LIST OF STRUCTURAL ATTRIBUTES (SA) AND THEIR CORRELATION WEIGHTS


The total number of SMILES: in active training set NsmsA=  92  in passive training set NsmsP=  87  in calibratuion set NsmsC=  90 Nact=291 NactSFk=291

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

The number of SMILES in active training set is 92
The number of SMILES in passive training set is 87
The number of SMILES in calibration set is 90


 SAk        : CW(SAk)    :        ID  :        NA  :        NP  :        NC  : DEFECT[SAk]:  Active 
#...........:      1.1152:           1:           6:           3:           3:      0.0053:  TRUE
(...(...(...:     -0.3910:           2:           6:           6:           5:      0.0016:  TRUE
(...(.......:      0.2630:           3:          54:          47:          59:      0.0014:  TRUE
(...........:     -0.1392:           4:          90:          85:          90:      0.0002:  TRUE
(...1...(...:     -0.2799:           5:           1:           0:           4:      1.0000:  FALSE
(...2...(...:      1.0322:           6:           2:           0:           2:      0.0111:  TRUE
(...3...(...:      0.7082:           7:           1:           2:           7:      1.0000:  FALSE
(...4...(...:      0.7809:           8:           1:           0:           1:      1.0000:  FALSE
(...5...(...:      0.3710:           9:           0:           0:           1:      1.0000:  FALSE
(...C...#...:     -2.4426:          10:           5:           0:           2:      0.0155:  TRUE
(...C...(...:      0.2725:          11:          45:          46:          56:      0.0018:  TRUE
(...F...(...:     -0.4883:          12:           8:           8:           5:      0.0035:  TRUE
(...Br..(...:      0.2684:          13:           0:           2:           0:      1.0000:  FALSE
(...I...(...:      0.3987:          14:           0:           1:           0:      1.0000:  FALSE
(...Cl..(...:     -0.3633:          15:          31:          30:          33:      0.0006:  TRUE
(...N...#...:     -1.8571:          16:           5:           0:           1:      0.0181:  TRUE
(...N...(...:      0.8137:          17:          12:          14:          12:      0.0016:  TRUE
(...O...(...:      2.5868:          18:           3:           1:           1:      0.0086:  TRUE
(...P...(...:      0.2150:          19:           0:           1:           0:      1.0000:  FALSE
(...S...(...:     -3.1104:          20:           1:           2:           0:      1.0000:  FALSE
(...c...(...:     -0.4745:          21:          12:          13:          10:      0.0022:  TRUE
(...n...(...:      0.3686:          22:           0:           1:           0:      1.0000:  FALSE
/...(.......:      0.0652:          23:           2:           2:           8:      0.0112:  TRUE
/...........:     -0.0474:          24:           4:           3:          11:      0.0097:  TRUE
/...3...(...:     -1.0352:          25:           1:           0:           1:      1.0000:  FALSE
/...C...(...:      0.1972:          26:           2:           0:           5:      0.0159:  TRUE
/...Cl..(...:      0.4937:          27:           0:           0:           2:      1.0000:  FALSE
/...N...(...:      0.4853:          28:           0:           1:           0:      1.0000:  FALSE
/...P...(...:      0.4656:          29:           0:           1:           0:      1.0000:  FALSE
1...(...(...:     -0.2917:          30:           5:           6:           9:      0.0046:  TRUE
1...(.......:      0.7568:          31:          31:          31:          33:      0.0006:  TRUE
1...(.../...:      0.0547:          32:           0:           0:           1:      1.0000:  FALSE
1...........:      0.0972:          33:          84:          78:          78:      0.0004:  TRUE
1...2...(...:      0.0164:          34:           0:           1:           3:      1.0000:  FALSE
1...C...(...:      0.9571:          35:           8:          11:          10:      0.0027:  TRUE
1...Cl..(...:      1.4406:          36:           8:           3:           6:      0.0062:  TRUE
1...N...(...:     -0.4627:          37:           8:           3:           1:      0.0126:  TRUE
1...O...(...:      0.4165:          38:           0:           1:           0:      1.0000:  FALSE
1...S...(...:      1.7144:          39:           2:           3:           0:      1.0000:  TRUE
1...c...(...:      0.3339:          40:          27:          28:          20:      0.0027:  TRUE
1...c.../...:      0.1536:          41:           0:           1:           1:      1.0000:  FALSE
1...n...(...:     -0.6312:          42:           5:           7:          10:      0.0052:  TRUE
2...(...(...:      2.7963:          43:           5:           0:           1:      0.0181:  TRUE
2...(.......:     -0.1911:          44:          17:          13:          16:      0.0015:  TRUE
2...(...1...:      0.4642:          45:           1:           0:           0:      1.0000:  FALSE
2...........:      0.4758:          46:          48:          44:          38:      0.0015:  TRUE
2.../.......:      0.1780:          47:           0:           0:           1:      1.0000:  FALSE
2...1...(...:      0.4377:          48:           0:           0:           3:      1.0000:  FALSE
2...1.......:      0.4638:          49:           3:           1:           5:      0.0098:  TRUE
2...3...(...:      1.2109:          50:           1:           0:           0:      1.0000:  FALSE
2...C...#...:      0.4538:          51:           0:           1:           0:      1.0000:  FALSE
2...C...(...:     -0.6132:          52:           5:           6:           2:      0.0072:  TRUE
2...C...1...:     -0.1721:          53:           4:           2:           1:      0.0092:  TRUE
2...F...(...:      0.3183:          54:           0:           1:           1:      1.0000:  FALSE
2...N...(...:      0.8342:          55:           1:           4:           2:      1.0000:  FALSE
2...O...(...:      0.1732:          56:           0:           1:           0:      1.0000:  FALSE
2...c...(...:     -0.0786:          57:          19:          19:          10:      0.0045:  TRUE
2...c...1...:     -0.5978:          58:           4:           3:           1:      0.0081:  TRUE
2...n...(...:     -1.1292:          59:           2:           1:           5:      0.0110:  TRUE
2...n...1...:      0.5028:          60:           2:           1:           0:      1.0000:  TRUE
2...s...1...:      0.0955:          61:           0:           1:           0:      1.0000:  FALSE
3...(.......:     -0.3397:          62:           5:           4:           9:      0.0060:  TRUE
3...(.../...:      0.0037:          63:           0:           0:           1:      1.0000:  FALSE
3...(...1...:      0.5488:          64:           1:           1:           0:      1.0000:  FALSE
3...(...2...:      0.2288:          65:           0:           0:           1:      1.0000:  FALSE
3...........:     -0.0175:          66:          14:           9:          14:      0.0028:  TRUE
3.../.......:     -0.0950:          67:           1:           0:           1:      1.0000:  FALSE
3...1...(...:      0.3118:          68:           0:           0:           1:      1.0000:  FALSE
3...1.......:      0.2870:          69:           0:           0:           1:      1.0000:  FALSE
3...2...(...:      0.3998:          70:           0:           0:           1:      1.0000:  FALSE
3...2.......:     -0.3160:          71:           1:           0:           3:      1.0000:  FALSE
3...C...(...:     -0.4967:          72:           2:           3:           7:      0.0093:  TRUE
3...C.../...:      2.2842:          73:           1:           0:           0:      1.0000:  FALSE
3...C...2...:      0.4721:          74:           0:           1:           0:      1.0000:  FALSE
3...N...(...:      0.4172:          75:           0:           2:           0:      1.0000:  FALSE
3...O...(...:      0.0602:          76:           0:           1:           0:      1.0000:  FALSE
3...c...(...:     -0.6152:          77:           5:           2:           3:      0.0063:  TRUE
3...c...1...:      1.9633:          78:           2:           1:           0:      1.0000:  TRUE
3...s...2...:      0.3937:          79:           0:           1:           0:      1.0000:  FALSE
4...(.......:      0.6668:          80:           1:           1:           2:      1.0000:  FALSE
4...........:     -0.2125:          81:           4:           2:           2:      0.0053:  TRUE
4...2...(...:      0.0515:          82:           0:           0:           1:      1.0000:  FALSE
4...2.......:      0.4457:          83:           1:           0:           1:      1.0000:  FALSE
4...2...3...:      1.2106:          84:           1:           0:           0:      1.0000:  FALSE
4...C...(...:     -0.1296:          85:           1:           1:           1:      1.0000:  FALSE
4...C...3...:     -0.3597:          86:           1:           0:           0:      1.0000:  FALSE
4...N...(...:      0.3956:          87:           0:           1:           0:      1.0000:  FALSE
4...O...(...:      0.0825:          88:           0:           1:           0:      1.0000:  FALSE
4...O...4...:      0.2742:          89:           0:           0:           1:      1.0000:  FALSE
4...c...(...:     -0.4542:          90:           1:           0:           0:      1.0000:  FALSE
4...c...2...:      0.2995:          91:           0:           1:           0:      1.0000:  FALSE
4...n...(...:     -1.0093:          92:           1:           0:           0:      1.0000:  FALSE
5...(.......:      0.2261:          93:           0:           0:           1:      1.0000:  FALSE
5...........:      0.6128:          94:           1:           0:           1:      1.0000:  FALSE
5...3.......:      0.8910:          95:           1:           0:           1:      1.0000:  FALSE
5...3...1...:      0.3408:          96:           0:           0:           1:      1.0000:  FALSE
5...4.......:      0.1351:          97:           1:           0:           0:      1.0000:  FALSE
5...O...4...:      0.0477:          98:           1:           0:           0:      1.0000:  FALSE
=...(...(...:     -0.2351:          99:          11:          11:           7:      0.0034:  TRUE
=...(.......:      0.4609:         100:          55:          56:          58:      0.0006:  TRUE
=...(...1...:      0.2190:         101:           1:           0:           0:      1.0000:  FALSE
=...........:      0.4219:         102:          68:          64:          68:      0.0002:  TRUE
=...1...(...:      0.1419:         103:           0:           0:           1:      1.0000:  FALSE
=...1.......:      0.3518:         104:           7:           4:           3:      0.0061:  TRUE
=...2.......:      0.9798:         105:           3:           6:           6:      0.0048:  TRUE
=...3.......:      0.4685:         106:           2:           1:           0:      1.0000:  TRUE
=...C...(...:      0.3833:         107:          17:          13:          18:      0.0021:  TRUE
=...C.../...:      0.6327:         108:           3:           1:           7:      0.0121:  TRUE
=...C...1...:     -1.1638:         109:           6:           3:           3:      0.0053:  TRUE
=...C...2...:     -1.4690:         110:           3:           1:           3:      0.0062:  TRUE
=...C...4...:      0.4349:         111:           0:           1:           0:      1.0000:  FALSE
=...N...(...:      0.3958:         112:           0:           0:           1:      1.0000:  FALSE
=...N.../...:      0.8589:         113:           1:           3:           0:      1.0000:  FALSE
=...N...1...:      0.2343:         114:           0:           1:           1:      1.0000:  FALSE
=...N...2...:      0.0436:         115:           0:           1:           1:      1.0000:  FALSE
=...N...3...:      1.5449:         116:           1:           0:           0:      1.0000:  FALSE
=...O...(...:      0.0085:         117:          41:          41:          40:      0.0004:  TRUE
=...P...(...:     -0.2456:         118:           4:           3:           6:      0.0050:  TRUE
=...S...(...:      0.2992:         119:          14:          19:          18:      0.0026:  TRUE
C...#.......:     -0.0399:         120:           6:           3:           3:      0.0053:  TRUE
C...#...C...:      0.2425:         121:           0:           1:           2:      1.0000:  FALSE
C...(...(...:      0.6418:         122:          17:          12:          20:      0.0034:  TRUE
C...(.......:     -0.0060:         123:          76:          75:          88:      0.0013:  TRUE
C...(.../...:     -0.5011:         124:           1:           2:           6:      1.0000:  FALSE
C...(...1...:      0.6064:         125:           7:           9:           6:      0.0033:  TRUE
C...(...2...:      0.0032:         126:           5:           8:           6:      0.0040:  TRUE
C...(...3...:     -0.5056:         127:           2:           1:           3:      0.0073:  TRUE
C...(...4...:      0.1493:         128:           0:           1:           0:      1.0000:  FALSE
C...(...=...:     -0.0615:         129:          30:          29:          37:      0.0018:  TRUE
C...(...C...:      0.0734:         130:          37:          37:          51:      0.0026:  TRUE
C...........:     -0.0764:         131:          77:          80:          88:      0.0011:  TRUE
C.../...(...:      0.6183:         132:           1:           1:           5:      1.0000:  FALSE
C.../.......:      0.5817:         133:           4:           1:          10:      0.0133:  TRUE
C.../...2...:      0.0765:         134:           0:           0:           1:      1.0000:  FALSE
C.../...3...:     -0.0351:         135:           1:           0:           1:      1.0000:  FALSE
C.../...C...:      0.6140:         136:           2:           0:           2:      0.0111:  TRUE
C...1...(...:     -0.8108:         137:           3:           2:           5:      0.0065:  TRUE
C...1.......:      0.0798:         138:          22:          16:          17:      0.0020:  TRUE
C...1...2...:      0.5233:         139:           2:           1:           0:      1.0000:  TRUE
C...1...=...:     -0.6557:         140:           7:           4:           3:      0.0061:  TRUE
C...1...C...:      1.6100:         141:           3:           6:           4:      0.0056:  TRUE
C...2...(...:     -0.6488:         142:           3:           3:           0:      1.0000:  TRUE
C...2.......:      0.2524:         143:          14:          17:          12:      0.0029:  TRUE
C...2...=...:      0.0199:         144:           3:           6:           6:      0.0048:  TRUE
C...2...C...:      1.1594:         145:           4:           3:           2:      0.0047:  TRUE
C...3...(...:      1.4113:         146:           2:           2:           7:      0.0102:  TRUE
C...3.......:     -0.1205:         147:           6:           4:           7:      0.0037:  TRUE
C...3...5...:     -0.9600:         148:           1:           0:           0:      1.0000:  FALSE
C...3...=...:     -0.6974:         149:           2:           1:           0:      1.0000:  TRUE
C...3...C...:      0.0680:         150:           2:           0:           0:      1.0000:  TRUE
C...4...(...:     -0.1392:         151:           1:           1:           1:      1.0000:  FALSE
C...4.......:     -0.2778:         152:           2:           2:           1:      0.0048:  TRUE
C...4...2...:     -0.2723:         153:           1:           0:           0:      1.0000:  FALSE
C...4...C...:      0.3818:         154:           0:           1:           0:      1.0000:  FALSE
C...=...(...:      1.7009:         155:           4:           1:          12:      0.0143:  TRUE
C...=.......:     -0.2063:         156:          24:          17:          28:      0.0034:  TRUE
C...=...1...:      1.2373:         157:           4:           2:           2:      0.0053:  TRUE
C...=...2...:     -1.3768:         158:           1:           3:           4:      1.0000:  FALSE
C...=...3...:      2.2045:         159:           2:           0:           0:      1.0000:  TRUE
C...=...C...:      0.4745:         160:           6:           2:           7:      0.0073:  TRUE
C...C...#...:      0.0858:         161:           0:           1:           2:      1.0000:  FALSE
C...C...(...:      0.2721:         162:          37:          44:          41:      0.0017:  TRUE
C...C.......:      0.1590:         163:          46:          53:          45:      0.0015:  TRUE
C...C...1...:      0.1608:         164:           6:           7:           2:      0.0078:  TRUE
C...C...2...:     -0.0677:         165:           3:           6:           3:      0.0061:  TRUE
C...C...3...:     -0.6001:         166:           2:           1:           1:      0.0053:  TRUE
C...C...=...:      0.2948:         167:           4:           6:           4:      0.0036:  TRUE
C...C...C...:      0.6164:         168:          12:          16:           7:      0.0061:  TRUE
C...Cl..(...:      0.3032:         169:           0:           2:           0:      1.0000:  FALSE
C...N...(...:      0.6115:         170:          14:          19:          20:      0.0026:  TRUE
C...N...1...:      1.5687:         171:           4:           2:           1:      0.0092:  TRUE
C...N...2...:      1.4475:         172:           1:           0:           0:      1.0000:  FALSE
C...N...3...:      2.2415:         173:           1:           0:           0:      1.0000:  FALSE
C...N...=...:      0.3913:         174:           0:           1:           0:      1.0000:  FALSE
C...N...C...:      0.0752:         175:           0:           1:           0:      1.0000:  FALSE
C...O...(...:      0.3030:         176:          30:          41:          45:      0.0030:  TRUE
C...O...1...:     -0.7548:         177:           4:           0:           0:      1.0000:  TRUE
C...O...2...:      0.7714:         178:           3:           1:           0:      1.0000:  TRUE
C...O...C...:      1.3432:         179:           6:           4:           2:      0.0072:  TRUE
C...S...(...:      1.0759:         180:          15:          11:           8:      0.0044:  TRUE
C...S...1...:      0.4220:         181:           0:           0:           2:      1.0000:  FALSE
C...S...2...:     -0.1405:         182:           2:           0:           0:      1.0000:  TRUE
C...S...C...:      0.0788:         183:           0:           1:           3:      1.0000:  FALSE
C...\...(...:     -0.3561:         184:           1:           1:           6:      1.0000:  FALSE
C...\...C...:      1.9562:         185:           2:           1:           1:      0.0053:  TRUE
C...c...1...:     -0.7991:         186:           9:           7:           6:      0.0028:  TRUE
C...c...2...:      1.3583:         187:           2:           1:           2:      0.0043:  TRUE
C...c...3...:      0.2061:         188:           2:           0:           0:      1.0000:  TRUE
C...n...1...:      0.3692:         189:           2:           1:           4:      0.0094:  TRUE
C...n...2...:      0.0095:         190:           0:           1:           0:      1.0000:  FALSE
C...n...3...:      0.3306:         191:           0:           1:           0:      1.0000:  FALSE
F...(...(...:     -0.0236:         192:           6:           5:           3:      0.0046:  TRUE
F...(.......:      0.0209:         193:           8:           9:           5:      0.0044:  TRUE
F...(...C...:     -0.0306:         194:           6:           4:           3:      0.0049:  TRUE
F...(...F...:     -0.6105:         195:           4:           2:           2:      0.0053:  TRUE
F...........:     -0.3252:         196:          10:           9:           6:      0.0034:  TRUE
F...2.......:      0.1248:         197:           0:           1:           2:      1.0000:  FALSE
F...C...(...:     -0.2747:         198:           1:           2:           1:      1.0000:  FALSE
F...C.......:      0.8367:         199:           1:           2:           1:      1.0000:  FALSE
F...c...1...:     -0.6985:         200:           2:           0:           0:      1.0000:  TRUE
F...c...3...:      1.8482:         201:           1:           0:           0:      1.0000:  FALSE
Br..(.......:      0.3139:         202:           0:           2:           0:      1.0000:  FALSE
Br..........:      0.7780:         203:           1:           5:           2:      1.0000:  FALSE
Br..1.......:      0.0883:         204:           1:           1:           0:      1.0000:  FALSE
Br..2.......:      0.2321:         205:           0:           0:           1:      1.0000:  FALSE
Br..C.......:      0.0686:         206:           0:           1:           0:      1.0000:  FALSE
Br..C...2...:      0.1062:         207:           0:           1:           0:      1.0000:  FALSE
Br..\...C...:      0.1082:         208:           0:           0:           1:      1.0000:  FALSE
Br..c...1...:      0.1183:         209:           0:           1:           0:      1.0000:  FALSE
I...(.......:      0.0804:         210:           0:           1:           0:      1.0000:  FALSE
I...........:      1.6832:         211:           1:           1:           0:      1.0000:  FALSE
I...2.......:      1.6444:         212:           1:           0:           0:      1.0000:  FALSE
Cl..(...(...:      0.3859:         213:           7:           8:           5:      0.0036:  TRUE
Cl..(.......:      0.1418:         214:          34:          33:          36:      0.0006:  TRUE
Cl..(...1...:      0.3177:         215:           4:           1:           5:      0.0088:  TRUE
Cl..(...2...:      0.1834:         216:           2:           2:           6:      0.0090:  TRUE
Cl..(...3...:      0.5906:         217:           2:           2:           6:      0.0090:  TRUE
Cl..(...4...:     -0.1400:         218:           1:           0:           2:      1.0000:  FALSE
Cl..(...5...:      0.4925:         219:           0:           0:           1:      1.0000:  FALSE
Cl..(...=...:     -0.1470:         220:           3:           0:           2:      0.0130:  TRUE
Cl..(...C...:      0.3072:         221:          10:          13:          11:      0.0024:  TRUE
Cl..(...F...:      0.3209:         222:           1:           1:           0:      1.0000:  FALSE
Cl..(...Cl..:      0.1139:         223:           3:           8:           6:      0.0070:  TRUE
Cl..........:      0.6132:         224:          47:          39:          48:      0.0013:  TRUE
Cl../...(...:      0.0987:         225:           0:           0:           2:      1.0000:  FALSE
Cl../.......:      0.4137:         226:           0:           0:           2:      1.0000:  FALSE
Cl../...C...:      0.0488:         227:           0:           0:           1:      1.0000:  FALSE
Cl..1...(...:      1.0039:         228:           3:           1:           0:      1.0000:  TRUE
Cl..1.......:      1.0022:         229:          16:          11:          10:      0.0034:  TRUE
Cl..1...C...:      0.1826:         230:           0:           0:           1:      1.0000:  FALSE
Cl..2.......:      0.3108:         231:           2:           0:           3:      0.0133:  TRUE
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Cl..5.......:      0.2410:         233:           0:           0:           1:      1.0000:  FALSE
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c...3...Cl..:      0.3476:         472:           0:           1:           0:      1.0000:  FALSE
c...3...N...:     -0.2582:         473:           1:           0:           0:      1.0000:  FALSE
c...3...c...:     -0.0164:         474:           8:           4:           4:      0.0053:  TRUE
c...4.......:      1.0230:         475:           2:           1:           0:      1.0000:  TRUE
c...4...N...:      0.2578:         476:           0:           1:           0:      1.0000:  FALSE
c...4...c...:      1.2098:         477:           1:           0:           0:      1.0000:  FALSE
c...C...#...:     -1.2824:         478:           1:           1:           0:      1.0000:  FALSE
c...C...(...:     -0.0402:         479:           2:           1:           3:      0.0073:  TRUE
c...C.......:     -0.7985:         480:          13:           8:           7:      0.0045:  TRUE
c...C...C...:      3.0352:         481:           2:           1:           0:      1.0000:  TRUE
c...C...N...:      0.2873:         482:           0:           1:           0:      1.0000:  FALSE
c...C...O...:      0.3725:         483:           0:           0:           2:      1.0000:  FALSE
c...C...S...:     -0.5169:         484:           1:           0:           2:      1.0000:  FALSE
c...F.......:     -1.1815:         485:           3:           0:           0:      1.0000:  TRUE
c...Br......:      0.2145:         486:           0:           1:           0:      1.0000:  FALSE
c...Cl......:      0.1973:         487:          19:          17:          23:      0.0020:  TRUE
c...N...(...:     -0.5290:         488:           4:           1:           0:      1.0000:  TRUE
c...N.......:     -0.1207:         489:           7:           2:           3:      0.0088:  TRUE
c...N...1...:     -0.1086:         490:           1:           0:           0:      1.0000:  FALSE
c...N...=...:      0.3447:         491:           0:           1:           1:      1.0000:  FALSE
c...O...(...:     -1.1243:         492:          11:           8:          11:      0.0020:  TRUE
c...O.......:      1.0017:         493:          16:          16:          18:      0.0010:  TRUE
c...O...2...:     -0.8672:         494:           2:           0:           2:      0.0111:  TRUE
c...O...C...:     -0.3451:         495:           1:           9:           5:      1.0000:  FALSE
c...S...(...:      0.3672:         496:           0:           1:           0:      1.0000:  FALSE
c...S.......:      0.4780:         497:           1:           4:           3:      1.0000:  FALSE
c...S...C...:     -0.5550:         498:           1:           3:           3:      1.0000:  FALSE
c...c...(...:      0.2907:         499:          50:          50:          45:      0.0010:  TRUE
c...c.......:      0.4049:         500:          67:          64:          56:      0.0012:  TRUE
c...c...1...:      0.1159:         501:          50:          53:          48:      0.0010:  TRUE
c...c...2...:      0.3980:         502:          36:          30:          23:      0.0031:  TRUE
c...c...3...:      0.7360:         503:           8:           4:           4:      0.0053:  TRUE
c...c...4...:      0.5126:         504:           1:           0:           0:      1.0000:  FALSE
c...c...c...:      0.1765:         505:          48:          48:          47:      0.0004:  TRUE
c...n...(...:      1.6046:         506:           4:           6:          12:      0.0082:  TRUE
c...n...1...:     -0.2770:         507:           7:          10:          14:      0.0051:  TRUE
c...n...2...:      0.1726:         508:           2:           3:           6:      0.0082:  TRUE
c...n...3...:      0.1529:         509:           0:           2:           1:      1.0000:  FALSE
c...n...4...:     -0.6657:         510:           1:           0:           0:      1.0000:  FALSE
c...n...c...:      0.9181:         511:           9:           6:           9:      0.0026:  TRUE
c...o...(...:      0.2702:         512:           0:           0:           1:      1.0000:  FALSE
c...o...2...:      0.1809:         513:           0:           1:           0:      1.0000:  FALSE
c...s...c...:      2.0364:         514:           1:           0:           0:      1.0000:  FALSE
[xyx10].....:     -1.1888:         515:           2:           1:           0:      1.0000:  TRUE
[xyx11].....:      0.0526:         516:           0:           0:           2:      1.0000:  FALSE
[xyx12].....:      0.1546:         517:           0:           0:           1:      1.0000:  FALSE
[xyx0]......:     -0.1400:         518:           7:           5:           5:      0.0024:  TRUE
[xyx1]......:      0.4532:         519:          16:          16:          11:      0.0029:  TRUE
[xyx2]......:      0.6746:         520:          17:          15:          15:      0.0008:  TRUE
[xyx3]......:     -0.1563:         521:          16:          18:          17:      0.0013:  TRUE
[xyx4]......:      0.9513:         522:           5:          14:          10:      0.0073:  TRUE
[xyx5]......:      0.8719:         523:          10:           9:          14:      0.0032:  TRUE
[xyx6]......:     -0.0130:         524:          12:           3:           7:      0.0087:  TRUE
[xyx7]......:      0.6886:         525:           5:           4:           3:      0.0035:  TRUE
[xyx8]......:      0.6654:         526:           2:           1:           3:      0.0073:  TRUE
[xyx9]......:      0.4523:         527:           0:           1:           2:      1.0000:  FALSE
[xyyx0].....:      0.4292:         528:          78:          80:          83:      0.0006:  TRUE
[xyyx1].....:      1.3903:         529:          12:           5:           7:      0.0061:  TRUE
[xyyx2].....:      1.0321:         530:           1:           2:           0:      1.0000:  FALSE
[xyyx3].....:     -0.4459:         531:           1:           0:           0:      1.0000:  FALSE
[xyzyx0]....:     -0.1005:         532:          70:          72:          68:      0.0007:  TRUE
[xyzyx1]....:      0.3320:         533:          20:          12:          15:      0.0034:  TRUE
[xyzyx2]....:      1.0430:         534:           2:           2:           5:      0.0075:  TRUE
[xyzyx3]....:      0.3432:         535:           0:           0:           2:      1.0000:  FALSE
[xyzyx4]....:      0.2863:         536:           0:           1:           0:      1.0000:  FALSE
n...(.......:      0.0864:         537:           9:           9:          16:      0.0047:  TRUE
n...(...1...:     -1.3636:         538:           1:           1:           3:      1.0000:  FALSE
n...(...3...:     -0.3280:         539:           1:           0:           0:      1.0000:  FALSE
n...(...C...:      0.3492:         540:           7:           7:          11:      0.0037:  TRUE
n...(...Cl..:     -0.4001:         541:           2:           0:           4:      0.0148:  TRUE
n...(...c...:     -0.4810:         542:           2:           1:           1:      0.0053:  TRUE
n...(...n...:      0.1241:         543:           0:           1:           0:      1.0000:  FALSE
n...........:      0.3051:         544:          17:          19:          22:      0.0021:  TRUE
n...1...(...:      0.4661:         545:           4:           3:           5:      0.0035:  TRUE
n...1.......:     -0.2582:         546:          10:          13:          14:      0.0025:  TRUE
n...1...C...:      0.0654:         547:           1:           0:           0:      1.0000:  FALSE
n...1...c...:      1.0061:         548:           5:          10:          14:      0.0070:  TRUE
n...1...n...:      0.7341:         549:           1:           1:           0:      1.0000:  FALSE
n...2...(...:     -1.2546:         550:           1:           0:           3:      1.0000:  FALSE
n...2.......:     -0.4682:         551:           5:           4:           6:      0.0028:  TRUE
n...2...c...:     -0.2690:         552:           4:           3:           6:      0.0050:  TRUE
n...2...n...:      1.9920:         553:           1:           1:           0:      1.0000:  FALSE
n...3.......:      1.1937:         554:           1:           2:           1:      1.0000:  FALSE
n...3...c...:      0.6015:         555:           1:           1:           1:      1.0000:  FALSE
n...3...n...:      0.3318:         556:           0:           1:           0:      1.0000:  FALSE
n...4.......:     -0.3606:         557:           1:           0:           0:      1.0000:  FALSE
n...4...c...:      0.2788:         558:           1:           0:           0:      1.0000:  FALSE
n...C...(...:      0.4022:         559:           2:           3:           4:      0.0050:  TRUE
n...C.......:      1.1195:         560:           2:           3:           4:      0.0050:  TRUE
n...c...(...:      1.0132:         561:           6:           8:          11:      0.0046:  TRUE
n...c.......:      0.0355:         562:          16:          19:          22:      0.0025:  TRUE
n...c...1...:     -0.1192:         563:           5:           4:           5:      0.0014:  TRUE
n...c...2...:      0.1032:         564:           5:           6:           5:      0.0018:  TRUE
n...c...3...:      1.3761:         565:           1:           2:           0:      1.0000:  FALSE
n...c...4...:      0.5385:         566:           1:           0:           0:      1.0000:  FALSE
n...c...c...:     -0.6776:         567:           4:           1:           1:      0.0108:  TRUE
n...c...n...:      1.0522:         568:           5:           5:           9:      0.0048:  TRUE
n...n...(...:      0.2124:         569:           1:           0:           0:      1.0000:  FALSE
n...n.......:      1.6775:         570:           1:           0:           0:      1.0000:  FALSE
n...n...3...:     -0.5131:         571:           1:           0:           0:      1.0000:  FALSE
n...s...(...:      0.0359:         572:           0:           1:           0:      1.0000:  FALSE
o...(.......:      0.4243:         573:           0:           0:           1:      1.0000:  FALSE
o...(...1...:      0.1507:         574:           0:           0:           1:      1.0000:  FALSE
o...........:      0.4379:         575:           0:           1:           1:      1.0000:  FALSE
o...2.......:      0.4740:         576:           0:           1:           0:      1.0000:  FALSE
o...c.......:      0.3156:         577:           0:           1:           1:      1.0000:  FALSE
o...c...2...:      0.0681:         578:           0:           0:           1:      1.0000:  FALSE
o...c...c...:      0.0091:         579:           0:           1:           0:      1.0000:  FALSE
s...(.......:      0.1557:         580:           0:           1:           0:      1.0000:  FALSE
s...(...C...:      0.2466:         581:           0:           1:           0:      1.0000:  FALSE
s...........:     -1.7876:         582:           1:           3:           0:      1.0000:  FALSE
s...1.......:      0.0569:         583:           0:           1:           0:      1.0000:  FALSE
s...2.......:      0.4683:         584:           0:           2:           0:      1.0000:  FALSE
s...2...c...:      0.4864:         585:           0:           1:           0:      1.0000:  FALSE
s...3.......:      0.3248:         586:           0:           1:           0:      1.0000:  FALSE
s...3...c...:      0.4999:         587:           0:           1:           0:      1.0000:  FALSE
s...c...(...:      2.4279:         588:           1:           0:           0:      1.0000:  FALSE
s...c.......:     -0.5989:         589:           1:           0:           0:      1.0000:  FALSE
s...c...1...:      1.4498:         590:           1:           0:           0:      1.0000:  FALSE
s...n.......:      0.3333:         591:           0:           1:           0:      1.0000:  FALSE
s...n...1...:      0.1080:         592:           0:           1:           0:      1.0000:  FALSE
Threshold=1 Number of SMILES Attributes(SA)=592 Number of active SA=291

* List of attributes which are absent in invisible training set and not blocked:
   1 (...2...(...
   2 (...C...#...
   3 (...N...#...
   4 /...C...(...
   5 2...(...(...
   6 C.../...C...
   7 C...3...C...
   8 C...=...3...
   9 C...O...1...
  10 C...S...2...
  11 C...c...3...
  12 F...c...1...
  13 Cl..(...=...
  14 Cl..2.......
  15 Cl..C...1...
  16 Cl..\...C...
  17 N...(...(...
  18 S...2.......
  19 \...C...=...
  20 \...Cl......
  21 c...2...Cl..
  22 c...F.......
  23 c...O...2...
  24 n...(...Cl..

* List of attributes which are absent in calibration set and not blocked:
   1 1...S...(...
   2 2...n...1...
   3 3...c...1...
   4 =...3.......
   5 C...1...2...
   6 C...2...(...
   7 C...3...=...
   8 C...3...C...
   9 C...=...3...
  10 C...O...1...
  11 C...O...2...
  12 C...S...2...
  13 C...c...3...
  14 F...c...1...
  15 Cl..1...(...
  16 N...3.......
  17 S...(...=...
  18 S...2.......
  19 S...=...O...
  20 c...1...N...
  21 c...4.......
  22 c...C...C...
  23 c...F.......
  24 c...N...(...
  25 [xyx10].....

* List of attributes which are absent in invisible training and calibration sets and not blocked:
   1 C...3...C...
   2 C...=...3...
   3 C...O...1...
   4 C...S...2...
   5 C...c...3...
   6 F...c...1...
   7 S...2.......
   8 c...F.......
