LIST OF STRUCTURAL ATTRIBUTES (SA) AND THEIR CORRELATION WEIGHTS


The total number of SMILES: in train set NsmsTRN= 103  in test set NsmsTST= 101 Nact=485 NactSFk=485

SMILES is used  in the model
ID is number of SA in the completed list of SAs
NSs is the number of SMILES in training set with SA
NSc is the number of SMILES in invisible training set with SA
NVs is the number of SMILES in calibration set with SA

The number of SMILES in training set is 103
The number of SMILES in calibration set is 101

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  :        NSs :        NSc :        NSv : DEFECT[SAk]: TRN++      : TRN--      : iTRN++     : iTRN--     : CALIB++    : CALIB--    :
#...........:    -1.31744:           1:           9:           8:           8:      0.0005:           1:           8:           4:           4:           1:           7:
$00010000000:         0.0:           2:           0:           3:           5:      0.0000:           0:           0:           3:           0:           5:           0:
$00010000010:         0.0:           3:           0:           0:           1:      0.0000:           0:           0:           0:           0:           1:           0:
$00010000100:    12.43754:           4:           2:           1:           1:      0.0032:           2:           0:           1:           0:           1:           0:
$00010001000:    12.43503:           5:           1:           2:           1:      0.0001:           1:           0:           2:           0:           1:           0:
$00010100000:    -2.56152:           6:           4:           6:           1:      0.0058:           2:           2:           6:           0:           1:           0:
$00011000000:     5.56649:           7:           3:           3:           2:      0.0019:           3:           0:           3:           0:           2:           0:
$00011000100:     1.75349:           8:           1:           1:           2:      0.0034:           1:           0:           1:           0:           2:           0:
$00011001000:     0.24896:           9:           1:           0:           0:      1.0000:           1:           0:           0:           0:           0:           0:
$00110000100:     4.87783:          10:           1:           0:           0:      1.0000:           1:           0:           0:           0:           0:           0:
$00111000000:     0.44247:          11:           2:           0:           1:      0.0032:           1:           1:           0:           0:           1:           0:
$10001000000:     2.24794:          12:           3:           3:           0:      1.0000:           1:           2:           3:           0:           0:           0:
$10010000000:         0.0:          13:           0:           1:           0:      0.0000:           0:           0:           0:           1:           0:           0:
$10010000100:         0.0:          14:           0:           3:           2:      0.0000:           0:           0:           2:           1:           1:           1:
$10010010000:    -5.31394:          15:           1:           1:           0:      1.0000:           0:           1:           0:           1:           0:           0:
$10010100000:    -2.00151:          16:           1:           0:           0:      1.0000:           0:           1:           0:           0:           0:           0:
$10010110000:    -2.31603:          17:           1:           0:           1:      0.0001:           0:           1:           0:           0:           0:           1:
$10011000000:     5.62663:          18:          19:          11:          16:      0.0007:          14:           5:          10:           1:          15:           1:
$10011000010:         0.0:          19:           0:           1:           2:      0.0000:           0:           0:           1:           0:           0:           2:
$10011000100:     1.12679:          20:           1:           3:           6:      0.0071:           1:           0:           3:           0:           5:           1:
$10011001000:         0.0:          21:           0:           0:           1:      0.0000:           0:           0:           0:           0:           1:           0:
$10011100000:         0.0:          22:           0:           1:           5:      0.0000:           0:           0:           1:           0:           5:           0:
$10101000000:         0.0:          23:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           1:
$10110000000:   -11.25105:          24:           1:           1:           1:      0.0001:           0:           1:           1:           0:           1:           0:
$10110000100:     3.68847:          25:           3:           0:           1:      0.0048:           3:           0:           0:           0:           1:           0:
$10110001000:         0.0:          26:           0:           0:           1:      0.0000:           0:           0:           0:           0:           1:           0:
$10111000000:    -0.12696:          27:          47:          50:          40:      0.0007:          36:          11:          40:          10:          30:          10:
$10111000010:         0.0:          28:           0:           1:           0:      0.0000:           0:           0:           1:           0:           0:           0:
$10111000100:    10.56512:          29:           1:           1:           1:      0.0001:           1:           0:           1:           0:           1:           0:
$10111001000:    -7.74862:          30:           1:           0:           1:      0.0001:           1:           0:           0:           0:           1:           0:
$11011000000:         0.0:          31:           0:           0:           1:      0.0000:           0:           0:           0:           0:           1:           0:
$11111000000:    -0.50038:          32:           9:           8:           7:      0.0011:           1:           8:           4:           4:           0:           7:
(...(.......:    -0.12269:          33:          11:           7:          14:      0.0013:           9:           2:           6:           1:          12:           2:
(...........:    -0.49519:          34:         103:         101:         101:      0.0000:          70:          33:          83:          18:          77:          24:
(...C...#...:     9.49942:          35:           9:           7:           7:      0.0011:           1:           8:           3:           4:           0:           7:
(...C...(...:     1.55796:          36:          78:          79:          69:      0.0005:          50:          28:          64:          15:          48:          21:
(...F...(...:     2.62568:          37:           2:           1:           2:      0.0001:           2:           0:           1:           0:           2:           0:
(...Br..(...:         0.0:          38:           0:           1:           0:      0.0000:           0:           0:           1:           0:           0:           0:
(...Cl..(...:    -4.37657:          39:           1:           1:           2:      0.0034:           1:           0:           1:           0:           2:           0:
(...N...#...:     4.37495:          40:           1:           0:           1:      0.0001:           1:           0:           0:           0:           1:           0:
(...N...(...:     0.93344:          41:          32:          21:          29:      0.0004:          19:          13:          15:           6:          19:          10:
(...O...(...:     1.37196:          42:           3:           3:           2:      0.0019:           2:           1:           3:           0:           1:           1:
(...c...(...:     2.62681:          43:          18:          20:          26:      0.0019:          13:           5:          19:           1:          21:           5:
+...........:     0.50360:          44:          16:          13:          14:      0.0006:          10:           6:          12:           1:          13:           1:
+...[...(...:     0.81434:          45:          15:          12:          13:      0.0006:          10:           5:          11:           1:          12:           1:
-...(.......:     0.74513:          46:           1:           5:           4:      0.0060:           1:           0:           5:           0:           4:           0:
-...........:    -2.43975:          47:           9:           9:           9:      0.0001:           5:           4:           8:           1:           8:           1:
-...[...(...:    -1.25213:          48:           7:           3:           4:      0.0026:           4:           3:           2:           1:           3:           1:
/...(.......:     1.87630:          49:           3:           5:           0:      1.0000:           1:           2:           4:           1:           0:           0:
/...........:    -0.56356:          50:          13:          13:           5:      0.0043:           9:           4:           9:           4:           2:           3:
/...1...(...:     2.49859:          51:           4:           0:           1:      0.0058:           4:           0:           0:           0:           1:           0:
/...C...(...:     0.43419:          52:          10:           4:           2:      0.0064:           8:           2:           3:           1:           2:           0:
/...C.../...:     4.62227:          53:           1:           3:           0:      1.0000:           1:           0:           3:           0:           0:           0:
1...(...(...:     8.56446:          54:           3:           4:           5:      0.0025:           3:           0:           4:           0:           4:           1:
1...(...-...:         0.0:          55:           0:           4:           1:      0.0000:           0:           0:           4:           0:           1:           0:
1...(.......:    -1.12975:          56:          51:          52:          50:      0.0000:          31:          20:          45:           7:          32:          18:
1...-.......:    -3.12531:          57:           1:           0:           0:      1.0000:           0:           1:           0:           0:           0:           0:
1...........:    -0.00364:          58:         103:         101:         101:      0.0000:          70:          33:          83:          18:          77:          24:
1.../.......:     2.31574:          59:           9:           5:           2:      0.0061:           9:           0:           5:           0:           2:           0:
1...2...(...:         0.0:          60:           0:           2:           4:      0.0000:           0:           0:           2:           0:           1:           3:
1...3...(...:         0.0:          61:           0:           0:           1:      0.0000:           0:           0:           0:           0:           1:           0:
1...C...(...:    -4.06683:          62:          22:          20:          20:      0.0004:          17:           5:          16:           4:          13:           7:
1...Cl..(...:         0.0:          63:           0:           1:           0:      0.0000:           0:           0:           1:           0:           0:           0:
1...N...(...:    -3.50456:          64:           2:           2:           3:      0.0021:           2:           0:           2:           0:           3:           0:
1...O...(...:     4.25150:          65:           1:           1:           0:      1.0000:           1:           0:           1:           0:           0:           0:
1...[...+...:    -2.75046:          66:           1:           0:           0:      1.0000:           0:           1:           0:           0:           0:           0:
1...c...(...:    -0.56293:          67:          55:          46:          43:      0.0011:          33:          22:          32:          14:          29:          14:
1...c...-...:    11.56421:          68:           1:           4:           1:      0.0001:           0:           1:           4:           0:           1:           0:
1...c.../...:    -5.55861:          69:           5:           4:           3:      0.0024:           1:           4:           3:           1:           0:           3:
1...c...1...:   -11.25248:          70:           1:           0:           1:      0.0001:           0:           1:           0:           0:           0:           1:
2...(...(...:    -0.93459:          71:           1:           0:           1:      0.0001:           1:           0:           0:           0:           1:           0:
2...(...-...:    -2.12247:          72:           1:           0:           1:      0.0001:           1:           0:           0:           0:           1:           0:
2...(.......:     0.75273:          73:          30:          31:          36:      0.0010:          20:          10:          28:           3:          28:           8:
2...........:     1.12136:          74:          82:          81:          88:      0.0004:          60:          22:          67:          14:          71:          17:
2.../.......:     0.68372:          75:           3:           1:           1:      0.0048:           3:           0:           1:           0:           1:           0:
2.../...1...:     1.44056:          76:           3:           1:           1:      0.0048:           3:           0:           1:           0:           1:           0:
2...1.......:    -1.37671:          77:           3:           6:           8:      0.0046:           2:           1:           5:           1:           5:           3:
2...C...#...:         0.0:          78:           0:           0:           1:      0.0000:           0:           0:           0:           0:           1:           0:
2...C...(...:     2.06576:          79:           8:           4:           5:      0.0022:           7:           1:           3:           1:           5:           0:
2...C.../...:     1.37756:          80:           2:           1:           0:      1.0000:           0:           2:           0:           1:           0:           0:
2...N...(...:     3.62599:          81:          14:           5:           8:      0.0026:          12:           2:           4:           1:           6:           2:
2...c...(...:    -2.56040:          82:          56:          56:          59:      0.0004:          37:          19:          44:          12:          44:          15:
2...c...-...:    -3.94190:          83:           1:           0:           1:      0.0001:           1:           0:           0:           0:           1:           0:
2...c.../...:         0.0:          84:           0:           1:           0:      0.0000:           0:           0:           1:           0:           0:           0:
2...c...1...:     2.18777:          85:          32:          35:          38:      0.0009:          23:           9:          31:           4:          32:           6:
2...c...2...:    -3.62790:          86:           1:           0:           0:      1.0000:           0:           1:           0:           0:           0:           0:
3...(...(...:         0.0:          87:           0:           0:           1:      0.0000:           0:           0:           0:           0:           1:           0:
3...(.......:     1.49656:          88:          42:          37:          30:      0.0015:          35:           7:          32:           5:          29:           1:
3...........:     2.43833:          89:          51:          47:          40:      0.0011:          43:           8:          41:           6:          36:           4:
3...1.......:         0.0:          90:           0:           0:           1:      0.0000:           0:           0:           0:           0:           1:           0:
3...2.......:     2.87220:          91:           7:           9:           5:      0.0015:           6:           1:           8:           1:           5:           0:
3...=...1...:     3.43874:          92:           3:           1:           1:      0.0048:           3:           0:           1:           0:           1:           0:
3...C...(...:    -2.18488:          93:          12:          14:          12:      0.0001:          10:           2:          13:           1:          10:           2:
3...C...1...:         0.0:          94:           0:           0:           2:      0.0000:           0:           0:           0:           0:           2:           0:
3...N...(...:         0.0:          95:           0:           1:           1:      0.0000:           0:           0:           0:           1:           1:           0:
3...c...(...:     3.24553:          96:          25:          17:          19:      0.0012:          22:           3:          16:           1:          18:           1:
3...c.../...:         0.0:          97:           0:           5:           0:      0.0000:           0:           0:           2:           3:           0:           0:
3...c...2...:    -2.31730:          98:           1:           1:           4:      0.0060:           1:           0:           1:           0:           3:           1:
4...(.......:     2.99528:          99:           3:           3:           6:      0.0034:           3:           0:           3:           0:           6:           0:
4...........:     0.06271:         100:           8:           6:           8:      0.0001:           7:           1:           6:           0:           8:           0:
4...2.......:    -1.43686:         101:           1:           0:           0:      1.0000:           0:           1:           0:           0:           0:           0:
4...5...(...:         0.0:         102:           0:           1:           2:      0.0000:           0:           0:           1:           0:           2:           0:
4...C...(...:     3.49641:         103:           7:           3:           4:      0.0026:           6:           1:           3:           0:           4:           0:
4...c...(...:         0.0:         104:           0:           2:           2:      0.0000:           0:           0:           2:           0:           2:           0:
4...c...-...:         0.0:         105:           0:           1:           2:      0.0000:           0:           0:           1:           0:           2:           0:
4...c...3...:     7.75432:         106:           2:           2:           2:      0.0001:           2:           0:           2:           0:           2:           0:
5...(...-...:         0.0:         107:           0:           1:           2:      0.0000:           0:           0:           1:           0:           2:           0:
5...(.......:    -0.56151:         108:           1:           2:           3:      0.0050:           1:           0:           2:           0:           3:           0:
5...........:    -1.55910:         109:           1:           2:           3:      0.0050:           1:           0:           2:           0:           3:           0:
5...4.......:         0.0:         110:           0:           1:           2:      0.0000:           0:           0:           1:           0:           2:           0:
5...c...(...:    -2.18816:         111:           1:           2:           3:      0.0050:           1:           0:           2:           0:           3:           0:
5...c...4...:    -2.30755:         112:           1:           1:           1:      0.0001:           1:           0:           1:           0:           1:           0:
=...(...(...:         0.0:         113:           0:           0:           1:      0.0000:           0:           0:           0:           0:           1:           0:
=...(.......:     0.75359:         114:          76:          76:          80:      0.0003:          54:          22:          61:          15:          59:          21:
=...(...1...:   -10.12677:         115:           1:           2:           1:      0.0001:           1:           0:           2:           0:           1:           0:
=...(...2...:    -0.93489:         116:           2:           1:           0:      1.0000:           0:           2:           0:           1:           0:           0:
=...........:     0.37940:         117:          88:          85:          87:      0.0000:          58:          30:          67:          18:          63:          24:
=...1.......:     0.43712:         118:          23:          21:          13:      0.0026:          23:           0:          19:           2:          11:           2:
=...1.../...:     4.81208:         119:           2:           4:           0:      1.0000:           2:           0:           4:           0:           0:           0:
=...2.......:     0.18538:         120:           8:           6:           4:      0.0032:           8:           0:           3:           3:           4:           0:
=...3...(...:     3.74570:         121:           3:           1:           1:      0.0048:           3:           0:           1:           0:           1:           0:
=...3.......:     1.56509:         122:           3:           1:           1:      0.0048:           3:           0:           1:           0:           1:           0:
=...4.......:     4.68317:         123:           1:           0:           0:      1.0000:           1:           0:           0:           0:           0:           0:
=...C...(...:     0.68610:         124:          18:          16:          11:      0.0023:          15:           3:          14:           2:           6:           5:
=...C.../...:    -0.99843:         125:          12:          12:           5:      0.0039:           8:           4:           8:           4:           2:           3:
=...C...1...:    -1.50181:         126:          10:           4:          11:      0.0006:           8:           2:           4:           0:           6:           5:
=...C...2...:    -1.25167:         127:           4:           5:           3:      0.0013:           4:           0:           3:           2:           2:           1:
=...C...3...:         0.0:         128:           0:           1:           0:      0.0000:           0:           0:           0:           1:           0:           0:
=...N...(...:         0.0:         129:           0:           2:           1:      0.0000:           0:           0:           2:           0:           1:           0:
=...N...2...:    -9.12363:         130:           2:           3:           2:      0.0001:           1:           1:           2:           1:           1:           1:
=...O...(...:     4.75069:         131:          66:          72:          74:      0.0007:          45:          21:          58:          14:          54:          20:
=...P...(...:    -4.18461:         132:           2:           1:           1:      0.0032:           0:           2:           0:           1:           0:           1:
=...[...+...:         0.0:         133:           0:           1:           1:      0.0000:           0:           0:           1:           0:           1:           0:
@...........:    -1.12435:         134:          27:          30:          19:      0.0016:          22:           5:          26:           4:          17:           2:
@...[...(...:     4.30897:         135:          10:          16:           7:      0.0016:           8:           2:          15:           1:           7:           0:
@...[...1...:         0.0:         136:           0:           1:           0:      0.0000:           0:           0:           0:           1:           0:           0:
@...[...2...:    -0.25381:         137:           2:           5:           4:      0.0034:           1:           1:           5:           0:           3:           1:
@@..........:    -0.00166:         138:          54:          46:          47:      0.0006:          36:          18:          34:          12:          30:          17:
@@..[...(...:    -0.87546:         139:          25:          30:          27:      0.0005:          15:          10:          21:           9:          18:           9:
@@..[.../...:     2.24756:         140:           4:           0:           1:      0.0058:           4:           0:           0:           0:           1:           0:
@@..[...1...:    -1.55832:         141:           3:           1:           2:      0.0019:           3:           0:           1:           0:           1:           1:
@@..[...2...:    -0.25106:         142:          10:          12:           7:      0.0016:           9:           1:          11:           1:           6:           1:
C...#.......:    -1.55870:         143:           9:           8:           8:      0.0005:           1:           8:           4:           4:           1:           7:
C...#...C...:     2.12043:         144:           8:           8:           7:      0.0006:           0:           8:           4:           4:           0:           7:
C...(...(...:    -0.87724:         145:          11:           7:          11:      0.0001:           9:           2:           6:           1:          10:           1:
C...(.......:    -0.06742:         146:         102:         100:         100:      0.0000:          69:          33:          82:          18:          77:          23:
C...(.../...:     5.31365:         147:           2:           2:           0:      1.0000:           0:           2:           1:           1:           0:           0:
C...(...1...:    -0.49754:         148:          40:          43:          35:      0.0006:          22:          18:          37:           6:          24:          11:
C...(...2...:     0.56163:         149:          21:          26:          28:      0.0015:          15:           6:          24:           2:          23:           5:
C...(...3...:     2.43564:         150:          17:          23:          13:      0.0012:          14:           3:          18:           5:          13:           0:
C...(...4...:     3.56515:         151:           3:           1:           4:      0.0015:           3:           0:           1:           0:           4:           0:
C...(...=...:     0.05972:         152:          75:          71:          76:      0.0002:          53:          22:          57:          14:          55:          21:
C...(...C...:     0.12547:         153:          58:          60:          57:      0.0000:          38:          20:          47:          13:          39:          18:
C...........:    -0.87700:         154:         103:         101:         101:      0.0000:          70:          33:          83:          18:          77:          24:
C.../...(...:     1.80796:         155:           3:           4:           0:      1.0000:           1:           2:           3:           1:           0:           0:
C.../.......:     0.55921:         156:          13:          13:           5:      0.0043:           9:           4:           9:           4:           2:           3:
C.../...1...:     4.81747:         157:           2:           4:           0:      1.0000:           2:           0:           4:           0:           0:           0:
C.../...C...:     3.00404:         158:           7:           1:           2:      0.0054:           7:           0:           1:           0:           2:           0:
C...1...(...:    -1.25412:         159:          18:          18:          23:      0.0013:          16:           2:          16:           2:          20:           3:
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c...-.......:    -0.31267:         482:           2:           5:           4:      0.0034:           1:           1:           5:           0:           4:           0:
c...-...1...:    -3.37330:         483:           1:           0:           0:      1.0000:           0:           1:           0:           0:           0:           0:
c...........:    -0.80919:         484:         101:          99:          99:      0.0000:          69:          32:          81:          18:          76:          23:
c.../.......:    -2.62033:         485:           5:          10:           3:      0.0024:           1:           4:           6:           4:           0:           3:
c.../...C...:    -2.74540:         486:           5:          10:           3:      0.0024:           1:           4:           6:           4:           0:           3:
c...1...(...:     0.37662:         487:          40:          42:          35:      0.0006:          21:          19:          36:           6:          20:          15:
c...1...-...:    -1.87610:         488:           1:           0:           0:      1.0000:           0:           1:           0:           0:           0:           0:
c...1.......:    -0.81207:         489:          93:          94:          92:      0.0000:          61:          32:          77:          17:          70:          22:
c...1...2...:     0.81507:         490:           2:           5:           6:      0.0050:           1:           1:           5:           0:           3:           3:
c...1...3...:         0.0:         491:           0:           0:           1:      0.0000:           0:           0:           0:           0:           1:           0:
c...1...C...:    -3.06533:         492:          20:          13:          19:      0.0002:          14:           6:          12:           1:          16:           3:
c...1...Cl..:         0.0:         493:           0:           1:           0:      0.0000:           0:           0:           1:           0:           0:           0:
c...1...N...:         0.0:         494:           0:           0:           2:      0.0000:           0:           0:           0:           0:           2:           0:
c...1...O...:    -2.68654:         495:          20:          26:          21:      0.0003:          15:           5:          21:           5:          16:           5:
c...1...[...:    -0.00453:         496:           5:           0:           2:      0.0041:           4:           1:           0:           0:           2:           0:
c...1...\...:     2.49669:         497:           2:           3:           0:      1.0000:           2:           0:           3:           0:           0:           0:
c...1...c...:     0.50204:         498:          81:          77:          85:      0.0003:          53:          28:          62:          15:          64:          21:
c...2...(...:     0.00097:         499:          18:          19:          24:      0.0015:          12:           6:          17:           2:          20:           4:
c...2.......:     1.75340:         500:          70:          72:          81:      0.0008:          49:          21:          59:          13:          65:          16:
c...2...C...:     4.49705:         501:           8:          11:          12:      0.0021:           8:           0:           9:           2:          10:           2:
c...2...N...:     2.31613:         502:          13:           3:           3:      0.0060:          11:           2:           2:           1:           3:           0:
c...2...O...:     1.12422:         503:           4:           6:          11:      0.0047:           4:           0:           6:           0:          10:           1:
c...2...[...:         0.0:         504:           0:           1:           0:      0.0000:           0:           0:           0:           1:           0:           0:
c...2...c...:    -0.37406:         505:          70:          72:          80:      0.0007:          49:          21:          59:          13:          64:          16:
c...3...(...:     1.25285:         506:          21:          28:          16:      0.0012:          18:           3:          24:           4:          16:           0:
c...3.......:     0.87306:         507:          38:          32:          29:      0.0012:          32:           6:          28:           4:          27:           2:
c...3...C...:         0.0:         508:           0:           1:           2:      0.0000:           0:           0:           1:           0:           2:           0:
c...3...O...:    -3.44040:         509:           1:           0:           2:      0.0034:           0:           1:           0:           0:           1:           1:
c...3...[...:     3.05838:         510:           1:           0:           0:      1.0000:           1:           0:           0:           0:           0:           0:
c...3...c...:     1.75309:         511:          38:          32:          29:      0.0012:          32:           6:          28:           4:          27:           2:
c...4...(...:         0.0:         512:           0:           2:           3:      0.0000:           0:           0:           2:           0:           3:           0:
c...4.......:     0.62344:         513:           3:           5:           5:      0.0025:           3:           0:           5:           0:           5:           0:
c...4...5...:         0.0:         514:           0:           1:           2:      0.0000:           0:           0:           1:           0:           2:           0:
c...4...C...:     2.56638:         515:           1:           2:           2:      0.0034:           1:           0:           2:           0:           2:           0:
c...4...c...:     1.30819:         516:           3:           5:           5:      0.0025:           3:           0:           5:           0:           5:           0:
c...5...(...:    -1.37663:         517:           1:           1:           1:      0.0001:           1:           0:           1:           0:           1:           0:
c...5.......:     0.50429:         518:           1:           2:           3:      0.0050:           1:           0:           2:           0:           3:           0:
c...5...C...:         0.0:         519:           0:           1:           2:      0.0000:           0:           0:           1:           0:           2:           0:
c...5...c...:    -0.37387:         520:           1:           1:           1:      0.0001:           1:           0:           1:           0:           1:           0:
c...C...(...:     8.93870:         521:          41:          51:          43:      0.0003:          27:          14:          42:           9:          34:           9:
c...C.......:     0.93797:         522:          49:          64:          58:      0.0009:          32:          17:          54:          10:          47:          11:
c...C...1...:         0.0:         523:           0:           0:           3:      0.0000:           0:           0:           0:           0:           2:           1:
c...C...C...:     1.87481:         524:           6:          14:          14:      0.0040:           4:           2:          13:           1:          14:           0:
c...C...N...:    -1.99666:         525:           3:           0:           1:      0.0048:           1:           2:           0:           0:           0:           1:
c...C...S...:    -1.62371:         526:           5:           7:           2:      0.0041:           2:           3:           7:           0:           2:           0:
c...F.......:     5.62937:         527:           2:           2:           2:      0.0001:           2:           0:           2:           0:           2:           0:
c...Br......:         0.0:         528:           0:           1:           3:      0.0000:           0:           0:           1:           0:           1:           2:
c...Cl......:     2.68638:         529:           9:           9:          12:      0.0015:           9:           0:           8:           1:          10:           2:
c...N...(...:     1.50073:         530:           4:           7:           5:      0.0012:           4:           0:           6:           1:           5:           0:
c...N.......:     2.62555:         531:           6:          15:          16:      0.0046:           6:           0:          13:           2:          15:           1:
c...N...=...:         0.0:         532:           0:           2:           1:      0.0000:           0:           0:           1:           1:           0:           1:
c...N...C...:     4.31368:         533:           1:           2:           7:      0.0074:           1:           0:           2:           0:           7:           0:
c...N...N...:    -1.81039:         534:           1:           4:           3:      0.0050:           1:           0:           4:           0:           3:           0:
c...O...(...:    -1.94035:         535:           2:           3:           2:      0.0001:           2:           0:           3:           0:           2:           0:
c...O.......:    -0.43500:         536:           5:           8:           8:      0.0024:           5:           0:           8:           0:           8:           0:
c...O.../...:    -1.56328:         537:           1:           1:           0:      1.0000:           1:           0:           1:           0:           0:           0:
c...O...2...:     8.62069:         538:           2:           3:           3:      0.0021:           2:           0:           3:           0:           3:           0:
c...O...C...:     1.37941:         539:           2:           3:           5:      0.0043:           2:           0:           3:           0:           5:           0:
c...[.......:     3.56129:         540:           4:           5:           2:      0.0032:           2:           2:           5:           0:           2:           0:
c...[...H...:     7.99528:         541:           1:           2:           2:      0.0034:           1:           0:           2:           0:           2:           0:
c...\.......:     5.06492:         542:           4:           0:           1:      0.0058:           4:           0:           0:           0:           1:           0:
c...\...C...:     2.99785:         543:           4:           0:           1:      0.0058:           4:           0:           0:           0:           1:           0:
c...c...(...:    -0.12294:         544:          76:          82:          69:      0.0004:          49:          27:          66:          16:          50:          19:
c...c.......:    -0.68984:         545:         101:          99:          98:      0.0001:          69:          32:          81:          18:          75:          23:
c...c...1...:     0.69103:         546:          86:          84:          86:      0.0001:          55:          31:          69:          15:          65:          21:
c...c...2...:     1.19151:         547:          56:          67:          70:      0.0012:          37:          19:          55:          12:          57:          13:
c...c...3...:     0.74974:         548:          22:          26:          20:      0.0004:          18:           4:          22:           4:          18:           2:
c...c...4...:     1.25010:         549:           3:           5:           5:      0.0025:           3:           0:           5:           0:           5:           0:
c...c...5...:    -3.80975:         550:           1:           1:           1:      0.0001:           1:           0:           1:           0:           1:           0:
c...c...[...:     1.81244:         551:           3:           3:           0:      1.0000:           1:           2:           3:           0:           0:           0:
c...c...c...:    -0.56084:         552:          75:          78:          77:      0.0002:          54:          21:          63:          15:          58:          19:
c...n...(...:     0.05897:         553:          12:           3:           6:      0.0032:          10:           2:           3:           0:           5:           1:
c...n...1...:     7.30842:         554:           4:           4:           6:      0.0021:           4:           0:           4:           0:           6:           0:
c...n...2...:     1.56179:         555:          10:           9:          15:      0.0021:           9:           1:           9:           0:          15:           0:
c...n...3...:         0.0:         556:           0:           1:           1:      0.0000:           0:           0:           1:           0:           1:           0:
c...n...c...:    -1.68999:         557:           3:           2:           1:      0.0048:           2:           1:           2:           0:           1:           0:
c...o...1...:     0.81238:         558:           6:           7:           2:      0.0048:           3:           3:           7:           0:           2:           0:
c...o...2...:         0.0:         559:           0:           0:           1:      0.0000:           0:           0:           0:           0:           1:           0:
n...(.......:     1.37182:         560:          12:           4:           6:      0.0032:          10:           2:           4:           0:           5:           1:
n...(...c...:     2.56568:         561:          12:           4:           6:      0.0032:          10:           2:           4:           0:           5:           1:
n...+.......:    -0.99975:         562:           4:           3:           0:      1.0000:           1:           3:           3:           0:           0:           0:
n...+...[...:    -0.94172:         563:           4:           3:           0:      1.0000:           1:           3:           3:           0:           0:           0:
n...........:     4.06455:         564:          32:          23:          31:      0.0001:          25:           7:          23:           0:          30:           1:
n...1.......:     4.81486:         565:           5:           8:          10:      0.0034:           4:           1:           8:           0:          10:           0:
n...1...c...:     2.12006:         566:           2:           5:           5:      0.0043:           1:           1:           5:           0:           5:           0:
n...2.......:    -0.05907:         567:          10:           9:          15:      0.0021:           9:           1:           9:           0:          15:           0:
n...2...c...:    -0.37170:         568:          10:           9:          15:      0.0021:           9:           1:           9:           0:          15:           0:
n...3.......:         0.0:         569:           0:           1:           1:      0.0000:           0:           0:           1:           0:           1:           0:
n...3...c...:         0.0:         570:           0:           1:           1:      0.0000:           0:           0:           1:           0:           1:           0:
n...H.......:     7.81287:         571:           1:           2:           2:      0.0034:           1:           0:           2:           0:           2:           0:
n...H...[...:     7.93273:         572:           1:           2:           2:      0.0034:           1:           0:           2:           0:           2:           0:
n...[...(...:     8.56008:         573:           1:           2:           2:      0.0034:           1:           0:           2:           0:           2:           0:
n...[.......:     0.31159:         574:           5:           5:           2:      0.0041:           2:           3:           5:           0:           2:           0:
n...[...C...:    -5.12414:         575:           1:           0:           0:      1.0000:           0:           1:           0:           0:           0:           0:
n...[...c...:     1.37956:         576:           3:           3:           0:      1.0000:           1:           2:           3:           0:           0:           0:
n...c...(...:     7.50321:         577:           3:           4:           9:      0.0050:           3:           0:           4:           0:           9:           0:
n...c.......:    -1.99512:         578:          28:          17:          28:      0.0001:          24:           4:          17:           0:          27:           1:
n...c...1...:     3.50152:         579:           4:           2:           1:      0.0058:           3:           1:           2:           0:           1:           0:
n...c...2...:     3.00392:         580:           2:           5:           7:      0.0055:           2:           0:           5:           0:           7:           0:
n...c...3...:     1.68598:         581:          20:           8:          13:      0.0020:          17:           3:           8:           0:          13:           0:
n...c...c...:    -1.99571:         582:           3:           2:           2:      0.0019:           2:           1:           2:           0:           1:           1:
n...n...(...:         0.0:         583:           0:           1:           0:      0.0000:           0:           0:           1:           0:           0:           0:
n...n.......:         0.0:         584:           0:           1:           0:      0.0000:           0:           0:           1:           0:           0:           0:
n...n...1...:         0.0:         585:           0:           1:           0:      0.0000:           0:           0:           1:           0:           0:           0:
n...o...2...:         0.0:         586:           0:           0:           2:      0.0000:           0:           0:           0:           0:           2:           0:
o...........:     4.50376:         587:           9:          10:           8:      0.0005:           6:           3:          10:           0:           8:           0:
o...1.......:     5.93413:         588:           9:          10:           6:      0.0019:           6:           3:          10:           0:           6:           0:
o...1...c...:     1.37162:         589:           6:           7:           2:      0.0048:           3:           3:           7:           0:           2:           0:
o...1...n...:     7.12837:         590:           3:           3:           4:      0.0015:           3:           0:           3:           0:           4:           0:
o...2.......:         0.0:         591:           0:           0:           3:      0.0000:           0:           0:           0:           0:           3:           0:
o...2...c...:         0.0:         592:           0:           0:           3:      0.0000:           0:           0:           0:           0:           3:           0:
o...c...(...:     2.68299:         593:           6:           7:           2:      0.0048:           3:           3:           7:           0:           2:           0:
o...c.......:     0.50134:         594:           6:           7:           2:      0.0048:           3:           3:           7:           0:           2:           0:
o...n.......:         0.0:         595:           0:           0:           2:      0.0000:           0:           0:           0:           0:           2:           0:
o...n...c...:         0.0:         596:           0:           0:           2:      0.0000:           0:           0:           0:           0:           2:           0:
s...........:     0.94038:         597:           6:           4:           5:      0.0008:           4:           2:           4:           0:           5:           0:
s...1.......:    -0.12985:         598:           6:           4:           5:      0.0008:           4:           2:           4:           0:           5:           0:
s...1...c...:     1.74772:         599:           6:           4:           4:      0.0019:           4:           2:           4:           0:           4:           0:
s...1...n...:         0.0:         600:           0:           0:           1:      0.0000:           0:           0:           0:           0:           1:           0:
Threshold=1 Number of SMILES Attributes(SA)=600 Number of active SA=485

* List of attributes which are absent in invisible training set and not blocked:
   1 $00011001000
   2 $00110000100
   3 $00111000000
   4 $10010100000
   5 $10010110000
   6 $10110000100
   7 $10111001000
   8 (...N...#...
   9 /...1...(...
  10 1...-.......
  11 1...[...+...
  12 1...c...1...
  13 2...(...(...
  14 2...(...-...
  15 2...c...-...
  16 2...c...2...
  17 4...2.......
  18 =...4.......
  19 @@..[.../...
  20 C...1...2...
  21 C...3...C...
  22 C...4...2...
  23 C...4...=...
  24 C...Cl..(...
  25 C...N...=...
  26 C...O...3...
  27 C...O...C...
  28 C...[...3...
  29 C...[...4...
  30 F...(...C...
  31 F...C.......
  32 F...C...=...
  33 H...[...4...
  34 Cl..C.......
  35 Cl..C...C...
  36 N...#.......
  37 N...#...C...
  38 N...N...C...
  39 N...[...1...
  40 N...[...=...
  41 N...\...(...
  42 N...\...C...
  43 O...3.......
  44 O...=...4...
  45 O...[...C...
  46 S...=.......
  47 S...=...P...
  48 [...(...1...
  49 [.../...1...
  50 [...2...4...
  51 [...3...2...
  52 [...4.......
  53 [...4...C...
  54 [...4...[...
  55 [...=...O...
  56 [...C...N...
  57 \...(...1...
  58 \...1...=...
  59 \...N...(...
  60 \...N...C...
  61 \...c...3...
  62 c...-...1...
  63 c...1...-...
  64 c...1...[...
  65 c...3...O...
  66 c...3...[...
  67 c...C...N...
  68 c...\.......
  69 c...\...C...
  70 n...[...C...

* List of attributes which are absent in calibration set and not blocked:
   1 $00011001000
   2 $00110000100
   3 $10001000000
   4 $10010010000
   5 $10010100000
   6 /...(.......
   7 /...C.../...
   8 1...-.......
   9 1...O...(...
  10 1...[...+...
  11 2...C.../...
  12 2...c...2...
  13 4...2.......
  14 =...(...2...
  15 =...1.../...
  16 =...4.......
  17 C...(.../...
  18 C.../...(...
  19 C.../...1...
  20 C...4...2...
  21 C...4...=...
  22 C...Cl..(...
  23 C...[...3...
  24 C...[...4...
  25 C...\...C...
  26 F...C...=...
  27 Cl..C...C...
  28 N...C...=...
  29 N...[...2...
  30 N...[...=...
  31 O...(.../...
  32 O.../.......
  33 O.../...1...
  34 O...=...4...
  35 O...[...C...
  36 O...\...1...
  37 O...c...2...
  38 S...C...(...
  39 Se..........
  40 Se..[...=...
  41 [...1...=...
  42 [...1...C...
  43 [...2...4...
  44 [...2...[...
  45 [...3...2...
  46 [...4...[...
  47 [...=...O...
  48 [...=...P...
  49 [...C...N...
  50 [...Se......
  51 [...Se..[...
  52 [...n...+...
  53 \...(...O...
  54 \...1.../...
  55 \...C...C...
  56 \...N...C...
  57 \...O.......
  58 c...-...1...
  59 c...1...-...
  60 c...1...\...
  61 c...3...[...
  62 c...O.../...
  63 c...c...[...
  64 n...+.......
  65 n...+...[...
  66 n...[...C...
  67 n...[...c...

* List of attributes which are absent in invisible training and calibration sets and not blocked:
   1 $00011001000
   2 $00110000100
   3 $10010100000
   4 1...-.......
   5 1...[...+...
   6 2...c...2...
   7 4...2.......
   8 =...4.......
   9 C...4...2...
  10 C...4...=...
  11 C...Cl..(...
  12 C...[...3...
  13 C...[...4...
  14 F...C...=...
  15 Cl..C...C...
  16 N...[...=...
  17 O...=...4...
  18 O...[...C...
  19 [...2...4...
  20 [...3...2...
  21 [...4...[...
  22 [...=...O...
  23 [...C...N...
  24 \...N...C...
  25 c...-...1...
  26 c...1...-...
  27 c...3...[...
  28 n...[...C...
