           0:
C...(...(...:    -0.32892:         103:           4:           5:           5:      0.0075:           0:           0:           0:           0:           0:           0:
C...(.......:     0.24338:         104:          16:          14:          17:      0.0031:           0:           0:           0:           0:           0:           0:
C...(...1...:    -0.24710:         105:           1:           1:           1:      0.0015:           0:           0:           0:           0:           0:           0:
C...(...2...:     0.03448:         106:           3:           0:           3:      0.0015:           0:           0:           0:           0:           0:           0:
C...(...3...:     0.33160:         107:           1:           2:           0:      1.0000:           0:           0:           0:           0:           0:           0:
C...(...5...:     0.11092:         108:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
C...(...=...:     0.46326:         109:           4:           4:           6:      0.0123:           0:           0:           0:           0:           0:           0:
C...(...C...:     0.18872:         110:           9:           7:           9:      0.0015:           0:           0:           0:           0:           0:           0:
C...........:    -0.18861:         111:          17:          17:          18:      0.0030:           0:           0:           0:           0:           0:           0:
C...1...(...:         0.0:         112:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           0:
C...1.......:     0.10829:         113:           7:           1:           4:      0.0133:           0:           0:           0:           0:           0:           0:
C...1...2...:     0.09344:         114:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
C...1...=...:    -0.08638:         115:           2:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
C...1...C...:    -0.15830:         116:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
C...2...(...:     0.14428:         117:           1:           1:           2:      0.0195:           0:           0:           0:           0:           0:           0:
C...2.......:     0.34873:         118:           2:           3:           2:      0.0015:           0:           0:           0:           0:           0:           0:
C...2...=...:     0.48174:         119:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
C...2...C...:         0.0:         120:           0:           2:           1:      0.0000:           0:           0:           0:           0:           0:           0:
C...3...(...:         0.0:         121:           0:           3:           1:      0.0000:           0:           0:           0:           0:           0:           0:
C...3.......:     0.01920:         122:           1:           3:           1:      0.0015:           0:           0:           0:           0:           0:           0:
C...3...=...:    -0.27521:         123:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
C...3...C...:         0.0:         124:           0:           2:           0:      0.0000:           0:           0:           0:           0:           0:           0:
C...4.......:         0.0:         125:           0:           1:           0:      0.0000:           0:           0:           0:           0:           0:           0:
C...=...(...:    -0.02148:         126:           2:           1:           3:      0.0123:           0:           0:           0:           0:           0:           0:
C...=.......:    -0.24742:         127:          10:           8:          11:      0.0040:           0:           0:           0:           0:           0:           0:
C...=...1...:    -0.15431:         128:           2:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
C...=...2...:    -0.08372:         129:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
C...=...3...:     0.49908:         130:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
C...=...C...:         0.0:         131:           0:           1:           1:      0.0000:           0:           0:           0:           0:           0:           0:
C...C...#...:    -0.23815:         132:           2:           0:           1:      0.0166:           0:           0:           0:           0:           0:           0:
C...C...(...:    -0.06629:         133:           9:           6:           5:      0.0140:           0:           0:           0:           0:           0:           0:
C...C.......:     0.03990:         134:          10:           8:           9:      0.0014:           0:           0:           0:           0:           0:           0:
C...C...1...:    -0.33842:         135:           1:           0:           2:      0.0195:           0:           0:           0:           0:           0:           0:
C...C...2...:     0.25468:         136:           2:           2:           0:      1.0000:           0:           0:           0:           0:           0:           0:
C...C...3...:         0.0:         137:           0:           2:           1:      0.0000:           0:           0:           0:           0:           0:           0:
C...C...C...:    -0.06409:         138:           4:           3:           1:      0.0310:           0:           0:           0:           0:           0:           0:
C...Cl..(...:         0.0:         139:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           0:
C...N...(...:    -0.22425:         140:           2:           2:           1:      0.0166:           0:           0:           0:           0:           0:           0:
C...N...=...:     0.09046:         141:           2:           1:           0:      1.0000:           0:           0:           0:           0:           0:           0:
C...N...C...:     0.44167:         142:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
C...O...(...:    -0.33127:         143:           6:           7:           6:      0.0015:           0:           0:           0:           0:           0:           0:
C...O...1...:    -0.17722:         144:           1:           0:           2:      0.0195:           0:           0:           0:           0:           0:           0:
C...O...C...:    -0.24396:         145:           1:           0:           3:      0.0285:           0:           0:           0:           0:           0:           0:
C...S...(...:     0.33282:         146:           3:           1:           1:      0.0256:           0:           0:           0:           0:           0:           0:
C...c...1...:    -0.00361:         147:           1:           2:           2:      0.0195:           0:           0:           0:           0:           0:           0:
C...c...2...:     0.09914:         148:           1:           3:           2:      0.0195:           0:           0:           0:           0:           0:           0:
C...n...1...:         0.0:         149:           0:           2:           0:      0.0000:           0:           0:           0:           0:           0:           0:
C...n...2...:     0.01811:         150:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
F...(...(...:    -0.45112:         151:           3:           2:           5:      0.0150:           0:           0:           0:           0:           0:           0:
F...(.......:     0.44186:         152:           3:           3:           6:      0.0195:           0:           0:           0:           0:           0:           0:
F...(...1...:         0.0:         153:           0:           0:           2:      0.0000:           0:           0:           0:           0:           0:           0:
F...(...C...:    -0.13452:         154:           3:           3:           5:      0.0150:           0:           0:           0:           0:           0:           0:
F...(...F...:    -0.35446:         155:           2:           3:           4:      0.0195:           0:           0:           0:           0:           0:           0:
F...........:     0.09639:         156:           3:           3:           6:      0.0195:           0:           0:           0:           0:           0:           0:
F...C...(...:    -0.42519:         157:           1:           0:           1:      0.0015:           0:           0:           0:           0:           0:           0:
F...C.......:     0.19497:         158:           1:           0:           1:      0.0015:           0:           0:           0:           0:           0:           0:
Br..(.......:    -0.27816:         159:           1:           2:           0:      1.0000:           0:           0:           0:           0:           0:           0:
Br..(...1...:         0.0:         160:           0:           2:           0:      0.0000:           0:           0:           0:           0:           0:           0:
Br..(...4...:    -0.41612:         161:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
Br..(...Br..:         0.0:         162:           0:           2:           0:      0.0000:           0:           0:           0:           0:           0:           0:
Br..........:     0.45736:         163:           1:           3:           0:      1.0000:           0:           0:           0:           0:           0:           0:
Br..C.......:         0.0:         164:           0:           1:           0:      0.0000:           0:           0:           0:           0:           0:           0:
Cl..(...(...:     0.01093:         165:           1:           0:           3:      0.0285:           0:           0:           0:           0:           0:           0:
Cl..(.......:     0.34302:         166:           9:           9:           9:      0.0015:           0:           0:           0:           0:           0:           0:
Cl..(...1...:     0.01998:         167:           2:           2:           0:      1.0000:           0:           0:           0:           0:           0:           0:
Cl..(...2...:         0.0:         168:           0:           2:           2:      0.0000:           0:           0:           0:           0:           0:           0:
Cl..(...C...:    -0.01486:         169:           7:           4:           5:      0.0076:           0:           0:           0:           0:           0:           0:
Cl..(...F...:     0.14954:         170:           1:           1:           1:      0.0015:           0:           0:           0:           0:           0:           0:
Cl..(...Cl..:    -0.05808:         171:           7:           5:           2:      0.0286:           0:           0:           0:           0:           0:           0:
Cl..........:    -0.33437:         172:          10:          10:          12:      0.0064:           0:           0:           0:           0:           0:           0:
Cl..1.......:     0.39274:         173:           3:           3:           2:      0.0094:           0:           0:           0:           0:           0:           0:
Cl..2.......:    -0.18096:         174:           2:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
Cl..C...(...:    -0.10674:         175:           1:           0:           4:      0.0339:           0:           0:           0:           0:           0:           0:
Cl..C.......:    -0.32708:         176:           1:           1:           4:      0.0339:           0:           0:           0:           0:           0:           0:
Cl..C...=...:         0.0:         177:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           0:
Cl..C...C...:         0.0:         178:           0:           1:           0:      0.0000:           0:           0:           0:           0:           0:           0:
N...#.......:     0.36849:         179:           4:           2:           1:      0.0310:           0:           0:           0:           0:           0:           0:
N...#...C...:     0.29443:         180:           4:           2:           1:      0.0310:           0:           0:           0:           0:           0:           0:
N...(.......:     0.44036:         181:           9:           7:           8:      0.0017:           0:           0:           0:           0:           0:           0:
N...(...1...:    -0.30562:         182:           1:           0:           1:      0.0015:           0:           0:           0:           0:           0:           0:
N...(...2...:     0.05184:         183:           1:           1:           1:      0.0015:           0:           0:           0:           0:           0:           0:
N...(...3...:     0.35384:         184:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
N...(...C...:    -0.42323:         185:           4:           5:           7:      0.0162:           0:           0:           0:           0:           0:           0:
N...(...Cl..:         0.0:         186:           0:           2:           0:      0.0000:           0:           0:           0:           0:           0:           0:
N...(...N...:         0.0:         187:           0:           1:           0:      0.0000:           0:           0:           0:           0:           0:           0:
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N...1.......:     0.17091:         190:           3:           1:           0:      1.0000:           0:           0:           0:           0:           0:           0:
N...1...=...:    -0.45384:         191:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
N...1...C...:     0.04980:         192:           2:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
N...2.......:         0.0:         193:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           0:
N...2...N...:         0.0:         194:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           0:
N...=...(...:         0.0:         195:           0:           1:           0:      0.0000:           0:           0:           0:           0:           0:           0:
N...=.......:     0.16162:         196:           2:           1:           1:      0.0166:           0:           0:           0:           0:           0:           0:
N...=...1...:    -0.17271:         197:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
N...=...C...:    -0.31542:         198:           1:           0:           1:      0.0015:           0:           0:           0:           0:           0:           0:
N...C...#...:     0.28448:         199:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
N...C...(...:    -0.05523:         200:           1:           2:           1:      0.0015:           0:           0:           0:           0:           0:           0:
N...C.......:    -0.23240:         201:           3:           3:           1:      0.0256:           0:           0:           0:           0:           0:           0:
N...C...2...:         0.0:         202:           0:           1:           0:      0.0000:           0:           0:           0:           0:           0:           0:
N...C...=...:     0.28162:         203:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
N...N...(...:         0.0:         204:           0:           1:           0:      0.0000:           0:           0:           0:           0:           0:           0:
N...N.......:         0.0:         205:           0:           1:           0:      0.0000:           0:           0:           0:           0:           0:           0:
N...S...(...:    -0.30356:         206:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
N...[...(...:         0.0:         207:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           0:
N...[...=...:         0.0:         208:           0:           2:           2:      0.0000:           0:           0:           0:           0:           0:           0:
N...c...1...:     0.18498:         209:           1:           4:           1:      0.0015:           0:           0:           0:           0:           0:           0:
N...c...2...:         0.0:         210:           0:           1:           0:      0.0000:           0:           0:           0:           0:           0:           0:
O...(...(...:    -0.06273:         211:           3:           1:           3:      0.0015:           0:           0:           0:           0:           0:           0:
O...(.......:     0.08932:         212:          12:          11:           9:      0.0063:           0:           0:           0:           0:           0:           0:
O...(...1...:         0.0:         213:           0:           2:           0:      0.0000:           0:           0:           0:           0:           0:           0:
O...(...3...:         0.0:         214:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           0:
O...(...=...:    -0.41647:         215:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
O...(...C...:    -0.45871:         216:           7:           6:           7:      0.0015:           0:           0:           0:           0:           0:           0:
O...(...F...:     0.10428:         217:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
O...(...N...:     0.01863:         218:           2:           1:           1:      0.0166:           0:           0:           0:           0:           0:           0:
O...(...O...:         0.0:         219:           0:           0:           2:      0.0000:           0:           0:           0:           0:           0:           0:
O...-.......:         0.0:         220:           0:           2:           2:      0.0000:           0:           0:           0:           0:           0:           0:
O...........:     0.18215:         221:          17:          16:          15:      0.0019:           0:           0:           0:           0:           0:           0:
O...1.......:    -0.25712:         222:           3:           0:           2:      0.0094:           0:           0:           0:           0:           0:           0:
O...1...C...:     0.03325:         223:           2:           0:           1:      0.0166:           0:           0:           0:           0:           0:           0:
O...=...(...:     0.16054:         224:           6:           2:           4:      0.0094:           0:           0:           0:           0:           0:           0:
O...=.......:     0.13374:         225:          13:          13:          13:      0.0015:           0:           0:           0:           0:           0:           0:
O...=...C...:     0.23226:         226:           8:           8:          10:      0.0075:           0:           0:           0:           0:           0:           0:
O...C...(...:     0.38035:         227:           4:           6:           6:      0.0123:           0:           0:           0:           0:           0:           0:
O...C.......:    -0.38714:         228:          10:          10:          11:      0.0040:           0:           0:           0:           0:           0:           0:
O...C...1...:     0.05869:         229:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
O...C...2...:         0.0:         230:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           0:
O...C...3...:         0.0:         231:           0:           1:           0:      0.0000:           0:           0:           0:           0:           0:           0:
O...C...C...:     0.30252:         232:           5:           2:           6:      0.0064:           0:           0:           0:           0:           0:           0:
O...[...(...:         0.0:         233:           0:           2:           2:      0.0000:           0:           0:           0:           0:           0:           0:
O...c...1...:     0.28931:         234:           3:           1:           2:      0.0094:           0:           0:           0:           0:           0:           0:
O...c...2...:     0.34372:         235:           2:           0:           1:      0.0166:           0:           0:           0:           0:           0:           0:
O...c...5...:    -0.48248:         236:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
P...(.......:    -0.49260:         237:           2:           2:           3:      0.0123:           0:           0:           0:           0:           0:           0:
P...(...=...:         0.0:         238:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           0:
P...(...O...:    -0.43451:         239:           2:           2:           2:      0.0015:           0:           0:           0:           0:           0:           0:
P...........:     0.16579:         240:           2:           2:           3:      0.0123:           0:           0:           0:           0:           0:           0:
P...=.......:     0.35313:         241:           1:           2:           0:      1.0000:           0:           0:           0:           0:           0:           0:
P...=...O...:    -0.34200:         242:           1:           2:           0:      1.0000:           0:           0:           0:           0:           0:           0:
P...S...(...:         0.0:         243:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           0:
P...S...C...:    -0.05758:         244:           1:           0:           2:      0.0195:           0:           0:           0:           0:           0:           0:
S...(...(...:     0.03697:         245:           1:           1:           0:      1.0000:           0:           0:           0:           0:           0:           0:
S...(.......:     0.16379:         246:           7:           1:           4:      0.0133:           0:           0:           0:           0:           0:           0:
S...(...=...:     0.34621:         247:           3:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
S...(...C...:     0.14053:         248:           2:           1:           3:      0.0123:           0:           0:           0:           0:           0:           0:
S...(...Cl..:         0.0:         249:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           0:
S...(...N...:     0.47126:         250:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
S...(...S...:         0.0:         251:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           0:
S...........:    -0.31618:         252:           7:           2:           5:      0.0076:           0:           0:           0:           0:           0:           0:
S...1.......:    -0.18965:         253:           2:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
S...1...=...:     0.16931:         254:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
S...2...(...:     0.10026:         255:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
S...2.......:    -0.29113:         256:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
S...=...(...:    -0.36266:         257:           1:           1:           3:      0.0285:           0:           0:           0:           0:           0:           0:
S...=.......:     0.03655:         258:           2:           1:           4:      0.0195:           0:           0:           0:           0:           0:           0:
S...=...N...:     0.21593:         259:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
S...=...O...:         0.0:         260:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           0:
S...C...(...:         0.0:         261:           0:           1:           1:      0.0000:           0:           0:           0:           0:           0:           0:
S...C.......:     0.42300:         262:           4:           1:           3:      0.0063:           0:           0:           0:           0:           0:           0:
S...C...1...:    -0.26849:         263:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
S...C...=...:    -0.46718:         264:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
S...C...C...:     0.36309:         265:           2:           0:           2:      0.0015:           0:           0:           0:           0:           0:           0:
S...N...(...:     0.03307:         266:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
S...N.......:    -0.27302:         267:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
S...P...(...:     0.42021:         268:           1:           0:           3:      0.0285:           0:           0:           0:           0:           0:           0:
S...P.......:     0.27314:         269:           1:           0:           3:      0.0285:           0:           0:           0:           0:           0:           0:
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[...(.......:         0.0:         271:           0:           2:           2:      0.0000:           0:           0:           0:           0:           0:           0:
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[...(...Cl..:         0.0:         274:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           0:
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[...-.......:         0.0:         279:           0:           2:           2:      0.0000:           0:           0:           0:           0:           0:           0:
[...-...O...:         0.0:         280:           0:           2:           2:      0.0000:           0:           0:           0:           0:           0:           0:
[...........:         0.0:         281:           0:           2:           2:      0.0000:           0:           0:           0:           0:           0:           0:
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[...=...O...:         0.0:         283:           0:           2:           2:      0.0000:           0:           0:           0:           0:           0:           0:
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[...O...-...:         0.0:         286:           0:           2:           2:      0.0000:           0:           0:           0:           0:           0:           0:
[...O.......:         0.0:         287:           0:           2:           2:      0.0000:           0:           0:           0:           0:           0:           0:
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c...(...3...:     0.05333:         292:           1:           1:           1:      0.0015:           0:           0:           0:           0:           0:           0:
c...(...C...:     0.39208:         293:           4:           2:           1:      0.0310:           0:           0:           0:           0:           0:           0:
c...(...F...:    -0.40550:         294:           1:           1:           3:      0.0285:           0:           0:           0:           0:           0:           0:
c...(...Cl..:         0.0:         295:           0:           0:           2:      0.0000:           0:           0:           0:           0:           0:           0:
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c...(...c...:    -0.11047:         299:          10:          11:          10:      0.0015:           0:           0:           0:           0:           0:           0:
c...........:     0.42931:         300:          16:          15:          12:      0.0063:           0:           0:           0:           0:           0:           0:
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c...1.......:     0.41301:         302:          13:          15:          11:      0.0030:           0:           0:           0:           0:           0:           0:
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c...1...C...:    -0.30263:         304:           3:           1:           3:      0.0015:           0:           0:           0:           0:           0:           0:
c...1...Cl..:     0.07201:         305:           3:           3:           2:      0.0094:           0:           0:           0:           0:           0:           0:
c...1...N...:         0.0:         306:           0:           1:           0:      0.0000:           0:           0:           0:           0:           0:           0:
c...1...O...:     0.28778:         307:           1:           0:           1:      0.0015:           0:           0:           0:           0:           0:           0:
c...1...S...:    -0.35788:         308:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
c...1...c...:     0.21635:         309:           8:          12:           7:      0.0021:           0:           0:           0:           0:           0:           0:
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c...2.......:     0.42052:         311:           9:           6:           5:      0.0140:           0:           0:           0:           0:           0:           0:
c...2...C...:         0.0:         312:           0:           1:           0:      0.0000:           0:           0:           0:           0:           0:           0:
c...2...Cl..:     0.14503:         313:           2:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
c...2...c...:     0.28207:         314:           8:           6:           5:      0.0110:           0:           0:           0:           0:           0:           0:
c...3...(...:     0.49275:         315:           2:           0:           1:      0.0166:           0:           0:           0:           0:           0:           0:
c...3.......:    -0.02612:         316:           3:           0:           2:      0.0094:           0:           0:           0:           0:           0:           0:
c...3...C...:         0.0:         317:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           0:
c...3...c...:    -0.27139:         318:           3:           0:           1:      0.0256:           0:           0:           0:           0:           0:           0:
c...4...(...:     0.18930:         319:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
c...4.......:    -0.30502:         320:           1:           1:           1:      0.0015:           0:           0:           0:           0:           0:           0:
c...4...C...:         0.0:         321:           0:           1:           0:      0.0000:           0:           0:           0:           0:           0:           0:
c...4...c...:    -0.40589:         322:           1:           1:           1:      0.0015:           0:           0:           0:           0:           0:           0:
c...5...(...:    -0.08580:         323:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
c...5.......:    -0.35270:         324:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
c...5...c...:    -0.23224:         325:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
c...C...#...:     0.35377:         326:           1:           2:           1:      0.0015:           0:           0:           0:           0:           0:           0:
c...C...(...:         0.0:         327:           0:           1:           1:      0.0000:           0:           0:           0:           0:           0:           0:
c...C.......:     0.48466:         328:           2:           5:           4:      0.0195:           0:           0:           0:           0:           0:           0:
c...C...C...:         0.0:         329:           0:           1:           1:      0.0000:           0:           0:           0:           0:           0:           0:
c...C...N...:    -0.29854:         330:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
c...C...O...:         0.0:         331:           0:           1:           1:      0.0000:           0:           0:           0:           0:           0:           0:
c...N...(...:         0.0:         332:           0:           4:           1:      0.0000:           0:           0:           0:           0:           0:           0:
c...N.......:    -0.26229:         333:           1:           5:           1:      0.0015:           0:           0:           0:           0:           0:           0:
c...N...N...:         0.0:         334:           0:           1:           0:      0.0000:           0:           0:           0:           0:           0:           0:
c...O...(...:    -0.04123:         335:           2:           0:           2:      0.0015:           0:           0:           0:           0:           0:           0:
c...O.......:    -0.10332:         336:           6:           1:           2:      0.0256:           0:           0:           0:           0:           0:           0:
c...O...1...:     0.41595:         337:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
c...O...C...:    -0.05631:         338:           2:           1:           0:      1.0000:           0:           0:           0:           0:           0:           0:
c...c...(...:    -0.09575:         339:           9:          12:           9:      0.0015:           0:           0:           0:           0:           0:           0:
c...c.......:     0.39033:         340:          14:          14:          10:      0.0076:           0:           0:           0:           0:           0:           0:
c...c...1...:     0.35690:         341:           8:          12:           8:      0.0015:           0:           0:           0:           0:           0:           0:
c...c...2...:     0.22000:         342:           8:           6:           5:      0.0110:           0:           0:           0:           0:           0:           0:
c...c...3...:     0.18355:         343:           3:           0:           1:      0.0256:           0:           0:           0:           0:           0:           0:
c...c...4...:     0.47577:         344:           1:           0:           1:      0.0015:           0:           0:           0:           0:           0:           0:
c...c...5...:     0.22972:         345:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
c...c...c...:    -0.18274:         346:          11:          11:           7:      0.0106:           0:           0:           0:           0:           0:           0:
c...n...(...:         0.0:         347:           0:           2:           0:      0.0000:           0:           0:           0:           0:           0:           0:
c...n...1...:         0.0:         348:           0:           2:           3:      0.0000:           0:           0:           0:           0:           0:           0:
c...n...2...:    -0.02105:         349:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
c...n...c...:     0.48770:         350:           4:           2:           2:      0.0166:           0:           0:           0:           0:           0:           0:
c...s...c...:    -0.40756:         351:           1:           0:           1:      0.0015:           0:           0:           0:           0:           0:           0:
n...(.......:     0.28827:         352:           3:           2:           1:      0.0256:           0:           0:           0:           0:           0:           0:
n...(...C...:     0.21276:         353:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
n...(...c...:    -0.26469:         354:           2:           1:           1:      0.0166:           0:           0:           0:           0:           0:           0:
n...(...n...:         0.0:         355:           0:           1:           0:      0.0000:           0:           0:           0:           0:           0:           0:
n...........:    -0.44497:         356:           6:           4:           6:      0.0015:           0:           0:           0:           0:           0:           0:
n...1.......:     0.10585:         357:           3:           3:           4:      0.0092:           0:           0:           0:           0:           0:           0:
n...1...c...:    -0.10718:         358:           3:           1:           4:      0.0092:           0:           0:           0:           0:           0:           0:
n...1...n...:         0.0:         359:           0:           2:           0:      0.0000:           0:           0:           0:           0:           0:           0:
n...2.......:     0.26014:         360:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
n...2...n...:    -0.04241:         361:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
n...C...(...:     0.47498:         362:           1:           2:           0:      1.0000:           0:           0:           0:           0:           0:           0:
n...C.......:    -0.31812:         363:           1:           2:           0:      1.0000:           0:           0:           0:           0:           0:           0:
n...c...(...:    -0.08633:         364:           1:           1:           1:      0.0015:           0:           0:           0:           0:           0:           0:
n...c.......:     0.29615:         365:           4:           4:           6:      0.0123:           0:           0:           0:           0:           0:           0:
n...c...1...:     0.26141:         366:           3:           3:           2:      0.0094:           0:           0:           0:           0:           0:           0:
n...c...2...:    -0.22132:         367:           1:           0:           1:      0.0015:           0:           0:           0:           0:           0:           0:
n...c...3...:         0.0:         368:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           0:
n...c...4...:         0.0:         369:           0:           1:           0:      0.0000:           0:           0:           0:           0:           0:           0:
n...c...c...:     0.31207:         370:           2:           0:           3:      0.0123:           0:           0:           0:           0:           0:           0:
n...c...n...:    -0.35523:         371:           1:           2:           0:      1.0000:           0:           0:           0:           0:           0:           0:
n...n...(...:    -0.00002:         372:           1:           0:           1:      0.0015:           0:           0:           0:           0:           0:           0:
n...n.......:     0.01070:         373:           1:           0:           1:      0.0015:           0:           0:           0:           0:           0:           0:
n...n...1...:    -0.13159:         374:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
n...n...c...:         0.0:         375:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           0:
n...s...c...:     0.02327:         376:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
s...........:     0.22844:         377:           2:           0:           1:      0.0166:           0:           0:           0:           0:           0:           0:
s...c...(...:    -0.15659:         378:           1:           0:           1:      0.0015:           0:           0:           0:           0:           0:           0:
s...c.......:     0.28659:         379:           2:           0:           1:      0.0166:           0:           0:           0:           0:           0:           0:
s...c...1...:     0.20689:         380:           2:           0:           1:      0.0166:           0:           0:           0:           0:           0:           0:
s...n...(...:     0.39585:         381:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
s...n.......:     0.35368:         382:           1:           0:           0:      1.0000:           0:           0:           0:           0:           0:           0:
Threshold=1 Number of SMILES Attributes(SA)=382 Number of active SA=272

* List of attributes which are absent in invisible training set and not blocked:
   1 $00001000000
   2 $00001001100
   3 $00010000100
   4 $00011000000
   5 $10001000010
   6 $10010000000
   7 $10011100000
   8 $10011100100
   9 $10011110000
  10 $11011000100
  11 $11011100000
  12 $11011101000
  13 $11011101100
  14 (...C...#...
  15 (...N...#...
  16 1...2...(...
  17 1...C...(...
  18 1...S...(...
  19 1...n...(...
  20 2...1.......
  21 2...Cl..(...
  22 2...S...1...
  23 3...c...(...
  24 4...(.......
  25 5...(.......
  26 5...........
  27 =...(...(...
  28 =...1.......
  29 =...2.......
  30 =...3...(...
  31 =...3.......
  32 =...C...1...
  33 =...C...3...
  34 =...N...1...
  35 =...S...(...
  36 C...(...2...
  37 C...(...5...
  38 C...1...2...
  39 C...1...=...
  40 C...1...C...
  41 C...2...=...
  42 C...3...=...
  43 C...=...1...
  44 C...=...2...
  45 C...=...3...
  46 C...C...#...
  47 C...C...1...
  48 C...N...C...
  49 C...O...1...
  50 C...O...C...
  51 C...n...2...
  52 F...C...(...
  53 F...C.......
  54 Br..(...4...
  55 Cl..(...(...
  56 Cl..2.......
  57 Cl..C...(...
  58 N...(...1...
  59 N...(...3...
  60 N...1...=...
  61 N...1...C...
  62 N...=...1...
  63 N...=...C...
  64 N...C...#...
  65 N...C...=...
  66 N...S...(...
  67 O...(...=...
  68 O...(...F...
  69 O...1.......
  70 O...1...C...
  71 O...C...1...
  72 O...c...2...
  73 O...c...5...
  74 P...S...C...
  75 S...(...=...
  76 S...(...N...
  77 S...1.......
  78 S...1...=...
  79 S...2...(...
  80 S...2.......
  81 S...=...N...
  82 S...C...1...
  83 S...C...=...
  84 S...C...C...
  85 S...N...(...
  86 S...N.......
  87 S...P...(...
  88 S...P.......
  89 c...(...2...
  90 c...1...2...
  91 c...1...O...
  92 c...1...S...
  93 c...2...Cl..
  94 c...3...(...
  95 c...3.......
  96 c...3...c...
  97 c...4...(...
  98 c...5...(...
  99 c...5.......
 100 c...5...c...
 101 c...C...N...
 102 c...O...(...
 103 c...O...1...
 104 c...c...3...
 105 c...c...4...
 106 c...c...5...
 107 c...n...2...
 108 c...s...c...
 109 n...(...C...
 110 n...2.......
 111 n...2...n...
 112 n...c...2...
 113 n...c...c...
 114 n...n...(...
 115 n...n.......
 116 n...n...1...
 117 n...s...c...
 118 s...........
 119 s...c...(...
 120 s...c.......
 121 s...c...1...
 122 s...n...(...
 123 s...n.......

* List of attributes which are absent in calibration set and not blocked:
   1 $00001000100
   2 $00001001100
   3 $00010000100
   4 $00011000000
   5 $10001000010
   6 $10010000000
   7 $10011100000
   8 $10011100100
   9 $11011000100
  10 $11011100000
  11 $11011101000
  12 $11011101100
  13 (...Br..(...
  14 (...N...#...
  15 1...2...(...
  16 1...N...(...
  17 1...S...(...
  18 1...n...(...
  19 2...1.......
  20 2...Cl..(...
  21 2...S...1...
  22 3...c...(...
  23 4...(.......
  24 5...(.......
  25 5...........
  26 =...(...(...
  27 =...1.......
  28 =...2.......
  29 =...3...(...
  30 =...3.......
  31 =...N...1...
  32 =...P...(...
  33 C...(...3...
  34 C...(...5...
  35 C...1...2...
  36 C...1...=...
  37 C...1...C...
  38 C...2...=...
  39 C...3...=...
  40 C...=...1...
  41 C...=...2...
  42 C...=...3...
  43 C...C...2...
  44 C...N...=...
  45 C...N...C...
  46 C...n...2...
  47 Br..(.......
  48 Br..(...4...
  49 Br..........
  50 Cl..(...1...
  51 Cl..2.......
  52 N...(...3...
  53 N...1.......
  54 N...1...=...
  55 N...1...C...
  56 N...=...1...
  57 N...C...#...
  58 N...C...=...
  59 N...S...(...
  60 O...(...=...
  61 O...(...F...
  62 O...C...1...
  63 O...c...5...
  64 P...=.......
  65 P...=...O...
  66 S...(...(...
  67 S...(...=...
  68 S...(...N...
  69 S...1.......
  70 S...1...=...
  71 S...2...(...
  72 S...2.......
  73 S...=...N...
  74 S...C...1...
  75 S...C...=...
  76 S...N...(...
  77 S...N.......
  78 c...(...2...
  79 c...1...2...
  80 c...1...S...
  81 c...2...Cl..
  82 c...4...(...
  83 c...5...(...
  84 c...5.......
  85 c...5...c...
  86 c...C...N...
  87 c...O...1...
  88 c...O...C...
  89 c...c...5...
  90 c...n...2...
  91 n...(...C...
  92 n...2.......
  93 n...2...n...
  94 n...C...(...
  95 n...C.......
  96 n...c...n...
  97 n...n...1...
  98 n...s...c...
  99 s...n...(...
 100 s...n.......

* List of attributes which are absent in invisible training and calibration sets and not blocked:
   1 $00001001100
   2 $00010000100
   3 $00011000000
   4 $10001000010
   5 $10010000000
   6 $10011100000
   7 $10011100100
   8 $11011000100
   9 $11011100000
  10 $11011101000
  11 $11011101100
  12 (...N...#...
  13 1...2...(...
  14 1...S...(...
  15 1...n...(...
  16 2...1.......
  17 2...Cl..(...
  18 2...S...1...
  19 3...c...(...
  20 4...(.......
  21 5...(.......
  22 5...........
  23 =...(...(...
  24 =...1.......
  25 =...2.......
  26 =...3...(...
  27 =...3.......
  28 =...N...1...
  29 C...(...5...
  30 C...1...2...
  31 C...1...=...
  32 C...1...C...
  33 C...2...=...
  34 C...3...=...
  35 C...=...1...
  36 C...=...2...
  37 C...=...3...
  38 C...N...C...
  39 C...n...2...
  40 Br..(...4...
  41 Cl..2.......
  42 N...(...3...
  43 N...1...=...
  44 N...1...C...
  45 N...=...1...
  46 N...C...#...
  47 N...C...=...
  48 N...S...(...
  49 O...(...=...
  50 O...(...F...
  51 O...C...1...
  52 O...c...5...
  53 S...(...=...
  54 S...(...N...
  55 S...1.......
  56 S...1...=...
  57 S...2...(...
  58 S...2.......
  59 S...=...N...
  60 S...C...1...
  61 S...C...=...
  62 S...N...(...
  63 S...N.......
  64 c...(...2...
  65 c...1...2...
  66 c...1...S...
  67 c...2...Cl..
  68 c...4...(...
  69 c...5...(...
  70 c...5.......
  71 c...5...c...
  72 c...C...N...
  73 c...O...1...
  74 c...c...5...
  75 c...n...2...
  76 n...(...C...
  77 n...2.......
  78 n...2...n...
  79 n...n...1...
  80 n...s...c...
  81 s...n...(...
  82 s...n.......
