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=227 NactSFk=227

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 
#...........:      0.6179:           1:           6:           3:           3:      0.0053:  TRUE
(...(...(...:      0.0952:           2:           6:           6:           5:      0.0016:  TRUE
(...(.......:      0.3100:           3:          54:          47:          59:      0.0014:  TRUE
(...........:      0.0115:           4:          90:          85:          90:      0.0002:  TRUE
(...1...(...:      0.3547:           5:           1:           0:           4:      1.0000:  FALSE
(...2...(...:      2.2889:           6:           2:           0:           2:      1.0000:  FALSE
(...3...(...:      0.3486:           7:           1:           2:           7:      1.0000:  FALSE
(...4...(...:      0.2004:           8:           1:           0:           1:      1.0000:  FALSE
(...5...(...:      0.3567:           9:           0:           0:           1:      1.0000:  FALSE
(...C...#...:     -1.2896:          10:           5:           0:           2:      0.0155:  TRUE
(...C...(...:     -0.1526:          11:          45:          46:          56:      0.0018:  TRUE
(...F...(...:     -0.6384:          12:           8:           8:           5:      0.0035:  TRUE
(...Br..(...:      0.3133:          13:           0:           2:           0:      1.0000:  FALSE
(...I...(...:      0.4953:          14:           0:           1:           0:      1.0000:  FALSE
(...Cl..(...:      0.0419:          15:          31:          30:          33:      0.0006:  TRUE
(...N...#...:     -3.2676:          16:           5:           0:           1:      0.0181:  TRUE
(...N...(...:      0.0846:          17:          12:          14:          12:      0.0016:  TRUE
(...O...(...:      4.7161:          18:           3:           1:           1:      0.0086:  TRUE
(...P...(...:      0.1343:          19:           0:           1:           0:      1.0000:  FALSE
(...S...(...:      0.0603:          20:           1:           2:           0:      1.0000:  FALSE
(...c...(...:     -0.4808:          21:          12:          13:          10:      0.0022:  TRUE
(...n...(...:      0.3206:          22:           0:           1:           0:      1.0000:  FALSE
/...(.......:     -1.9783:          23:           2:           2:           8:      1.0000:  FALSE
/...........:      0.3078:          24:           4:           3:          11:      0.0097:  TRUE
/...3...(...:      0.4198:          25:           1:           0:           1:      1.0000:  FALSE
/...C...(...:     -0.2202:          26:           2:           0:           5:      1.0000:  FALSE
/...Cl..(...:      0.0251:          27:           0:           0:           2:      1.0000:  FALSE
/...N...(...:      0.1342:          28:           0:           1:           0:      1.0000:  FALSE
/...P...(...:      0.3042:          29:           0:           1:           0:      1.0000:  FALSE
1...(...(...:      0.4390:          30:           5:           6:           9:      0.0046:  TRUE
1...(.......:      0.0974:          31:          31:          31:          33:      0.0006:  TRUE
1...(.../...:      0.2953:          32:           0:           0:           1:      1.0000:  FALSE
1...........:      0.1402:          33:          84:          78:          78:      0.0004:  TRUE
1...2...(...:      0.0428:          34:           0:           1:           3:      1.0000:  FALSE
1...C...(...:      0.5419:          35:           8:          11:          10:      0.0027:  TRUE
1...Cl..(...:      0.3774:          36:           8:           3:           6:      0.0062:  TRUE
1...N...(...:      0.0774:          37:           8:           3:           1:      0.0126:  TRUE
1...O...(...:      0.4410:          38:           0:           1:           0:      1.0000:  FALSE
1...S...(...:      3.5490:          39:           2:           3:           0:      1.0000:  FALSE
1...c...(...:     -0.0015:          40:          27:          28:          20:      0.0027:  TRUE
1...c.../...:      0.3327:          41:           0:           1:           1:      1.0000:  FALSE
1...n...(...:      0.0859:          42:           5:           7:          10:      0.0052:  TRUE
2...(...(...:      2.0578:          43:           5:           0:           1:      0.0181:  TRUE
2...(.......:     -0.3655:          44:          17:          13:          16:      0.0015:  TRUE
2...(...1...:      0.0733:          45:           1:           0:           0:      1.0000:  FALSE
2...........:      0.5848:          46:          48:          44:          38:      0.0015:  TRUE
2.../.......:      0.0689:          47:           0:           0:           1:      1.0000:  FALSE
2...1...(...:      0.1811:          48:           0:           0:           3:      1.0000:  FALSE
2...1.......:     -0.5414:          49:           3:           1:           5:      0.0098:  TRUE
2...3...(...:      0.0708:          50:           1:           0:           0:      1.0000:  FALSE
2...C...#...:      0.4817:          51:           0:           1:           0:      1.0000:  FALSE
2...C...(...:     -0.3291:          52:           5:           6:           2:      0.0072:  TRUE
2...C...1...:     -4.0803:          53:           4:           2:           1:      0.0092:  TRUE
2...F...(...:      0.4579:          54:           0:           1:           1:      1.0000:  FALSE
2...N...(...:      0.3989:          55:           1:           4:           2:      1.0000:  FALSE
2...O...(...:      0.3214:          56:           0:           1:           0:      1.0000:  FALSE
2...c...(...:      0.3279:          57:          19:          19:          10:      0.0045:  TRUE
2...c...1...:      1.9735:          58:           4:           3:           1:      0.0081:  TRUE
2...n...(...:     -2.7909:          59:           2:           1:           5:      1.0000:  FALSE
2...n...1...:      0.0343:          60:           2:           1:           0:      1.0000:  FALSE
2...s...1...:      0.0940:          61:           0:           1:           0:      1.0000:  FALSE
3...(.......:     -0.1782:          62:           5:           4:           9:      0.0060:  TRUE
3...(.../...:      0.4210:          63:           0:           0:           1:      1.0000:  FALSE
3...(...1...:      0.2195:          64:           1:           1:           0:      1.0000:  FALSE
3...(...2...:      0.2374:          65:           0:           0:           1:      1.0000:  FALSE
3...........:     -0.6048:          66:          14:           9:          14:      0.0028:  TRUE
3.../.......:      0.0274:          67:           1:           0:           1:      1.0000:  FALSE
3...1...(...:      0.3055:          68:           0:           0:           1:      1.0000:  FALSE
3...1.......:      0.4476:          69:           0:           0:           1:      1.0000:  FALSE
3...2...(...:      0.3684:          70:           0:           0:           1:      1.0000:  FALSE
3...2.......:      0.4649:          71:           1:           0:           3:      1.0000:  FALSE
3...C...(...:      0.2565:          72:           2:           3:           7:      1.0000:  FALSE
3...C.../...:      0.2911:          73:           1:           0:           0:      1.0000:  FALSE
3...C...2...:      0.1483:          74:           0:           1:           0:      1.0000:  FALSE
3...N...(...:      0.3676:          75:           0:           2:           0:      1.0000:  FALSE
3...O...(...:      0.3752:          76:           0:           1:           0:      1.0000:  FALSE
3...c...(...:     -0.4461:          77:           5:           2:           3:      0.0063:  TRUE
3...c...1...:      4.0518:          78:           2:           1:           0:      1.0000:  FALSE
3...s...2...:      0.3539:          79:           0:           1:           0:      1.0000:  FALSE
4...(.......:      0.0124:          80:           1:           1:           2:      1.0000:  FALSE
4...........:     -0.6928:          81:           4:           2:           2:      0.0053:  TRUE
4...2...(...:      0.0614:          82:           0:           0:           1:      1.0000:  FALSE
4...2.......:      0.3979:          83:           1:           0:           1:      1.0000:  FALSE
4...2...3...:      0.2952:          84:           1:           0:           0:      1.0000:  FALSE
4...C...(...:      0.4895:          85:           1:           1:           1:      1.0000:  FALSE
4...C...3...:      0.3963:          86:           1:           0:           0:      1.0000:  FALSE
4...N...(...:      0.3664:          87:           0:           1:           0:      1.0000:  FALSE
4...O...(...:      0.0609:          88:           0:           1:           0:      1.0000:  FALSE
4...O...4...:      0.2566:          89:           0:           0:           1:      1.0000:  FALSE
4...c...(...:      0.0710:          90:           1:           0:           0:      1.0000:  FALSE
4...c...2...:      0.1846:          91:           0:           1:           0:      1.0000:  FALSE
4...n...(...:      0.3437:          92:           1:           0:           0:      1.0000:  FALSE
5...(.......:      0.0121:          93:           0:           0:           1:      1.0000:  FALSE
5...........:      0.1757:          94:           1:           0:           1:      1.0000:  FALSE
5...3.......:      0.1545:          95:           1:           0:           1:      1.0000:  FALSE
5...3...1...:      0.2967:          96:           0:           0:           1:      1.0000:  FALSE
5...4.......:      0.2904:          97:           1:           0:           0:      1.0000:  FALSE
5...O...4...:      0.1487:          98:           1:           0:           0:      1.0000:  FALSE
=...(...(...:     -0.7903:          99:          11:          11:           7:      0.0034:  TRUE
=...(.......:     -0.1441:         100:          55:          56:          58:      0.0006:  TRUE
=...(...1...:      0.1129:         101:           1:           0:           0:      1.0000:  FALSE
=...........:      0.3610:         102:          68:          64:          68:      0.0002:  TRUE
=...1...(...:      0.4146:         103:           0:           0:           1:      1.0000:  FALSE
=...1.......:      0.1527:         104:           7:           4:           3:      0.0061:  TRUE
=...2.......:     -0.5996:         105:           3:           6:           6:      0.0048:  TRUE
=...3.......:      0.5113:         106:           2:           1:           0:      1.0000:  FALSE
=...C...(...:      0.5614:         107:          17:          13:          18:      0.0021:  TRUE
=...C.../...:     -0.2103:         108:           3:           1:           7:      0.0121:  TRUE
=...C...1...:      1.6802:         109:           6:           3:           3:      0.0053:  TRUE
=...C...2...:     -1.8363:         110:           3:           1:           3:      0.0062:  TRUE
=...C...4...:      0.1351:         111:           0:           1:           0:      1.0000:  FALSE
=...N...(...:      0.4918:         112:           0:           0:           1:      1.0000:  FALSE
=...N.../...:      0.1539:         113:           1:           3:           0:      1.0000:  FALSE
=...N...1...:      0.1664:         114:           0:           1:           1:      1.0000:  FALSE
=...N...2...:      0.0863:         115:           0:           1:           1:      1.0000:  FALSE
=...N...3...:      0.4082:         116:           1:           0:           0:      1.0000:  FALSE
=...O...(...:      0.0621:         117:          41:          41:          40:      0.0004:  TRUE
=...P...(...:      2.0288:         118:           4:           3:           6:      0.0050:  TRUE
=...S...(...:      1.0457:         119:          14:          19:          18:      0.0026:  TRUE
C...#.......:      0.7393:         120:           6:           3:           3:      0.0053:  TRUE
C...#...C...:      0.3728:         121:           0:           1:           2:      1.0000:  FALSE
C...(...(...:     -0.0938:         122:          17:          12:          20:      0.0034:  TRUE
C...(.......:      0.4330:         123:          76:          75:          88:      0.0013:  TRUE
C...(.../...:      0.3900:         124:           1:           2:           6:      1.0000:  FALSE
C...(...1...:      0.2863:         125:           7:           9:           6:      0.0033:  TRUE
C...(...2...:     -0.8696:         126:           5:           8:           6:      0.0040:  TRUE
C...(...3...:     -1.9956:         127:           2:           1:           3:      1.0000:  FALSE
C...(...4...:      0.1679:         128:           0:           1:           0:      1.0000:  FALSE
C...(...=...:      0.1853:         129:          30:          29:          37:      0.0018:  TRUE
C...(...C...:     -0.4633:         130:          37:          37:          51:      0.0026:  TRUE
C...........:      0.0377:         131:          77:          80:          88:      0.0011:  TRUE
C.../...(...:      0.2379:         132:           1:           1:           5:      1.0000:  FALSE
C.../.......:      1.3043:         133:           4:           1:          10:      0.0133:  TRUE
C.../...2...:      0.3990:         134:           0:           0:           1:      1.0000:  FALSE
C.../...3...:      0.0016:         135:           1:           0:           1:      1.0000:  FALSE
C.../...C...:      1.8463:         136:           2:           0:           2:      1.0000:  FALSE
C...1...(...:     -1.3606:         137:           3:           2:           5:      0.0065:  TRUE
C...1.......:     -0.0700:         138:          22:          16:          17:      0.0020:  TRUE
C...1...2...:      0.2348:         139:           2:           1:           0:      1.0000:  FALSE
C...1...=...:      0.2863:         140:           7:           4:           3:      0.0061:  TRUE
C...1...C...:      2.1962:         141:           3:           6:           4:      0.0056:  TRUE
C...2...(...:     -0.7286:         142:           3:           3:           0:      1.0000:  TRUE
C...2.......:      0.0113:         143:          14:          17:          12:      0.0029:  TRUE
C...2...=...:      1.0720:         144:           3:           6:           6:      0.0048:  TRUE
C...2...C...:      2.2369:         145:           4:           3:           2:      0.0047:  TRUE
C...3...(...:      0.2200:         146:           2:           2:           7:      1.0000:  FALSE
C...3.......:     -0.6006:         147:           6:           4:           7:      0.0037:  TRUE
C...3...5...:      0.3553:         148:           1:           0:           0:      1.0000:  FALSE
C...3...=...:     -0.2365:         149:           2:           1:           0:      1.0000:  FALSE
C...3...C...:      3.2572:         150:           2:           0:           0:      1.0000:  FALSE
C...4...(...:      0.1015:         151:           1:           1:           1:      1.0000:  FALSE
C...4.......:     -0.7219:         152:           2:           2:           1:      1.0000:  FALSE
C...4...2...:      0.4095:         153:           1:           0:           0:      1.0000:  FALSE
C...4...C...:      0.2051:         154:           0:           1:           0:      1.0000:  FALSE
C...=...(...:     -0.6266:         155:           4:           1:          12:      0.0143:  TRUE
C...=.......:      0.4090:         156:          24:          17:          28:      0.0034:  TRUE
C...=...1...:      1.1524:         157:           4:           2:           2:      0.0053:  TRUE
C...=...2...:      0.1975:         158:           1:           3:           4:      1.0000:  FALSE
C...=...3...:      2.7800:         159:           2:           0:           0:      1.0000:  FALSE
C...=...C...:      0.9531:         160:           6:           2:           7:      0.0073:  TRUE
C...C...#...:      0.4957:         161:           0:           1:           2:      1.0000:  FALSE
C...C...(...:     -0.4103:         162:          37:          44:          41:      0.0017:  TRUE
C...C.......:      0.4916:         163:          46:          53:          45:      0.0015:  TRUE
C...C...1...:      0.0770:         164:           6:           7:           2:      0.0078:  TRUE
C...C...2...:     -0.0840:         165:           3:           6:           3:      0.0061:  TRUE
C...C...3...:     -0.0774:         166:           2:           1:           1:      1.0000:  FALSE
C...C...=...:     -0.3870:         167:           4:           6:           4:      0.0036:  TRUE
C...C...C...:      0.3319:         168:          12:          16:           7:      0.0061:  TRUE
C...Cl..(...:      0.2229:         169:           0:           2:           0:      1.0000:  FALSE
C...N...(...:      0.9659:         170:          14:          19:          20:      0.0026:  TRUE
C...N...1...:      1.9197:         171:           4:           2:           1:      0.0092:  TRUE
C...N...2...:      0.3593:         172:           1:           0:           0:      1.0000:  FALSE
C...N...3...:      0.4135:         173:           1:           0:           0:      1.0000:  FALSE
C...N...=...:      0.2531:         174:           0:           1:           0:      1.0000:  FALSE
C...N...C...:      0.3276:         175:           0:           1:           0:      1.0000:  FALSE
C...O...(...:     -0.1676:         176:          30:          41:          45:      0.0030:  TRUE
C...O...1...:      0.1963:         177:           4:           0:           0:      1.0000:  TRUE
C...O...2...:      0.5573:         178:           3:           1:           0:      1.0000:  TRUE
C...O...C...:      2.0752:         179:           6:           4:           2:      0.0072:  TRUE
C...S...(...:     -0.0213:         180:          15:          11:           8:      0.0044:  TRUE
C...S...1...:      0.0022:         181:           0:           0:           2:      1.0000:  FALSE
C...S...2...:     -1.2582:         182:           2:           0:           0:      1.0000:  FALSE
C...S...C...:      0.0433:         183:           0:           1:           3:      1.0000:  FALSE
C...\...(...:      0.4966:         184:           1:           1:           6:      1.0000:  FALSE
C...\...C...:      1.0366:         185:           2:           1:           1:      1.0000:  FALSE
C...c...1...:     -1.4118:         186:           9:           7:           6:      0.0028:  TRUE
C...c...2...:     -0.0783:         187:           2:           1:           2:      1.0000:  FALSE
C...c...3...:      0.7152:         188:           2:           0:           0:      1.0000:  FALSE
C...n...1...:      1.6427:         189:           2:           1:           4:      1.0000:  FALSE
C...n...2...:      0.3897:         190:           0:           1:           0:      1.0000:  FALSE
C...n...3...:      0.4317:         191:           0:           1:           0:      1.0000:  FALSE
F...(...(...:     -0.4915:         192:           6:           5:           3:      0.0046:  TRUE
F...(.......:     -0.3004:         193:           8:           9:           5:      0.0044:  TRUE
F...(...C...:      0.0724:         194:           6:           4:           3:      0.0049:  TRUE
F...(...F...:     -1.5239:         195:           4:           2:           2:      0.0053:  TRUE
F...........:      0.2704:         196:          10:           9:           6:      0.0034:  TRUE
F...2.......:      0.1190:         197:           0:           1:           2:      1.0000:  FALSE
F...C...(...:      0.2628:         198:           1:           2:           1:      1.0000:  FALSE
F...C.......:      0.0382:         199:           1:           2:           1:      1.0000:  FALSE
F...c...1...:      0.8828:         200:           2:           0:           0:      1.0000:  FALSE
F...c...3...:      0.3826:         201:           1:           0:           0:      1.0000:  FALSE
Br..(.......:      0.4689:         202:           0:           2:           0:      1.0000:  FALSE
Br..........:      0.0298:         203:           1:           5:           2:      1.0000:  FALSE
Br..1.......:      0.2055:         204:           1:           1:           0:      1.0000:  FALSE
Br..2.......:      0.1780:         205:           0:           0:           1:      1.0000:  FALSE
Br..C.......:      0.3311:         206:           0:           1:           0:      1.0000:  FALSE
Br..C...2...:      0.3863:         207:           0:           1:           0:      1.0000:  FALSE
Br..\...C...:      0.3573:         208:           0:           0:           1:      1.0000:  FALSE
Br..c...1...:      0.3336:         209:           0:           1:           0:      1.0000:  FALSE
I...(.......:      0.3727:         210:           0:           1:           0:      1.0000:  FALSE
I...........:      0.4766:         211:           1:           1:           0:      1.0000:  FALSE
I...2.......:      0.0408:         212:           1:           0:           0:      1.0000:  FALSE
Cl..(...(...:      0.3020:         213:           7:           8:           5:      0.0036:  TRUE
Cl..(.......:      0.3068:         214:          34:          33:          36:      0.0006:  TRUE
Cl..(...1...:      1.1148:         215:           4:           1:           5:      0.0088:  TRUE
Cl..(...2...:     -0.1572:         216:           2:           2:           6:      1.0000:  FALSE
Cl..(...3...:      0.5083:         217:           2:           2:           6:      1.0000:  FALSE
Cl..(...4...:      0.0413:         218:           1:           0:           2:      1.0000:  FALSE
Cl..(...5...:      0.3211:         219:           0:           0:           1:      1.0000:  FALSE
Cl..(...=...:      0.4511:         220:           3:           0:           2:      0.0130:  TRUE
Cl..(...C...:     -0.0713:         221:          10:          13:          11:      0.0024:  TRUE
Cl..(...F...:      0.4927:         222:           1:           1:           0:      1.0000:  FALSE
Cl..(...Cl..:      0.5625:         223:           3:           8:           6:      0.0070:  TRUE
Cl..........:      0.0176:         224:          47:          39:          48:      0.0013:  TRUE
Cl../...(...:      0.0872:         225:           0:           0:           2:      1.0000:  FALSE
Cl../.......:      0.2661:         226:           0:           0:           2:      1.0000:  FALSE
Cl../...C...:      0.4242:         227:           0:           0:           1:      1.0000:  FALSE
Cl..1...(...:      2.5920:         228:           3:           1:           0:      1.0000:  TRUE
Cl..1.......:      0.7826:         229:          16:          11:          10:      0.0034:  TRUE
Cl..1...C...:      0.1412:         230:           0:           0:           1:      1.0000:  FALSE
Cl..2.......:      0.3817:         231:           2:           0:           3:      1.0000:  FALSE
Cl..3.......:      0.4620:         232:           0:           1:           0:      1.0000:  FALSE
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Cl..5...3...:      0.2079:         234:           0:           0:           1:      1.0000:  FALSE
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c...3...c...:      1.0724:         474:           8:           4:           4:      0.0053:  TRUE
c...4.......:      0.3612:         475:           2:           1:           0:      1.0000:  FALSE
c...4...N...:      0.3190:         476:           0:           1:           0:      1.0000:  FALSE
c...4...c...:      0.0612:         477:           1:           0:           0:      1.0000:  FALSE
c...C...#...:      0.2311:         478:           1:           1:           0:      1.0000:  FALSE
c...C...(...:      0.6778:         479:           2:           1:           3:      1.0000:  FALSE
c...C.......:     -0.5672:         480:          13:           8:           7:      0.0045:  TRUE
c...C...C...:      3.7777:         481:           2:           1:           0:      1.0000:  FALSE
c...C...N...:      0.2931:         482:           0:           1:           0:      1.0000:  FALSE
c...C...O...:      0.3421:         483:           0:           0:           2:      1.0000:  FALSE
c...C...S...:      0.3576:         484:           1:           0:           2:      1.0000:  FALSE
c...F.......:     -0.8792:         485:           3:           0:           0:      1.0000:  TRUE
c...Br......:      0.2850:         486:           0:           1:           0:      1.0000:  FALSE
c...Cl......:      0.2801:         487:          19:          17:          23:      0.0020:  TRUE
c...N...(...:      0.8246:         488:           4:           1:           0:      1.0000:  TRUE
c...N.......:      0.7078:         489:           7:           2:           3:      0.0088:  TRUE
c...N...1...:      0.1990:         490:           1:           0:           0:      1.0000:  FALSE
c...N...=...:      0.1945:         491:           0:           1:           1:      1.0000:  FALSE
c...O...(...:     -1.7483:         492:          11:           8:          11:      0.0020:  TRUE
c...O.......:      0.4845:         493:          16:          16:          18:      0.0010:  TRUE
c...O...2...:     -0.8120:         494:           2:           0:           2:      1.0000:  FALSE
c...O...C...:      0.1953:         495:           1:           9:           5:      1.0000:  FALSE
c...S...(...:      0.0210:         496:           0:           1:           0:      1.0000:  FALSE
c...S.......:      0.0053:         497:           1:           4:           3:      1.0000:  FALSE
c...S...C...:      0.0470:         498:           1:           3:           3:      1.0000:  FALSE
c...c...(...:      0.0120:         499:          50:          50:          45:      0.0010:  TRUE
c...c.......:      0.4691:         500:          67:          64:          56:      0.0012:  TRUE
c...c...1...:      0.3855:         501:          50:          53:          48:      0.0010:  TRUE
c...c...2...:      0.5711:         502:          36:          30:          23:      0.0031:  TRUE
c...c...3...:      0.1035:         503:           8:           4:           4:      0.0053:  TRUE
c...c...4...:      0.3403:         504:           1:           0:           0:      1.0000:  FALSE
c...c...c...:     -0.1580:         505:          48:          48:          47:      0.0004:  TRUE
c...n...(...:      1.8858:         506:           4:           6:          12:      0.0082:  TRUE
c...n...1...:     -0.4618:         507:           7:          10:          14:      0.0051:  TRUE
c...n...2...:      0.3973:         508:           2:           3:           6:      1.0000:  FALSE
c...n...3...:      0.3253:         509:           0:           2:           1:      1.0000:  FALSE
c...n...4...:      0.4441:         510:           1:           0:           0:      1.0000:  FALSE
c...n...c...:      0.1307:         511:           9:           6:           9:      0.0026:  TRUE
c...o...(...:      0.2246:         512:           0:           0:           1:      1.0000:  FALSE
c...o...2...:      0.1829:         513:           0:           1:           0:      1.0000:  FALSE
c...s...c...:      0.2367:         514:           1:           0:           0:      1.0000:  FALSE
[xyx10].....:     -2.6963:         515:           2:           1:           0:      1.0000:  FALSE
[xyx11].....:      0.0583:         516:           0:           0:           2:      1.0000:  FALSE
[xyx12].....:      0.1467:         517:           0:           0:           1:      1.0000:  FALSE
[xyx0]......:     -0.5550:         518:           7:           5:           5:      0.0024:  TRUE
[xyx1]......:      0.6830:         519:          16:          16:          11:      0.0029:  TRUE
[xyx2]......:      0.7871:         520:          17:          15:          15:      0.0008:  TRUE
[xyx3]......:     -0.3259:         521:          16:          18:          17:      0.0013:  TRUE
[xyx4]......:     -0.0231:         522:           5:          14:          10:      0.0073:  TRUE
[xyx5]......:      1.1317:         523:          10:           9:          14:      0.0032:  TRUE
[xyx6]......:     -0.0956:         524:          12:           3:           7:      0.0087:  TRUE
[xyx7]......:      1.1276:         525:           5:           4:           3:      0.0035:  TRUE
[xyx8]......:     -1.4433:         526:           2:           1:           3:      1.0000:  FALSE
[xyx9]......:      0.4242:         527:           0:           1:           2:      1.0000:  FALSE
[xyyx0].....:      0.3566:         528:          78:          80:          83:      0.0006:  TRUE
[xyyx1].....:      1.1899:         529:          12:           5:           7:      0.0061:  TRUE
[xyyx2].....:      0.3176:         530:           1:           2:           0:      1.0000:  FALSE
[xyyx3].....:      0.4016:         531:           1:           0:           0:      1.0000:  FALSE
[xyzyx0]....:      0.6062:         532:          70:          72:          68:      0.0007:  TRUE
[xyzyx1]....:      0.7526:         533:          20:          12:          15:      0.0034:  TRUE
[xyzyx2]....:      2.7146:         534:           2:           2:           5:      1.0000:  FALSE
[xyzyx3]....:      0.2353:         535:           0:           0:           2:      1.0000:  FALSE
[xyzyx4]....:      0.0328:         536:           0:           1:           0:      1.0000:  FALSE
n...(.......:     -0.2009:         537:           9:           9:          16:      0.0047:  TRUE
n...(...1...:      0.2777:         538:           1:           1:           3:      1.0000:  FALSE
n...(...3...:      0.0710:         539:           1:           0:           0:      1.0000:  FALSE
n...(...C...:     -0.2647:         540:           7:           7:          11:      0.0037:  TRUE
n...(...Cl..:      0.0775:         541:           2:           0:           4:      1.0000:  FALSE
n...(...c...:     -0.6986:         542:           2:           1:           1:      1.0000:  FALSE
n...(...n...:      0.3900:         543:           0:           1:           0:      1.0000:  FALSE
n...........:      0.0323:         544:          17:          19:          22:      0.0021:  TRUE
n...1...(...:      1.0135:         545:           4:           3:           5:      0.0035:  TRUE
n...1.......:      0.1725:         546:          10:          13:          14:      0.0025:  TRUE
n...1...C...:      0.2662:         547:           1:           0:           0:      1.0000:  FALSE
n...1...c...:     -0.1179:         548:           5:          10:          14:      0.0070:  TRUE
n...1...n...:      0.2799:         549:           1:           1:           0:      1.0000:  FALSE
n...2...(...:      0.2507:         550:           1:           0:           3:      1.0000:  FALSE
n...2.......:     -0.1654:         551:           5:           4:           6:      0.0028:  TRUE
n...2...c...:      0.8768:         552:           4:           3:           6:      0.0050:  TRUE
n...2...n...:      0.2183:         553:           1:           1:           0:      1.0000:  FALSE
n...3.......:      0.0734:         554:           1:           2:           1:      1.0000:  FALSE
n...3...c...:      0.4882:         555:           1:           1:           1:      1.0000:  FALSE
n...3...n...:      0.4696:         556:           0:           1:           0:      1.0000:  FALSE
n...4.......:      0.2878:         557:           1:           0:           0:      1.0000:  FALSE
n...4...c...:      0.3441:         558:           1:           0:           0:      1.0000:  FALSE
n...C...(...:      0.2530:         559:           2:           3:           4:      1.0000:  FALSE
n...C.......:      2.1340:         560:           2:           3:           4:      1.0000:  FALSE
n...c...(...:      0.7982:         561:           6:           8:          11:      0.0046:  TRUE
n...c.......:      0.1226:         562:          16:          19:          22:      0.0025:  TRUE
n...c...1...:      0.1289:         563:           5:           4:           5:      0.0014:  TRUE
n...c...2...:      1.5851:         564:           5:           6:           5:      0.0018:  TRUE
n...c...3...:      0.3197:         565:           1:           2:           0:      1.0000:  FALSE
n...c...4...:      0.0279:         566:           1:           0:           0:      1.0000:  FALSE
n...c...c...:     -0.5415:         567:           4:           1:           1:      0.0108:  TRUE
n...c...n...:      2.2244:         568:           5:           5:           9:      0.0048:  TRUE
n...n...(...:      0.0585:         569:           1:           0:           0:      1.0000:  FALSE
n...n.......:      0.0968:         570:           1:           0:           0:      1.0000:  FALSE
n...n...3...:      0.3974:         571:           1:           0:           0:      1.0000:  FALSE
n...s...(...:      0.3401:         572:           0:           1:           0:      1.0000:  FALSE
o...(.......:      0.0796:         573:           0:           0:           1:      1.0000:  FALSE
o...(...1...:      0.4823:         574:           0:           0:           1:      1.0000:  FALSE
o...........:      0.3243:         575:           0:           1:           1:      1.0000:  FALSE
o...2.......:      0.0959:         576:           0:           1:           0:      1.0000:  FALSE
o...c.......:      0.4803:         577:           0:           1:           1:      1.0000:  FALSE
o...c...2...:      0.0060:         578:           0:           0:           1:      1.0000:  FALSE
o...c...c...:      0.4683:         579:           0:           1:           0:      1.0000:  FALSE
s...(.......:      0.2444:         580:           0:           1:           0:      1.0000:  FALSE
s...(...C...:      0.1908:         581:           0:           1:           0:      1.0000:  FALSE
s...........:      0.2028:         582:           1:           3:           0:      1.0000:  FALSE
s...1.......:      0.3252:         583:           0:           1:           0:      1.0000:  FALSE
s...2.......:      0.4054:         584:           0:           2:           0:      1.0000:  FALSE
s...2...c...:      0.2904:         585:           0:           1:           0:      1.0000:  FALSE
s...3.......:      0.2671:         586:           0:           1:           0:      1.0000:  FALSE
s...3...c...:      0.1622:         587:           0:           1:           0:      1.0000:  FALSE
s...c...(...:      0.0627:         588:           1:           0:           0:      1.0000:  FALSE
s...c.......:      0.2682:         589:           1:           0:           0:      1.0000:  FALSE
s...c...1...:      0.4618:         590:           1:           0:           0:      1.0000:  FALSE
s...n.......:      0.2557:         591:           0:           1:           0:      1.0000:  FALSE
s...n...1...:      0.0845:         592:           0:           1:           0:      1.0000:  FALSE
Threshold=2 Number of SMILES Attributes(SA)=592 Number of active SA=227

* List of attributes which are absent in invisible training set and not blocked:
   1 (...C...#...
   2 (...N...#...
   3 2...(...(...
   4 C...O...1...
   5 Cl..(...=...
   6 N...(...(...
   7 \...Cl......
   8 c...F.......

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

* List of attributes which are absent in invisible training and calibration sets and not blocked:
   1 C...O...1...
   2 c...F.......
