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=379 NactSFk=379

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--    :
#...........:     0.99773:           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:    13.50090:           4:           2:           1:           1:      0.0032:           2:           0:           1:           0:           1:           0:
$00010001000:         0.0:           5:           1:           2:           1:      0.0000:           1:           0:           2:           0:           1:           0:
$00010100000:     0.37619:           6:           4:           6:           1:      0.0058:           2:           2:           6:           0:           1:           0:
$00011000000:     6.31028:           7:           3:           3:           2:      0.0019:           3:           0:           3:           0:           2:           0:
$00011000100:         0.0:           8:           1:           1:           2:      0.0000:           1:           0:           1:           0:           2:           0:
$00011001000:         0.0:           9:           1:           0:           0:      0.0000:           1:           0:           0:           0:           0:           0:
$00110000100:         0.0:          10:           1:           0:           0:      0.0000:           1:           0:           0:           0:           0:           0:
$00111000000:     4.74964:          11:           2:           0:           1:      0.0032:           1:           1:           0:           0:           1:           0:
$10001000000:     1.87812:          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:         0.0:          15:           1:           1:           0:      0.0000:           0:           1:           0:           1:           0:           0:
$10010100000:         0.0:          16:           1:           0:           0:      0.0000:           0:           1:           0:           0:           0:           0:
$10010110000:         0.0:          17:           1:           0:           1:      0.0000:           0:           1:           0:           0:           0:           1:
$10011000000:     6.31331:          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:         0.0:          20:           1:           3:           6:      0.0000:           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:         0.0:          24:           1:           1:           1:      0.0000:           0:           1:           1:           0:           1:           0:
$10110000100:     1.81575:          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:     2.37087:          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:         0.0:          29:           1:           1:           1:      0.0000:           1:           0:           1:           0:           1:           0:
$10111001000:         0.0:          30:           1:           0:           1:      0.0000:           1:           0:           0:           0:           1:           0:
$11011000000:         0.0:          31:           0:           0:           1:      0.0000:           0:           0:           0:           0:           1:           0:
$11111000000:    -1.06146:          32:           9:           8:           7:      0.0011:           1:           8:           4:           4:           0:           7:
(...(.......:    -0.69100:          33:          11:           7:          14:      0.0013:           9:           2:           6:           1:          12:           2:
(...........:    -0.30795:          34:         103:         101:         101:      0.0000:          70:          33:          83:          18:          77:          24:
(...C...#...:    12.30972:          35:           9:           7:           7:      0.0011:           1:           8:           3:           4:           0:           7:
(...C...(...:     0.81558:          36:          78:          79:          69:      0.0005:          50:          28:          64:          15:          48:          21:
(...F...(...:     1.62974:          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..(...:         0.0:          39:           1:           1:           2:      0.0000:           1:           0:           1:           0:           2:           0:
(...N...#...:         0.0:          40:           1:           0:           1:      0.0000:           1:           0:           0:           0:           1:           0:
(...N...(...:     0.93321:          41:          32:          21:          29:      0.0004:          19:          13:          15:           6:          19:          10:
(...O...(...:    -1.00206:          42:           3:           3:           2:      0.0019:           2:           1:           3:           0:           1:           1:
(...c...(...:     2.25497:          43:          18:          20:          26:      0.0019:          13:           5:          19:           1:          21:           5:
+...........:    -2.19069:          44:          16:          13:          14:      0.0006:          10:           6:          12:           1:          13:           1:
+...[...(...:     1.37727:          45:          15:          12:          13:      0.0006:          10:           5:          11:           1:          12:           1:
-...(.......:         0.0:          46:           1:           5:           4:      0.0000:           1:           0:           5:           0:           4:           0:
-...........:    -0.62789:          47:           9:           9:           9:      0.0001:           5:           4:           8:           1:           8:           1:
-...[...(...:    -1.80826:          48:           7:           3:           4:      0.0026:           4:           3:           2:           1:           3:           1:
/...(.......:     2.05950:          49:           3:           5:           0:      1.0000:           1:           2:           4:           1:           0:           0:
/...........:     2.50457:          50:          13:          13:           5:      0.0043:           9:           4:           9:           4:           2:           3:
/...1...(...:     2.37509:          51:           4:           0:           1:      0.0058:           4:           0:           0:           0:           1:           0:
/...C...(...:    -0.62767:          52:          10:           4:           2:      0.0064:           8:           2:           3:           1:           2:           0:
/...C.../...:         0.0:          53:           1:           3:           0:      0.0000:           1:           0:           3:           0:           0:           0:
1...(...(...:     8.93889:          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...(.......:    -1.87118:          56:          51:          52:          50:      0.0000:          31:          20:          45:           7:          32:          18:
1...-.......:         0.0:          57:           1:           0:           0:      0.0000:           0:           1:           0:           0:           0:           0:
1...........:    -1.87318:          58:         103:         101:         101:      0.0000:          70:          33:          83:          18:          77:          24:
1.../.......:     3.12270:          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...(...:    -5.87548:          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...(...:    -6.18831:          64:           2:           2:           3:      0.0021:           2:           0:           2:           0:           3:           0:
1...O...(...:         0.0:          65:           1:           1:           0:      0.0000:           1:           0:           1:           0:           0:           0:
1...[...+...:         0.0:          66:           1:           0:           0:      0.0000:           0:           1:           0:           0:           0:           0:
1...c...(...:    -1.68327:          67:          55:          46:          43:      0.0011:          33:          22:          32:          14:          29:          14:
1...c...-...:         0.0:          68:           1:           4:           1:      0.0000:           0:           1:           4:           0:           1:           0:
1...c.../...:    -8.12215:          69:           5:           4:           3:      0.0024:           1:           4:           3:           1:           0:           3:
1...c...1...:         0.0:          70:           1:           0:           1:      0.0000:           0:           1:           0:           0:           0:           1:
2...(...(...:         0.0:          71:           1:           0:           1:      0.0000:           1:           0:           0:           0:           1:           0:
2...(...-...:         0.0:          72:           1:           0:           1:      0.0000:           1:           0:           0:           0:           1:           0:
2...(.......:    -0.12457:          73:          30:          31:          36:      0.0010:          20:          10:          28:           3:          28:           8:
2...........:     1.87534:          74:          82:          81:          88:      0.0004:          60:          22:          67:          14:          71:          17:
2.../.......:     3.49639:          75:           3:           1:           1:      0.0048:           3:           0:           1:           0:           1:           0:
2.../...1...:     2.81033:          76:           3:           1:           1:      0.0048:           3:           0:           1:           0:           1:           0:
2...1.......:    -1.68562:          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...(...:     1.99997:          79:           8:           4:           5:      0.0022:           7:           1:           3:           1:           5:           0:
2...C.../...:    -1.43895:          80:           2:           1:           0:      1.0000:           0:           2:           0:           1:           0:           0:
2...N...(...:     4.43464:          81:          14:           5:           8:      0.0026:          12:           2:           4:           1:           6:           2:
2...c...(...:    -1.68666:          82:          56:          56:          59:      0.0004:          37:          19:          44:          12:          44:          15:
2...c...-...:         0.0:          83:           1:           0:           1:      0.0000:           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...:     4.00312:          85:          32:          35:          38:      0.0009:          23:           9:          31:           4:          32:           6:
2...c...2...:         0.0:          86:           1:           0:           0:      0.0000:           0:           1:           0:           0:           0:           0:
3...(...(...:         0.0:          87:           0:           0:           1:      0.0000:           0:           0:           0:           0:           1:           0:
3...(.......:     2.31384:          88:          42:          37:          30:      0.0015:          35:           7:          32:           5:          29:           1:
3...........:     1.81314:          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.......:     3.50309:          91:           7:           9:           5:      0.0015:           6:           1:           8:           1:           5:           0:
3...=...1...:    -0.74525:          92:           3:           1:           1:      0.0048:           3:           0:           1:           0:           1:           0:
3...C...(...:    -1.18545:          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...(...:     2.56253:          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...:         0.0:          98:           1:           1:           4:      0.0000:           1:           0:           1:           0:           3:           1:
4...(.......:     4.12483:          99:           3:           3:           6:      0.0034:           3:           0:           3:           0:           6:           0:
4...........:     0.06285:         100:           8:           6:           8:      0.0001:           7:           1:           6:           0:           8:           0:
4...2.......:         0.0:         101:           1:           0:           0:      0.0000:           0:           1:           0:           0:           0:           0:
4...5...(...:         0.0:         102:           0:           1:           2:      0.0000:           0:           0:           1:           0:           2:           0:
4...C...(...:     4.25171:         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...:    12.87040:         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...(.......:         0.0:         108:           1:           2:           3:      0.0000:           1:           0:           2:           0:           3:           0:
5...........:         0.0:         109:           1:           2:           3:      0.0000:           1:           0:           2:           0:           3:           0:
5...4.......:         0.0:         110:           0:           1:           2:      0.0000:           0:           0:           1:           0:           2:           0:
5...c...(...:         0.0:         111:           1:           2:           3:      0.0000:           1:           0:           2:           0:           3:           0:
5...c...4...:         0.0:         112:           1:           1:           1:      0.0000:           1:           0:           1:           0:           1:           0:
=...(...(...:         0.0:         113:           0:           0:           1:      0.0000:           0:           0:           0:           0:           1:           0:
=...(.......:    -2.31297:         114:          76:          76:          80:      0.0003:          54:          22:          61:          15:          59:          21:
=...(...1...:         0.0:         115:           1:           2:           1:      0.0000:           1:           0:           2:           0:           1:           0:
=...(...2...:     0.37236:         116:           2:           1:           0:      1.0000:           0:           2:           0:           1:           0:           0:
=...........:     1.06458:         117:          88:          85:          87:      0.0000:          58:          30:          67:          18:          63:          24:
=...1.......:     1.24976:         118:          23:          21:          13:      0.0026:          23:           0:          19:           2:          11:           2:
=...1.../...:     5.12145:         119:           2:           4:           0:      1.0000:           2:           0:           4:           0:           0:           0:
=...2.......:    -0.93943:         120:           8:           6:           4:      0.0032:           8:           0:           3:           3:           4:           0:
=...3...(...:     3.62329:         121:           3:           1:           1:      0.0048:           3:           0:           1:           0:           1:           0:
=...3.......:     2.50352:         122:           3:           1:           1:      0.0048:           3:           0:           1:           0:           1:           0:
=...4.......:         0.0:         123:           1:           0:           0:      0.0000:           1:           0:           0:           0:           0:           0:
=...C...(...:     0.49710:         124:          18:          16:          11:      0.0023:          15:           3:          14:           2:           6:           5:
=...C.../...:    -1.06256:         125:          12:          12:           5:      0.0039:           8:           4:           8:           4:           2:           3:
=...C...1...:     0.31110:         126:          10:           4:          11:      0.0006:           8:           2:           4:           0:           6:           5:
=...C...2...:     2.80969:         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...:   -10.68599:         130:           2:           3:           2:      0.0001:           1:           1:           2:           1:           1:           1:
=...O...(...:     3.24758:         131:          66:          72:          74:      0.0007:          45:          21:          58:          14:          54:          20:
=...P...(...:    -6.31140:         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:
@...........:    -0.56157:         134:          27:          30:          19:      0.0016:          22:           5:          26:           4:          17:           2:
@...[...(...:     5.49811:         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...:    -1.18536:         137:           2:           5:           4:      0.0034:           1:           1:           5:           0:           3:           1:
@@..........:    -0.49928:         138:          54:          46:          47:      0.0006:          36:          18:          34:          12:          30:          17:
@@..[...(...:    -1.87676:         139:          25:          30:          27:      0.0005:          15:          10:          21:           9:          18:           9:
@@..[.../...:     0.43819:         140:           4:           0:           1:      0.0058:           4:           0:           0:           0:           1:           0:
@@..[...1...:    -2.18374:         141:           3:           1:           2:      0.0019:           3:           0:           1:           0:           1:           1:
@@..[...2...:     4.75266:         142:          10:          12:           7:      0.0016:           9:           1:          11:           1:           6:           1:
C...#.......:    -2.43700:         143:           9:           8:           8:      0.0005:           1:           8:           4:           4:           1:           7:
C...#...C...:     0.00179:         144:           8:           8:           7:      0.0006:           0:           8:           4:           4:           0:           7:
C...(...(...:     0.31581:         145:          11:           7:          11:      0.0001:           9:           2:           6:           1:          10:           1:
C...(.......:    -0.50334:         146:         102:         100:         100:      0.0000:          69:          33:          82:          18:          77:          23:
C...(.../...:     3.87701:         147:           2:           2:           0:      1.0000:           0:           2:           1:           1:           0:           0:
C...(...1...:    -0.12740:         148:          40:          43:          35:      0.0006:          22:          18:          37:           6:          24:          11:
C...(...2...:    -0.50307:         149:          21:          26:          28:      0.0015:          15:           6:          24:           2:          23:           5:
C...(...3...:     2.87846:         150:          17:          23:          13:      0.0012:          14:           3:          18:           5:          13:           0:
C...(...4...:     1.49879:         151:           3:           1:           4:      0.0015:           3:           0:           1:           0:           4:           0:
C...(...=...:     1.12713:         152:          75:          71:          76:      0.0002:          53:          22:          57:          14:          55:          21:
C...(...C...:     0.49635:         153:          58:          60:          57:      0.0000:          38:          20:          47:          13:          39:          18:
C...........:     0.81514:         154:         103:         101:         101:      0.0000:          70:          33:          83:          18:          77:          24:
C.../...(...:     2.49627:         155:           3:           4:           0:      1.0000:           1:           2:           3:           1:           0:           0:
C.../.......:     0.50273:         156:          13:          13:           5:      0.0043:           9:           4:           9:           4:           2:           3:
C.../...1...:     5.25187:         157:           2:           4:           0:      1.0000:           2:           0:           4:           0:           0:           0:
C.../...C...:     1.99596:         158:           7:           1:           2:      0.0054:           7:           0:           1:           0:           2:           0:
C...1...(...:    -1.37834:         159:          18:          18:          23:      0.0013:          16:           2:          16:           2:          20:           3:
C...1.......:     4.56261:         160:          54:          46:          52:      0.0001:          46:           8:          41:           5:          40:          12:
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c.../...C...:    -2.25394:         486:           5:          10:           3:      0.0024:           1:           4:           6:           4:           0:           3:
c...1...(...:     1.75431:         487:          40:          42:          35:      0.0006:          21:          19:          36:           6:          20:          15:
c...1...-...:         0.0:         488:           1:           0:           0:      0.0000:           0:           1:           0:           0:           0:           0:
c...1.......:    -0.43923:         489:          93:          94:          92:      0.0000:          61:          32:          77:          17:          70:          22:
c...1...2...:     2.81014:         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...:    -4.62833:         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...:    -2.75307:         495:          20:          26:          21:      0.0003:          15:           5:          21:           5:          16:           5:
c...1...[...:    -0.43830:         496:           5:           0:           2:      0.0041:           4:           1:           0:           0:           2:           0:
c...1...\...:     5.12526:         497:           2:           3:           0:      1.0000:           2:           0:           3:           0:           0:           0:
c...1...c...:    -0.68813:         498:          81:          77:          85:      0.0003:          53:          28:          62:          15:          64:          21:
c...2...(...:    -0.56526:         499:          18:          19:          24:      0.0015:          12:           6:          17:           2:          20:           4:
c...2.......:     1.56356:         500:          70:          72:          81:      0.0008:          49:          21:          59:          13:          65:          16:
c...2...C...:     2.74558:         501:           8:          11:          12:      0.0021:           8:           0:           9:           2:          10:           2:
c...2...N...:     3.99823:         502:          13:           3:           3:      0.0060:          11:           2:           2:           1:           3:           0:
c...2...O...:     4.19082:         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...:    -0.05980:         505:          70:          72:          80:      0.0007:          49:          21:          59:          13:          64:          16:
c...3...(...:     0.62838:         506:          21:          28:          16:      0.0012:          18:           3:          24:           4:          16:           0:
c...3.......:     1.43660:         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...:         0.0:         509:           1:           0:           2:      0.0000:           0:           1:           0:           0:           1:           1:
c...3...[...:         0.0:         510:           1:           0:           0:      0.0000:           1:           0:           0:           0:           0:           0:
c...3...c...:     2.49787:         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.......:     1.87004:         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...:         0.0:         515:           1:           2:           2:      0.0000:           1:           0:           2:           0:           2:           0:
c...4...c...:     2.43904:         516:           3:           5:           5:      0.0025:           3:           0:           5:           0:           5:           0:
c...5...(...:         0.0:         517:           1:           1:           1:      0.0000:           1:           0:           1:           0:           1:           0:
c...5.......:         0.0:         518:           1:           2:           3:      0.0000:           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...:         0.0:         520:           1:           1:           1:      0.0000:           1:           0:           1:           0:           1:           0:
c...C...(...:     8.81117:         521:          41:          51:          43:      0.0003:          27:          14:          42:           9:          34:           9:
c...C.......:     2.99773:         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...:     1.43329:         524:           6:          14:          14:      0.0040:           4:           2:          13:           1:          14:           0:
c...C...N...:    -2.37551:         525:           3:           0:           1:      0.0048:           1:           2:           0:           0:           0:           1:
c...C...S...:    -1.00163:         526:           5:           7:           2:      0.0041:           2:           3:           7:           0:           2:           0:
c...F.......:     7.94165:         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......:     3.81040:         529:           9:           9:          12:      0.0015:           9:           0:           8:           1:          10:           2:
c...N...(...:     3.94185:         530:           4:           7:           5:      0.0012:           4:           0:           6:           1:           5:           0:
c...N.......:     3.93621:         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...:         0.0:         533:           1:           2:           7:      0.0000:           1:           0:           2:           0:           7:           0:
c...N...N...:         0.0:         534:           1:           4:           3:      0.0000:           1:           0:           4:           0:           3:           0:
c...O...(...:    -5.12604:         535:           2:           3:           2:      0.0001:           2:           0:           3:           0:           2:           0:
c...O.......:     0.06501:         536:           5:           8:           8:      0.0024:           5:           0:           8:           0:           8:           0:
c...O.../...:         0.0:         537:           1:           1:           0:      0.0000:           1:           0:           1:           0:           0:           0:
c...O...2...:     7.75050:         538:           2:           3:           3:      0.0021:           2:           0:           3:           0:           3:           0:
c...O...C...:    -1.12615:         539:           2:           3:           5:      0.0043:           2:           0:           3:           0:           5:           0:
c...[.......:     9.93301:         540:           4:           5:           2:      0.0032:           2:           2:           5:           0:           2:           0:
c...[...H...:         0.0:         541:           1:           2:           2:      0.0000:           1:           0:           2:           0:           2:           0:
c...\.......:     3.49880:         542:           4:           0:           1:      0.0058:           4:           0:           0:           0:           1:           0:
c...\...C...:     0.99860:         543:           4:           0:           1:      0.0058:           4:           0:           0:           0:           1:           0:
c...c...(...:     0.74691:         544:          76:          82:          69:      0.0004:          49:          27:          66:          16:          50:          19:
c...c.......:    -0.93775:         545:         101:          99:          98:      0.0001:          69:          32:          81:          18:          75:          23:
c...c...1...:     1.00159:         546:          86:          84:          86:      0.0001:          55:          31:          69:          15:          65:          21:
c...c...2...:     0.00261:         547:          56:          67:          70:      0.0012:          37:          19:          55:          12:          57:          13:
c...c...3...:    -0.93528:         548:          22:          26:          20:      0.0004:          18:           4:          22:           4:          18:           2:
c...c...4...:    -0.25239:         549:           3:           5:           5:      0.0025:           3:           0:           5:           0:           5:           0:
c...c...5...:         0.0:         550:           1:           1:           1:      0.0000:           1:           0:           1:           0:           1:           0:
c...c...[...:     1.37827:         551:           3:           3:           0:      1.0000:           1:           2:           3:           0:           0:           0:
c...c...c...:    -0.18480:         552:          75:          78:          77:      0.0002:          54:          21:          63:          15:          58:          19:
c...n...(...:    -1.81106:         553:          12:           3:           6:      0.0032:          10:           2:           3:           0:           5:           1:
c...n...1...:     7.80904:         554:           4:           4:           6:      0.0021:           4:           0:           4:           0:           6:           0:
c...n...2...:     3.56656:         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...:    -1.12252:         557:           3:           2:           1:      0.0048:           2:           1:           2:           0:           1:           0:
c...o...1...:     2.06129:         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...(.......:     4.94199:         560:          12:           4:           6:      0.0032:          10:           2:           4:           0:           5:           1:
n...(...c...:     0.80958:         561:          12:           4:           6:      0.0032:          10:           2:           4:           0:           5:           1:
n...+.......:    -1.49962:         562:           4:           3:           0:      1.0000:           1:           3:           3:           0:           0:           0:
n...+...[...:    -0.56010:         563:           4:           3:           0:      1.0000:           1:           3:           3:           0:           0:           0:
n...........:     4.68381:         564:          32:          23:          31:      0.0001:          25:           7:          23:           0:          30:           1:
n...1.......:     7.94117:         565:           5:           8:          10:      0.0034:           4:           1:           8:           0:          10:           0:
n...1...c...:     3.56309:         566:           2:           5:           5:      0.0043:           1:           1:           5:           0:           5:           0:
n...2.......:     2.81025:         567:          10:           9:          15:      0.0021:           9:           1:           9:           0:          15:           0:
n...2...c...:     2.43279:         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.......:         0.0:         571:           1:           2:           2:      0.0000:           1:           0:           2:           0:           2:           0:
n...H...[...:         0.0:         572:           1:           2:           2:      0.0000:           1:           0:           2:           0:           2:           0:
n...[...(...:         0.0:         573:           1:           2:           2:      0.0000:           1:           0:           2:           0:           2:           0:
n...[.......:     5.31618:         574:           5:           5:           2:      0.0041:           2:           3:           5:           0:           2:           0:
n...[...C...:         0.0:         575:           1:           0:           0:      0.0000:           0:           1:           0:           0:           0:           0:
n...[...c...:     1.50492:         576:           3:           3:           0:      1.0000:           1:           2:           3:           0:           0:           0:
n...c...(...:     5.24510:         577:           3:           4:           9:      0.0050:           3:           0:           4:           0:           9:           0:
n...c.......:    -4.31002:         578:          28:          17:          28:      0.0001:          24:           4:          17:           0:          27:           1:
n...c...1...:     2.80829:         579:           4:           2:           1:      0.0058:           3:           1:           2:           0:           1:           0:
n...c...2...:     0.37615:         580:           2:           5:           7:      0.0055:           2:           0:           5:           0:           7:           0:
n...c...3...:     2.00471:         581:          20:           8:          13:      0.0020:          17:           3:           8:           0:          13:           0:
n...c...c...:    -4.25310:         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...........:     5.12671:         587:           9:          10:           8:      0.0005:           6:           3:          10:           0:           8:           0:
o...1.......:     2.18410:         588:           9:          10:           6:      0.0019:           6:           3:          10:           0:           6:           0:
o...1...c...:    -0.24733:         589:           6:           7:           2:      0.0048:           3:           3:           7:           0:           2:           0:
o...1...n...:     7.31032:         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...(...:     1.93831:         593:           6:           7:           2:      0.0048:           3:           3:           7:           0:           2:           0:
o...c.......:     0.18629:         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...........:     1.31276:         597:           6:           4:           5:      0.0008:           4:           2:           4:           0:           5:           0:
s...1.......:    -0.74743:         598:           6:           4:           5:      0.0008:           4:           2:           4:           0:           5:           0:
s...1...c...:     2.12464:         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=2 Number of SMILES Attributes(SA)=600 Number of active SA=379

* List of attributes which are absent in invisible training set and not blocked:
   1 $00111000000
   2 $10110000100
   3 /...1...(...
   4 @@..[.../...
   5 C...[...3...
   6 H...[...4...
   7 N...[...=...
   8 N...\...(...
   9 N...\...C...
  10 [...(...1...
  11 [.../...1...
  12 [...4.......
  13 [...4...C...
  14 [...=...O...
  15 \...(...1...
  16 \...1...=...
  17 \...N...(...
  18 \...c...3...
  19 c...1...[...
  20 c...C...N...
  21 c...\.......
  22 c...\...C...

* List of attributes which are absent in calibration set and not blocked:
   1 $10001000000
   2 /...(.......
   3 2...C.../...
   4 =...(...2...
   5 =...1.../...
   6 C...(.../...
   7 C.../...(...
   8 C.../...1...
   9 C...[...3...
  10 C...\...C...
  11 N...C...=...
  12 N...[...=...
  13 O...(.../...
  14 [...1...=...
  15 [...=...O...
  16 [...n...+...
  17 \...C...C...
  18 c...1...\...
  19 c...c...[...
  20 n...+.......
  21 n...+...[...
  22 n...[...c...

* List of attributes which are absent in invisible training and calibration sets and not blocked:
   1 C...[...3...
   2 N...[...=...
   3 [...=...O...
