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--    :
#...........:    -3.19004:           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:     9.74753:           4:           2:           1:           1:      0.0032:           2:           0:           1:           0:           1:           0:
$00010001000:     9.37054:           5:           1:           2:           1:      0.0001:           1:           0:           2:           0:           1:           0:
$00010100000:    -2.25410:           6:           4:           6:           1:      0.0058:           2:           2:           6:           0:           1:           0:
$00011000000:     5.12256:           7:           3:           3:           2:      0.0019:           3:           0:           3:           0:           2:           0:
$00011000100:     1.31628:           8:           1:           1:           2:      0.0034:           1:           0:           1:           0:           2:           0:
$00011001000:     1.80882:           9:           1:           0:           0:      1.0000:           1:           0:           0:           0:           0:           0:
$00110000100:     5.06474:          10:           1:           0:           0:      1.0000:           1:           0:           0:           0:           0:           0:
$00111000000:     0.24626:          11:           2:           0:           1:      0.0032:           1:           1:           0:           0:           1:           0:
$10001000000:     2.12170:          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:    -2.49908:          15:           1:           1:           0:      1.0000:           0:           1:           0:           1:           0:           0:
$10010100000:    -0.00287:          16:           1:           0:           0:      1.0000:           0:           1:           0:           0:           0:           0:
$10010110000:    -1.74679:          17:           1:           0:           1:      0.0001:           0:           1:           0:           0:           0:           1:
$10011000000:     4.05764:          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:     0.00166:          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:    -8.81541:          24:           1:           1:           1:      0.0001:           0:           1:           1:           0:           1:           0:
$10110000100:     2.19174:          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:    -0.05906:          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:     2.94199:          29:           1:           1:           1:      0.0001:           1:           0:           1:           0:           1:           0:
$10111001000:    -5.87314:          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:    -1.43574:          32:           9:           8:           7:      0.0011:           1:           8:           4:           4:           0:           7:
(...(.......:    -0.24511:          33:          11:           7:          14:      0.0013:           9:           2:           6:           1:          12:           2:
(...........:    -0.49811:          34:         103:         101:         101:      0.0000:          70:          33:          83:          18:          77:          24:
(...C...#...:     9.24560:          35:           9:           7:           7:      0.0011:           1:           8:           3:           4:           0:           7:
(...C...(...:     1.12923:          36:          78:          79:          69:      0.0005:          50:          28:          64:          15:          48:          21:
(...F...(...:     2.18596:          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..(...:    -3.37662:          39:           1:           1:           2:      0.0034:           1:           0:           1:           0:           2:           0:
(...N...#...:     2.37843:          40:           1:           0:           1:      0.0001:           1:           0:           0:           0:           1:           0:
(...N...(...:     3.81115:          41:          32:          21:          29:      0.0004:          19:          13:          15:           6:          19:          10:
(...O...(...:     1.43347:          42:           3:           3:           2:      0.0019:           2:           1:           3:           0:           1:           1:
(...c...(...:     1.94088:          43:          18:          20:          26:      0.0019:          13:           5:          19:           1:          21:           5:
+...........:     1.87053:          44:          16:          13:          14:      0.0006:          10:           6:          12:           1:          13:           1:
+...[...(...:     1.56713:          45:          15:          12:          13:      0.0006:          10:           5:          11:           1:          12:           1:
-...(.......:     0.75381:          46:           1:           5:           4:      0.0060:           1:           0:           5:           0:           4:           0:
-...........:    -1.99555:          47:           9:           9:           9:      0.0001:           5:           4:           8:           1:           8:           1:
-...[...(...:     0.43874:          48:           7:           3:           4:      0.0026:           4:           3:           2:           1:           3:           1:
/...(.......:     3.37502:          49:           3:           5:           0:      1.0000:           1:           2:           4:           1:           0:           0:
/...........:    -0.00038:          50:          13:          13:           5:      0.0043:           9:           4:           9:           4:           2:           3:
/...1...(...:     1.37621:          51:           4:           0:           1:      0.0058:           4:           0:           0:           0:           1:           0:
/...C...(...:    -0.24980:          52:          10:           4:           2:      0.0064:           8:           2:           3:           1:           2:           0:
/...C.../...:     5.81534:          53:           1:           3:           0:      1.0000:           1:           0:           3:           0:           0:           0:
1...(...(...:     7.12025:          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...(.......:     0.06309:          56:          51:          52:          50:      0.0000:          31:          20:          45:           7:          32:          18:
1...-.......:    -1.81069:          57:           1:           0:           0:      1.0000:           0:           1:           0:           0:           0:           0:
1...........:    -0.00440:          58:         103:         101:         101:      0.0000:          70:          33:          83:          18:          77:          24:
1.../.......:     3.55858:          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...(...:    -4.56712:          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...(...:    -0.62543:          64:           2:           2:           3:      0.0021:           2:           0:           2:           0:           3:           0:
1...O...(...:     4.87196:          65:           1:           1:           0:      1.0000:           1:           0:           1:           0:           0:           0:
1...[...+...:    -2.93594:          66:           1:           0:           0:      1.0000:           0:           1:           0:           0:           0:           0:
1...c...(...:    -0.74893:          67:          55:          46:          43:      0.0011:          33:          22:          32:          14:          29:          14:
1...c...-...:    10.31323:          68:           1:           4:           1:      0.0001:           0:           1:           4:           0:           1:           0:
1...c.../...:    -5.87064:          69:           5:           4:           3:      0.0024:           1:           4:           3:           1:           0:           3:
1...c...1...:    -9.00021:          70:           1:           0:           1:      0.0001:           0:           1:           0:           0:           0:           1:
2...(...(...:     5.31716:          71:           1:           0:           1:      0.0001:           1:           0:           0:           0:           1:           0:
2...(...-...:     2.37710:          72:           1:           0:           1:      0.0001:           1:           0:           0:           0:           1:           0:
2...(.......:     0.06711:          73:          30:          31:          36:      0.0010:          20:          10:          28:           3:          28:           8:
2...........:     1.56301:          74:          82:          81:          88:      0.0004:          60:          22:          67:          14:          71:          17:
2.../.......:     0.93560:          75:           3:           1:           1:      0.0048:           3:           0:           1:           0:           1:           0:
2.../...1...:     1.87543:          76:           3:           1:           1:      0.0048:           3:           0:           1:           0:           1:           0:
2...1.......:     1.50076:          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...(...:     1.93761:          79:           8:           4:           5:      0.0022:           7:           1:           3:           1:           5:           0:
2...C.../...:     1.24807:          80:           2:           1:           0:      1.0000:           0:           2:           0:           1:           0:           0:
2...N...(...:     3.81307:          81:          14:           5:           8:      0.0026:          12:           2:           4:           1:           6:           2:
2...c...(...:    -1.37168:          82:          56:          56:          59:      0.0004:          37:          19:          44:          12:          44:          15:
2...c...-...:    -1.12477:          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...:     3.25131:          85:          32:          35:          38:      0.0009:          23:           9:          31:           4:          32:           6:
2...c...2...:    -2.68826:          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...(.......:     1.43783:          88:          42:          37:          30:      0.0015:          35:           7:          32:           5:          29:           1:
3...........:     0.37723:          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.......:     1.50317:          91:           7:           9:           5:      0.0015:           6:           1:           8:           1:           5:           0:
3...=...1...:     1.87487:          92:           3:           1:           1:      0.0048:           3:           0:           1:           0:           1:           0:
3...C...(...:     0.30970:          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...(...:     2.18598:          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...:    -0.56149:          98:           1:           1:           4:      0.0060:           1:           0:           1:           0:           3:           1:
4...(.......:     4.24627:          99:           3:           3:           6:      0.0034:           3:           0:           3:           0:           6:           0:
4...........:     0.43746:         100:           8:           6:           8:      0.0001:           7:           1:           6:           0:           8:           0:
4...2.......:    -1.24581:         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...(...:     3.25213:         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...:     7.74507:         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...(.......:    -0.55774:         108:           1:           2:           3:      0.0050:           1:           0:           2:           0:           3:           0:
5...........:    -1.31161:         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...(...:     0.37236:         111:           1:           2:           3:      0.0050:           1:           0:           2:           0:           3:           0:
5...c...4...:     1.12106:         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:
=...(.......:    -0.93814:         114:          76:          76:          80:      0.0003:          54:          22:          61:          15:          59:          21:
=...(...1...:    -9.68765:         115:           1:           2:           1:      0.0001:           1:           0:           2:           0:           1:           0:
=...(...2...:     0.12514:         116:           2:           1:           0:      1.0000:           0:           2:           0:           1:           0:           0:
=...........:    -0.49856:         117:          88:          85:          87:      0.0000:          58:          30:          67:          18:          63:          24:
=...1.......:     0.87353:         118:          23:          21:          13:      0.0026:          23:           0:          19:           2:          11:           2:
=...1.../...:     4.62553:         119:           2:           4:           0:      1.0000:           2:           0:           4:           0:           0:           0:
=...2.......:     1.18703:         120:           8:           6:           4:      0.0032:           8:           0:           3:           3:           4:           0:
=...3...(...:     0.74787:         121:           3:           1:           1:      0.0048:           3:           0:           1:           0:           1:           0:
=...3.......:     1.43371:         122:           3:           1:           1:      0.0048:           3:           0:           1:           0:           1:           0:
=...4.......:     2.68455:         123:           1:           0:           0:      1.0000:           1:           0:           0:           0:           0:           0:
=...C...(...:     1.37010:         124:          18:          16:          11:      0.0023:          15:           3:          14:           2:           6:           5:
=...C.../...:     0.00256:         125:          12:          12:           5:      0.0039:           8:           4:           8:           4:           2:           3:
=...C...1...:    -0.87142:         126:          10:           4:          11:      0.0006:           8:           2:           4:           0:           6:           5:
=...C...2...:     1.19020:         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...:    -4.75017:         130:           2:           3:           2:      0.0001:           1:           1:           2:           1:           1:           1:
=...O...(...:     3.62039:         131:          66:          72:          74:      0.0007:          45:          21:          58:          14:          54:          20:
=...P...(...:    -1.87092:         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:
@...........:     0.62283:         134:          27:          30:          19:      0.0016:          22:           5:          26:           4:          17:           2:
@...[...(...:     4.37385:         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...:    -0.68917:         137:           2:           5:           4:      0.0034:           1:           1:           5:           0:           3:           1:
@@..........:     0.12686:         138:          54:          46:          47:      0.0006:          36:          18:          34:          12:          30:          17:
@@..[...(...:     0.00485:         139:          25:          30:          27:      0.0005:          15:          10:          21:           9:          18:           9:
@@..[.../...:     2.74612:         140:           4:           0:           1:      0.0058:           4:           0:           0:           0:           1:           0:
@@..[...1...:    -1.12579:         141:           3:           1:           2:      0.0019:           3:           0:           1:           0:           1:           1:
@@..[...2...:     2.75102:         142:          10:          12:           7:      0.0016:           9:           1:          11:           1:           6:           1:
C...#.......:     1.06545:         143:           9:           8:           8:      0.0005:           1:           8:           4:           4:           1:           7:
C...#...C...:    -0.37466:         144:           8:           8:           7:      0.0006:           0:           8:           4:           4:           0:           7:
C...(...(...:    -0.43755:         145:          11:           7:          11:      0.0001:           9:           2:           6:           1:          10:           1:
C...(.......:    -0.00121:         146:         102:         100:         100:      0.0000:          69:          33:          82:          18:          77:          23:
C...(.../...:     6.62666:         147:           2:           2:           0:      1.0000:           0:           2:           1:           1:           0:           0:
C...(...1...:     0.50086:         148:          40:          43:          35:      0.0006:          22:          18:          37:           6:          24:          11:
C...(...2...:     0.80832:         149:          21:          26:          28:      0.0015:          15:           6:          24:           2:          23:           5:
C...(...3...:     1.49720:         150:          17:          23:          13:      0.0012:          14:           3:          18:           5:          13:           0:
C...(...4...:     3.75235:         151:           3:           1:           4:      0.0015:           3:           0:           1:           0:           4:           0:
C...(...=...:     2.44063:         152:          75:          71:          76:      0.0002:          53:          22:          57:          14:          55:          21:
C...(...C...:     0.49974:         153:          58:          60:          57:      0.0000:          38:          20:          47:          13:          39:          18:
C...........:    -1.12366:         154:         103:         101:         101:      0.0000:          70:          33:          83:          18:          77:          24:
C.../...(...:    -0.37009:         155:           3:           4:           0:      1.0000:           1:           2:           3:           1:           0:           0:
C.../.......:    -0.49853:         156:          13:          13:           5:      0.0043:           9:           4:           9:           4:           2:           3:
C.../...1...:     4.12484:         157:           2:           4:           0:      1.0000:           2:           0:           4:           0:           0:           0:
C.../...C...:     4.24747:         158:           7:           1:           2:      0.0054:           7:           0:           1:           0:           2:           0:
C...1...(...:     0.06403:         159:          18:          18:          23:      0.0013:          16:           2:          16:           2:          20:           3:
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c...-.......:    -2.05874:         482:           2:           5:           4:      0.0034:           1:           1:           5:           0:           4:           0:
c...-...1...:    -4.30897:         483:           1:           0:           0:      1.0000:           0:           1:           0:           0:           0:           0:
c...........:    -1.06649:         484:         101:          99:          99:      0.0000:          69:          32:          81:          18:          76:          23:
c.../.......:    -2.18348:         485:           5:          10:           3:      0.0024:           1:           4:           6:           4:           0:           3:
c.../...C...:    -1.81564:         486:           5:          10:           3:      0.0024:           1:           4:           6:           4:           0:           3:
c...1...(...:     0.80935:         487:          40:          42:          35:      0.0006:          21:          19:          36:           6:          20:          15:
c...1...-...:    -3.18584:         488:           1:           0:           0:      1.0000:           0:           1:           0:           0:           0:           0:
c...1.......:    -0.50209:         489:          93:          94:          92:      0.0000:          61:          32:          77:          17:          70:          22:
c...1...2...:    -0.25427:         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...:    -3.44101:         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...:    -2.44184:         495:          20:          26:          21:      0.0003:          15:           5:          21:           5:          16:           5:
c...1...[...:    -1.00091:         496:           5:           0:           2:      0.0041:           4:           1:           0:           0:           2:           0:
c...1...\...:     4.31440:         497:           2:           3:           0:      1.0000:           2:           0:           3:           0:           0:           0:
c...1...c...:     0.93758:         498:          81:          77:          85:      0.0003:          53:          28:          62:          15:          64:          21:
c...2...(...:     0.37373:         499:          18:          19:          24:      0.0015:          12:           6:          17:           2:          20:           4:
c...2.......:     1.75294:         500:          70:          72:          81:      0.0008:          49:          21:          59:          13:          65:          16:
c...2...C...:     0.81098:         501:           8:          11:          12:      0.0021:           8:           0:           9:           2:          10:           2:
c...2...N...:     2.12857:         502:          13:           3:           3:      0.0060:          11:           2:           2:           1:           3:           0:
c...2...O...:     0.49838:         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...:     0.24552:         505:          70:          72:          80:      0.0007:          49:          21:          59:          13:          64:          16:
c...3...(...:     3.49766:         506:          21:          28:          16:      0.0012:          18:           3:          24:           4:          16:           0:
c...3.......:     1.24870:         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...:    -1.87863:         509:           1:           0:           2:      0.0034:           0:           1:           0:           0:           1:           1:
c...3...[...:     4.68378:         510:           1:           0:           0:      1.0000:           1:           0:           0:           0:           0:           0:
c...3...c...:     1.93540:         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.......:     0.55868:         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...:     2.37389:         515:           1:           2:           2:      0.0034:           1:           0:           2:           0:           2:           0:
c...4...c...:     1.75244:         516:           3:           5:           5:      0.0025:           3:           0:           5:           0:           5:           0:
c...5...(...:    -1.99800:         517:           1:           1:           1:      0.0001:           1:           0:           1:           0:           1:           0:
c...5.......:    -0.55861:         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...:    -1.37016:         520:           1:           1:           1:      0.0001:           1:           0:           1:           0:           1:           0:
c...C...(...:     7.62729:         521:          41:          51:          43:      0.0003:          27:          14:          42:           9:          34:           9:
c...C.......:     2.12679:         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...:     0.06180:         524:           6:          14:          14:      0.0040:           4:           2:          13:           1:          14:           0:
c...C...N...:    -1.56403:         525:           3:           0:           1:      0.0048:           1:           2:           0:           0:           0:           1:
c...C...S...:     1.93636:         526:           5:           7:           2:      0.0041:           2:           3:           7:           0:           2:           0:
c...F.......:     1.37836:         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......:     2.81133:         529:           9:           9:          12:      0.0015:           9:           0:           8:           1:          10:           2:
c...N...(...:     3.62948:         530:           4:           7:           5:      0.0012:           4:           0:           6:           1:           5:           0:
c...N.......:     3.87006:         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...:     2.75228:         533:           1:           2:           7:      0.0074:           1:           0:           2:           0:           7:           0:
c...N...N...:     0.12018:         534:           1:           4:           3:      0.0050:           1:           0:           4:           0:           3:           0:
c...O...(...:    -4.30851:         535:           2:           3:           2:      0.0001:           2:           0:           3:           0:           2:           0:
c...O.......:    -0.12763:         536:           5:           8:           8:      0.0024:           5:           0:           8:           0:           8:           0:
c...O.../...:    -0.19032:         537:           1:           1:           0:      1.0000:           1:           0:           1:           0:           0:           0:
c...O...2...:     7.37442:         538:           2:           3:           3:      0.0021:           2:           0:           3:           0:           3:           0:
c...O...C...:     0.18568:         539:           2:           3:           5:      0.0043:           2:           0:           3:           0:           5:           0:
c...[.......:     3.19184:         540:           4:           5:           2:      0.0032:           2:           2:           5:           0:           2:           0:
c...[...H...:     6.81041:         541:           1:           2:           2:      0.0034:           1:           0:           2:           0:           2:           0:
c...\.......:     6.12605:         542:           4:           0:           1:      0.0058:           4:           0:           0:           0:           1:           0:
c...\...C...:     3.81146:         543:           4:           0:           1:      0.0058:           4:           0:           0:           0:           1:           0:
c...c...(...:    -0.56712:         544:          76:          82:          69:      0.0004:          49:          27:          66:          16:          50:          19:
c...c.......:    -0.56316:         545:         101:          99:          98:      0.0001:          69:          32:          81:          18:          75:          23:
c...c...1...:     1.43966:         546:          86:          84:          86:      0.0001:          55:          31:          69:          15:          65:          21:
c...c...2...:     1.74829:         547:          56:          67:          70:      0.0012:          37:          19:          55:          12:          57:          13:
c...c...3...:     1.31317:         548:          22:          26:          20:      0.0004:          18:           4:          22:           4:          18:           2:
c...c...4...:    -0.06575:         549:           3:           5:           5:      0.0025:           3:           0:           5:           0:           5:           0:
c...c...5...:    -2.62143:         550:           1:           1:           1:      0.0001:           1:           0:           1:           0:           1:           0:
c...c...[...:     1.50456:         551:           3:           3:           0:      1.0000:           1:           2:           3:           0:           0:           0:
c...c...c...:    -0.75446:         552:          75:          78:          77:      0.0002:          54:          21:          63:          15:          58:          19:
c...n...(...:     0.24658:         553:          12:           3:           6:      0.0032:          10:           2:           3:           0:           5:           1:
c...n...1...:     5.56138:         554:           4:           4:           6:      0.0021:           4:           0:           4:           0:           6:           0:
c...n...2...:     1.80814:         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...:    -1.37462:         557:           3:           2:           1:      0.0048:           2:           1:           2:           0:           1:           0:
c...o...1...:     0.49519:         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...(.......:     4.12177:         560:          12:           4:           6:      0.0032:          10:           2:           4:           0:           5:           1:
n...(...c...:     2.12740:         561:          12:           4:           6:      0.0032:          10:           2:           4:           0:           5:           1:
n...+.......:    -1.31115:         562:           4:           3:           0:      1.0000:           1:           3:           3:           0:           0:           0:
n...+...[...:    -0.99978:         563:           4:           3:           0:      1.0000:           1:           3:           3:           0:           0:           0:
n...........:     2.31564:         564:          32:          23:          31:      0.0001:          25:           7:          23:           0:          30:           1:
n...1.......:     4.06075:         565:           5:           8:          10:      0.0034:           4:           1:           8:           0:          10:           0:
n...1...c...:     4.62711:         566:           2:           5:           5:      0.0043:           1:           1:           5:           0:           5:           0:
n...2.......:     1.56091:         567:          10:           9:          15:      0.0021:           9:           1:           9:           0:          15:           0:
n...2...c...:    -0.06194:         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.......:     6.87087:         571:           1:           2:           2:      0.0034:           1:           0:           2:           0:           2:           0:
n...H...[...:     7.74975:         572:           1:           2:           2:      0.0034:           1:           0:           2:           0:           2:           0:
n...[...(...:     6.93725:         573:           1:           2:           2:      0.0034:           1:           0:           2:           0:           2:           0:
n...[.......:     2.31705:         574:           5:           5:           2:      0.0041:           2:           3:           5:           0:           2:           0:
n...[...C...:    -3.00010:         575:           1:           0:           0:      1.0000:           0:           1:           0:           0:           0:           0:
n...[...c...:     3.49728:         576:           3:           3:           0:      1.0000:           1:           2:           3:           0:           0:           0:
n...c...(...:     5.50358:         577:           3:           4:           9:      0.0050:           3:           0:           4:           0:           9:           0:
n...c.......:     0.81373:         578:          28:          17:          28:      0.0001:          24:           4:          17:           0:          27:           1:
n...c...1...:     3.31624:         579:           4:           2:           1:      0.0058:           3:           1:           2:           0:           1:           0:
n...c...2...:     1.37692:         580:           2:           5:           7:      0.0055:           2:           0:           5:           0:           7:           0:
n...c...3...:     2.25061:         581:          20:           8:          13:      0.0020:          17:           3:           8:           0:          13:           0:
n...c...c...:    -2.18865:         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...........:     4.37011:         587:           9:          10:           8:      0.0005:           6:           3:          10:           0:           8:           0:
o...1.......:     3.93762:         588:           9:          10:           6:      0.0019:           6:           3:          10:           0:           6:           0:
o...1...c...:    -1.12129:         589:           6:           7:           2:      0.0048:           3:           3:           7:           0:           2:           0:
o...1...n...:     7.31401:         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...(...:     1.00489:         593:           6:           7:           2:      0.0048:           3:           3:           7:           0:           2:           0:
o...c.......:     1.37834:         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...........:    -0.55822:         597:           6:           4:           5:      0.0008:           4:           2:           4:           0:           5:           0:
s...1.......:     1.05752:         598:           6:           4:           5:      0.0008:           4:           2:           4:           0:           5:           0:
s...1...c...:     1.12619:         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...
