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=151 NactSFk=151

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 
#...........:     -1.4936:           1:           6:           3:           3:      0.0053:  TRUE
(...(...(...:     -1.0199:           2:           6:           6:           5:      0.0016:  TRUE
(...(.......:      0.1812:           3:          54:          47:          59:      0.0014:  TRUE
(...........:     -0.0531:           4:          90:          85:          90:      0.0002:  TRUE
(...1...(...:      0.1475:           5:           1:           0:           4:      1.0000:  FALSE
(...2...(...:      0.2414:           6:           2:           0:           2:      1.0000:  FALSE
(...3...(...:      0.4599:           7:           1:           2:           7:      1.0000:  FALSE
(...4...(...:      0.2393:           8:           1:           0:           1:      1.0000:  FALSE
(...5...(...:      0.4145:           9:           0:           0:           1:      1.0000:  FALSE
(...C...#...:     -1.9792:          10:           5:           0:           2:      1.0000:  FALSE
(...C...(...:      0.0335:          11:          45:          46:          56:      0.0018:  TRUE
(...F...(...:     -0.4559:          12:           8:           8:           5:      0.0035:  TRUE
(...Br..(...:      0.0309:          13:           0:           2:           0:      1.0000:  FALSE
(...I...(...:      0.0382:          14:           0:           1:           0:      1.0000:  FALSE
(...Cl..(...:      0.1141:          15:          31:          30:          33:      0.0006:  TRUE
(...N...#...:     -1.5538:          16:           5:           0:           1:      1.0000:  FALSE
(...N...(...:      0.5315:          17:          12:          14:          12:      0.0016:  TRUE
(...O...(...:      0.3151:          18:           3:           1:           1:      1.0000:  FALSE
(...P...(...:      0.3630:          19:           0:           1:           0:      1.0000:  FALSE
(...S...(...:      0.0586:          20:           1:           2:           0:      1.0000:  FALSE
(...c...(...:      0.7367:          21:          12:          13:          10:      0.0022:  TRUE
(...n...(...:      0.1920:          22:           0:           1:           0:      1.0000:  FALSE
/...(.......:      0.0284:          23:           2:           2:           8:      1.0000:  FALSE
/...........:      0.1469:          24:           4:           3:          11:      1.0000:  FALSE
/...3...(...:      0.0674:          25:           1:           0:           1:      1.0000:  FALSE
/...C...(...:      0.1261:          26:           2:           0:           5:      1.0000:  FALSE
/...Cl..(...:      0.3279:          27:           0:           0:           2:      1.0000:  FALSE
/...N...(...:      0.3086:          28:           0:           1:           0:      1.0000:  FALSE
/...P...(...:      0.1603:          29:           0:           1:           0:      1.0000:  FALSE
1...(...(...:      0.8863:          30:           5:           6:           9:      1.0000:  FALSE
1...(.......:      1.0663:          31:          31:          31:          33:      0.0006:  TRUE
1...(.../...:      0.4690:          32:           0:           0:           1:      1.0000:  FALSE
1...........:      0.2024:          33:          84:          78:          78:      0.0004:  TRUE
1...2...(...:      0.2326:          34:           0:           1:           3:      1.0000:  FALSE
1...C...(...:      1.1036:          35:           8:          11:          10:      0.0027:  TRUE
1...Cl..(...:      0.6693:          36:           8:           3:           6:      0.0062:  TRUE
1...N...(...:     -0.3810:          37:           8:           3:           1:      0.0126:  TRUE
1...O...(...:      0.4562:          38:           0:           1:           0:      1.0000:  FALSE
1...S...(...:      0.2615:          39:           2:           3:           0:      1.0000:  FALSE
1...c...(...:      0.7166:          40:          27:          28:          20:      0.0027:  TRUE
1...c.../...:      0.4335:          41:           0:           1:           1:      1.0000:  FALSE
1...n...(...:      0.1312:          42:           5:           7:          10:      1.0000:  FALSE
2...(...(...:      0.3384:          43:           5:           0:           1:      1.0000:  FALSE
2...(.......:     -1.2511:          44:          17:          13:          16:      0.0015:  TRUE
2...(...1...:      0.3653:          45:           1:           0:           0:      1.0000:  FALSE
2...........:      0.7141:          46:          48:          44:          38:      0.0015:  TRUE
2.../.......:      0.2853:          47:           0:           0:           1:      1.0000:  FALSE
2...1...(...:      0.2185:          48:           0:           0:           3:      1.0000:  FALSE
2...1.......:      0.4239:          49:           3:           1:           5:      1.0000:  FALSE
2...3...(...:      0.0157:          50:           1:           0:           0:      1.0000:  FALSE
2...C...#...:      0.4947:          51:           0:           1:           0:      1.0000:  FALSE
2...C...(...:      0.3395:          52:           5:           6:           2:      1.0000:  FALSE
2...C...1...:      0.1914:          53:           4:           2:           1:      1.0000:  FALSE
2...F...(...:      0.1144:          54:           0:           1:           1:      1.0000:  FALSE
2...N...(...:      0.1344:          55:           1:           4:           2:      1.0000:  FALSE
2...O...(...:      0.4144:          56:           0:           1:           0:      1.0000:  FALSE
2...c...(...:      0.2705:          57:          19:          19:          10:      0.0045:  TRUE
2...c...1...:      0.2021:          58:           4:           3:           1:      1.0000:  FALSE
2...n...(...:      0.0541:          59:           2:           1:           5:      1.0000:  FALSE
2...n...1...:      0.3294:          60:           2:           1:           0:      1.0000:  FALSE
2...s...1...:      0.0043:          61:           0:           1:           0:      1.0000:  FALSE
3...(.......:      0.9473:          62:           5:           4:           9:      1.0000:  FALSE
3...(.../...:      0.3095:          63:           0:           0:           1:      1.0000:  FALSE
3...(...1...:      0.2197:          64:           1:           1:           0:      1.0000:  FALSE
3...(...2...:      0.1266:          65:           0:           0:           1:      1.0000:  FALSE
3...........:     -0.2492:          66:          14:           9:          14:      0.0028:  TRUE
3.../.......:      0.4979:          67:           1:           0:           1:      1.0000:  FALSE
3...1...(...:      0.2501:          68:           0:           0:           1:      1.0000:  FALSE
3...1.......:      0.2325:          69:           0:           0:           1:      1.0000:  FALSE
3...2...(...:      0.1086:          70:           0:           0:           1:      1.0000:  FALSE
3...2.......:      0.1930:          71:           1:           0:           3:      1.0000:  FALSE
3...C...(...:      0.1309:          72:           2:           3:           7:      1.0000:  FALSE
3...C.../...:      0.1182:          73:           1:           0:           0:      1.0000:  FALSE
3...C...2...:      0.1105:          74:           0:           1:           0:      1.0000:  FALSE
3...N...(...:      0.0677:          75:           0:           2:           0:      1.0000:  FALSE
3...O...(...:      0.3967:          76:           0:           1:           0:      1.0000:  FALSE
3...c...(...:     -0.9568:          77:           5:           2:           3:      1.0000:  FALSE
3...c...1...:      0.4253:          78:           2:           1:           0:      1.0000:  FALSE
3...s...2...:      0.4644:          79:           0:           1:           0:      1.0000:  FALSE
4...(.......:      0.2766:          80:           1:           1:           2:      1.0000:  FALSE
4...........:      0.0008:          81:           4:           2:           2:      1.0000:  FALSE
4...2...(...:      0.1769:          82:           0:           0:           1:      1.0000:  FALSE
4...2.......:      0.2158:          83:           1:           0:           1:      1.0000:  FALSE
4...2...3...:      0.2851:          84:           1:           0:           0:      1.0000:  FALSE
4...C...(...:      0.2936:          85:           1:           1:           1:      1.0000:  FALSE
4...C...3...:      0.3683:          86:           1:           0:           0:      1.0000:  FALSE
4...N...(...:      0.2244:          87:           0:           1:           0:      1.0000:  FALSE
4...O...(...:      0.4476:          88:           0:           1:           0:      1.0000:  FALSE
4...O...4...:      0.3534:          89:           0:           0:           1:      1.0000:  FALSE
4...c...(...:      0.4747:          90:           1:           0:           0:      1.0000:  FALSE
4...c...2...:      0.2161:          91:           0:           1:           0:      1.0000:  FALSE
4...n...(...:      0.3496:          92:           1:           0:           0:      1.0000:  FALSE
5...(.......:      0.4779:          93:           0:           0:           1:      1.0000:  FALSE
5...........:      0.0109:          94:           1:           0:           1:      1.0000:  FALSE
5...3.......:      0.3438:          95:           1:           0:           1:      1.0000:  FALSE
5...3...1...:      0.4992:          96:           0:           0:           1:      1.0000:  FALSE
5...4.......:      0.2216:          97:           1:           0:           0:      1.0000:  FALSE
5...O...4...:      0.1355:          98:           1:           0:           0:      1.0000:  FALSE
=...(...(...:     -1.0255:          99:          11:          11:           7:      0.0034:  TRUE
=...(.......:     -0.1315:         100:          55:          56:          58:      0.0006:  TRUE
=...(...1...:      0.0049:         101:           1:           0:           0:      1.0000:  FALSE
=...........:      0.0745:         102:          68:          64:          68:      0.0002:  TRUE
=...1...(...:      0.1069:         103:           0:           0:           1:      1.0000:  FALSE
=...1.......:      1.0609:         104:           7:           4:           3:      0.0061:  TRUE
=...2.......:      0.1825:         105:           3:           6:           6:      1.0000:  FALSE
=...3.......:      0.3400:         106:           2:           1:           0:      1.0000:  FALSE
=...C...(...:      0.7480:         107:          17:          13:          18:      0.0021:  TRUE
=...C.../...:      0.2641:         108:           3:           1:           7:      1.0000:  FALSE
=...C...1...:      2.5210:         109:           6:           3:           3:      0.0053:  TRUE
=...C...2...:      0.0514:         110:           3:           1:           3:      1.0000:  FALSE
=...C...4...:      0.2776:         111:           0:           1:           0:      1.0000:  FALSE
=...N...(...:      0.4691:         112:           0:           0:           1:      1.0000:  FALSE
=...N.../...:      0.1385:         113:           1:           3:           0:      1.0000:  FALSE
=...N...1...:      0.1997:         114:           0:           1:           1:      1.0000:  FALSE
=...N...2...:      0.3838:         115:           0:           1:           1:      1.0000:  FALSE
=...N...3...:      0.3575:         116:           1:           0:           0:      1.0000:  FALSE
=...O...(...:      0.1909:         117:          41:          41:          40:      0.0004:  TRUE
=...P...(...:      0.1903:         118:           4:           3:           6:      1.0000:  FALSE
=...S...(...:      1.3544:         119:          14:          19:          18:      0.0026:  TRUE
C...#.......:      0.5595:         120:           6:           3:           3:      0.0053:  TRUE
C...#...C...:      0.3972:         121:           0:           1:           2:      1.0000:  FALSE
C...(...(...:      0.2623:         122:          17:          12:          20:      0.0034:  TRUE
C...(.......:      0.1775:         123:          76:          75:          88:      0.0013:  TRUE
C...(.../...:      0.1105:         124:           1:           2:           6:      1.0000:  FALSE
C...(...1...:     -0.8493:         125:           7:           9:           6:      0.0033:  TRUE
C...(...2...:     -0.5782:         126:           5:           8:           6:      1.0000:  FALSE
C...(...3...:      0.2061:         127:           2:           1:           3:      1.0000:  FALSE
C...(...4...:      0.3115:         128:           0:           1:           0:      1.0000:  FALSE
C...(...=...:      0.4643:         129:          30:          29:          37:      0.0018:  TRUE
C...(...C...:     -0.4552:         130:          37:          37:          51:      0.0026:  TRUE
C...........:      0.2096:         131:          77:          80:          88:      0.0011:  TRUE
C.../...(...:      0.4268:         132:           1:           1:           5:      1.0000:  FALSE
C.../.......:      0.2270:         133:           4:           1:          10:      1.0000:  FALSE
C.../...2...:      0.0134:         134:           0:           0:           1:      1.0000:  FALSE
C.../...3...:      0.2340:         135:           1:           0:           1:      1.0000:  FALSE
C.../...C...:      0.2358:         136:           2:           0:           2:      1.0000:  FALSE
C...1...(...:      0.4807:         137:           3:           2:           5:      1.0000:  FALSE
C...1.......:     -0.9085:         138:          22:          16:          17:      0.0020:  TRUE
C...1...2...:      0.4490:         139:           2:           1:           0:      1.0000:  FALSE
C...1...=...:     -0.3726:         140:           7:           4:           3:      0.0061:  TRUE
C...1...C...:      0.4143:         141:           3:           6:           4:      1.0000:  FALSE
C...2...(...:      0.3826:         142:           3:           3:           0:      1.0000:  FALSE
C...2.......:     -0.1873:         143:          14:          17:          12:      0.0029:  TRUE
C...2...=...:      0.4313:         144:           3:           6:           6:      1.0000:  FALSE
C...2...C...:      0.4902:         145:           4:           3:           2:      1.0000:  FALSE
C...3...(...:      0.4370:         146:           2:           2:           7:      1.0000:  FALSE
C...3.......:     -1.3329:         147:           6:           4:           7:      0.0037:  TRUE
C...3...5...:      0.3811:         148:           1:           0:           0:      1.0000:  FALSE
C...3...=...:      0.0161:         149:           2:           1:           0:      1.0000:  FALSE
C...3...C...:      0.2482:         150:           2:           0:           0:      1.0000:  FALSE
C...4...(...:      0.3450:         151:           1:           1:           1:      1.0000:  FALSE
C...4.......:      0.3149:         152:           2:           2:           1:      1.0000:  FALSE
C...4...2...:      0.4771:         153:           1:           0:           0:      1.0000:  FALSE
C...4...C...:      0.0285:         154:           0:           1:           0:      1.0000:  FALSE
C...=...(...:      0.3653:         155:           4:           1:          12:      1.0000:  FALSE
C...=.......:     -0.1637:         156:          24:          17:          28:      0.0034:  TRUE
C...=...1...:      0.3170:         157:           4:           2:           2:      1.0000:  FALSE
C...=...2...:      0.4384:         158:           1:           3:           4:      1.0000:  FALSE
C...=...3...:      0.2066:         159:           2:           0:           0:      1.0000:  FALSE
C...=...C...:     -1.0126:         160:           6:           2:           7:      0.0073:  TRUE
C...C...#...:      0.2479:         161:           0:           1:           2:      1.0000:  FALSE
C...C...(...:     -0.1967:         162:          37:          44:          41:      0.0017:  TRUE
C...C.......:      0.3587:         163:          46:          53:          45:      0.0015:  TRUE
C...C...1...:      1.3422:         164:           6:           7:           2:      0.0078:  TRUE
C...C...2...:      0.2294:         165:           3:           6:           3:      1.0000:  FALSE
C...C...3...:      0.1885:         166:           2:           1:           1:      1.0000:  FALSE
C...C...=...:      0.0187:         167:           4:           6:           4:      1.0000:  FALSE
C...C...C...:      0.3185:         168:          12:          16:           7:      0.0061:  TRUE
C...Cl..(...:      0.0077:         169:           0:           2:           0:      1.0000:  FALSE
C...N...(...:      0.4650:         170:          14:          19:          20:      0.0026:  TRUE
C...N...1...:      0.0392:         171:           4:           2:           1:      1.0000:  FALSE
C...N...2...:      0.3831:         172:           1:           0:           0:      1.0000:  FALSE
C...N...3...:      0.3837:         173:           1:           0:           0:      1.0000:  FALSE
C...N...=...:      0.3159:         174:           0:           1:           0:      1.0000:  FALSE
C...N...C...:      0.4922:         175:           0:           1:           0:      1.0000:  FALSE
C...O...(...:     -0.1681:         176:          30:          41:          45:      0.0030:  TRUE
C...O...1...:      0.1471:         177:           4:           0:           0:      1.0000:  FALSE
C...O...2...:      0.0199:         178:           3:           1:           0:      1.0000:  FALSE
C...O...C...:      1.0130:         179:           6:           4:           2:      0.0072:  TRUE
C...S...(...:      0.1879:         180:          15:          11:           8:      0.0044:  TRUE
C...S...1...:      0.0157:         181:           0:           0:           2:      1.0000:  FALSE
C...S...2...:      0.2563:         182:           2:           0:           0:      1.0000:  FALSE
C...S...C...:      0.1126:         183:           0:           1:           3:      1.0000:  FALSE
C...\...(...:      0.1625:         184:           1:           1:           6:      1.0000:  FALSE
C...\...C...:      0.2221:         185:           2:           1:           1:      1.0000:  FALSE
C...c...1...:     -0.6788:         186:           9:           7:           6:      0.0028:  TRUE
C...c...2...:      0.4672:         187:           2:           1:           2:      1.0000:  FALSE
C...c...3...:      0.2977:         188:           2:           0:           0:      1.0000:  FALSE
C...n...1...:      0.4387:         189:           2:           1:           4:      1.0000:  FALSE
C...n...2...:      0.0844:         190:           0:           1:           0:      1.0000:  FALSE
C...n...3...:      0.0136:         191:           0:           1:           0:      1.0000:  FALSE
F...(...(...:     -0.1176:         192:           6:           5:           3:      0.0046:  TRUE
F...(.......:     -0.3104:         193:           8:           9:           5:      0.0044:  TRUE
F...(...C...:      1.7628:         194:           6:           4:           3:      0.0049:  TRUE
F...(...F...:      0.2969:         195:           4:           2:           2:      1.0000:  FALSE
F...........:     -0.6726:         196:          10:           9:           6:      0.0034:  TRUE
F...2.......:      0.3629:         197:           0:           1:           2:      1.0000:  FALSE
F...C...(...:      0.1863:         198:           1:           2:           1:      1.0000:  FALSE
F...C.......:      0.4746:         199:           1:           2:           1:      1.0000:  FALSE
F...c...1...:      0.4042:         200:           2:           0:           0:      1.0000:  FALSE
F...c...3...:      0.1007:         201:           1:           0:           0:      1.0000:  FALSE
Br..(.......:      0.1114:         202:           0:           2:           0:      1.0000:  FALSE
Br..........:      0.0406:         203:           1:           5:           2:      1.0000:  FALSE
Br..1.......:      0.2681:         204:           1:           1:           0:      1.0000:  FALSE
Br..2.......:      0.1917:         205:           0:           0:           1:      1.0000:  FALSE
Br..C.......:      0.2318:         206:           0:           1:           0:      1.0000:  FALSE
Br..C...2...:      0.2567:         207:           0:           1:           0:      1.0000:  FALSE
Br..\...C...:      0.3130:         208:           0:           0:           1:      1.0000:  FALSE
Br..c...1...:      0.4422:         209:           0:           1:           0:      1.0000:  FALSE
I...(.......:      0.3672:         210:           0:           1:           0:      1.0000:  FALSE
I...........:      0.4408:         211:           1:           1:           0:      1.0000:  FALSE
I...2.......:      0.3147:         212:           1:           0:           0:      1.0000:  FALSE
Cl..(...(...:      0.6366:         213:           7:           8:           5:      0.0036:  TRUE
Cl..(.......:      0.0240:         214:          34:          33:          36:      0.0006:  TRUE
Cl..(...1...:      0.0380:         215:           4:           1:           5:      1.0000:  FALSE
Cl..(...2...:      0.3577:         216:           2:           2:           6:      1.0000:  FALSE
Cl..(...3...:      0.3436:         217:           2:           2:           6:      1.0000:  FALSE
Cl..(...4...:      0.1640:         218:           1:           0:           2:      1.0000:  FALSE
Cl..(...5...:      0.4173:         219:           0:           0:           1:      1.0000:  FALSE
Cl..(...=...:      0.3789:         220:           3:           0:           2:      1.0000:  FALSE
Cl..(...C...:      0.5690:         221:          10:          13:          11:      0.0024:  TRUE
Cl..(...F...:      0.0867:         222:           1:           1:           0:      1.0000:  FALSE
Cl..(...Cl..:      0.0882:         223:           3:           8:           6:      1.0000:  FALSE
Cl..........:      0.3772:         224:          47:          39:          48:      0.0013:  TRUE
Cl../...(...:      0.2554:         225:           0:           0:           2:      1.0000:  FALSE
Cl../.......:      0.0929:         226:           0:           0:           2:      1.0000:  FALSE
Cl../...C...:      0.2388:         227:           0:           0:           1:      1.0000:  FALSE
Cl..1...(...:      0.3666:         228:           3:           1:           0:      1.0000:  FALSE
Cl..1.......:      1.7472:         229:          16:          11:          10:      0.0034:  TRUE
Cl..1...C...:      0.4237:         230:           0:           0:           1:      1.0000:  FALSE
Cl..2.......:      0.0532:         231:           2:           0:           3:      1.0000:  FALSE
Cl..3.......:      0.1513:         232:           0:           1:           0:      1.0000:  FALSE
Cl..5.......:      0.4316:         233:           0:           0:           1:      1.0000:  FALSE
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Cl..C...(...:      0.2112:         235:           2:           3:           1:      1.0000:  FALSE
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c...4...N...:      0.0980:         476:           0:           1:           0:      1.0000:  FALSE
c...4...c...:      0.3686:         477:           1:           0:           0:      1.0000:  FALSE
c...C...#...:      0.1969:         478:           1:           1:           0:      1.0000:  FALSE
c...C...(...:      0.3011:         479:           2:           1:           3:      1.0000:  FALSE
c...C.......:      0.5047:         480:          13:           8:           7:      0.0045:  TRUE
c...C...C...:      0.4288:         481:           2:           1:           0:      1.0000:  FALSE
c...C...N...:      0.1122:         482:           0:           1:           0:      1.0000:  FALSE
c...C...O...:      0.1666:         483:           0:           0:           2:      1.0000:  FALSE
c...C...S...:      0.3748:         484:           1:           0:           2:      1.0000:  FALSE
c...F.......:      0.2759:         485:           3:           0:           0:      1.0000:  FALSE
c...Br......:      0.4028:         486:           0:           1:           0:      1.0000:  FALSE
c...Cl......:      0.1867:         487:          19:          17:          23:      0.0020:  TRUE
c...N...(...:      0.1444:         488:           4:           1:           0:      1.0000:  FALSE
c...N.......:      1.0006:         489:           7:           2:           3:      0.0088:  TRUE
c...N...1...:      0.2365:         490:           1:           0:           0:      1.0000:  FALSE
c...N...=...:      0.4378:         491:           0:           1:           1:      1.0000:  FALSE
c...O...(...:     -1.1766:         492:          11:           8:          11:      0.0020:  TRUE
c...O.......:      0.6352:         493:          16:          16:          18:      0.0010:  TRUE
c...O...2...:      0.4428:         494:           2:           0:           2:      1.0000:  FALSE
c...O...C...:      0.0844:         495:           1:           9:           5:      1.0000:  FALSE
c...S...(...:      0.0231:         496:           0:           1:           0:      1.0000:  FALSE
c...S.......:      0.2210:         497:           1:           4:           3:      1.0000:  FALSE
c...S...C...:      0.2562:         498:           1:           3:           3:      1.0000:  FALSE
c...c...(...:      0.2921:         499:          50:          50:          45:      0.0010:  TRUE
c...c.......:      0.5658:         500:          67:          64:          56:      0.0012:  TRUE
c...c...1...:      0.1489:         501:          50:          53:          48:      0.0010:  TRUE
c...c...2...:     -0.0103:         502:          36:          30:          23:      0.0031:  TRUE
c...c...3...:      0.3345:         503:           8:           4:           4:      0.0053:  TRUE
c...c...4...:      0.3117:         504:           1:           0:           0:      1.0000:  FALSE
c...c...c...:     -0.2928:         505:          48:          48:          47:      0.0004:  TRUE
c...n...(...:      0.3393:         506:           4:           6:          12:      1.0000:  FALSE
c...n...1...:     -0.8700:         507:           7:          10:          14:      0.0051:  TRUE
c...n...2...:      0.1045:         508:           2:           3:           6:      1.0000:  FALSE
c...n...3...:      0.0938:         509:           0:           2:           1:      1.0000:  FALSE
c...n...4...:      0.0713:         510:           1:           0:           0:      1.0000:  FALSE
c...n...c...:      0.4438:         511:           9:           6:           9:      0.0026:  TRUE
c...o...(...:      0.4569:         512:           0:           0:           1:      1.0000:  FALSE
c...o...2...:      0.2020:         513:           0:           1:           0:      1.0000:  FALSE
c...s...c...:      0.0421:         514:           1:           0:           0:      1.0000:  FALSE
[xyx10].....:      0.0500:         515:           2:           1:           0:      1.0000:  FALSE
[xyx11].....:      0.4553:         516:           0:           0:           2:      1.0000:  FALSE
[xyx12].....:      0.3023:         517:           0:           0:           1:      1.0000:  FALSE
[xyx0]......:     -0.8641:         518:           7:           5:           5:      0.0024:  TRUE
[xyx1]......:     -0.1593:         519:          16:          16:          11:      0.0029:  TRUE
[xyx2]......:     -0.0039:         520:          17:          15:          15:      0.0008:  TRUE
[xyx3]......:     -0.6286:         521:          16:          18:          17:      0.0013:  TRUE
[xyx4]......:      1.1710:         522:           5:          14:          10:      1.0000:  FALSE
[xyx5]......:      0.6398:         523:          10:           9:          14:      0.0032:  TRUE
[xyx6]......:      0.2358:         524:          12:           3:           7:      0.0087:  TRUE
[xyx7]......:      0.1667:         525:           5:           4:           3:      1.0000:  FALSE
[xyx8]......:      0.3317:         526:           2:           1:           3:      1.0000:  FALSE
[xyx9]......:      0.4988:         527:           0:           1:           2:      1.0000:  FALSE
[xyyx0].....:      1.2689:         528:          78:          80:          83:      0.0006:  TRUE
[xyyx1].....:      1.7368:         529:          12:           5:           7:      0.0061:  TRUE
[xyyx2].....:      0.4329:         530:           1:           2:           0:      1.0000:  FALSE
[xyyx3].....:      0.1428:         531:           1:           0:           0:      1.0000:  FALSE
[xyzyx0]....:     -0.0657:         532:          70:          72:          68:      0.0007:  TRUE
[xyzyx1]....:      0.3293:         533:          20:          12:          15:      0.0034:  TRUE
[xyzyx2]....:      0.3249:         534:           2:           2:           5:      1.0000:  FALSE
[xyzyx3]....:      0.4031:         535:           0:           0:           2:      1.0000:  FALSE
[xyzyx4]....:      0.4654:         536:           0:           1:           0:      1.0000:  FALSE
n...(.......:      0.0914:         537:           9:           9:          16:      0.0047:  TRUE
n...(...1...:      0.0554:         538:           1:           1:           3:      1.0000:  FALSE
n...(...3...:      0.2701:         539:           1:           0:           0:      1.0000:  FALSE
n...(...C...:      0.2010:         540:           7:           7:          11:      0.0037:  TRUE
n...(...Cl..:      0.4390:         541:           2:           0:           4:      1.0000:  FALSE
n...(...c...:      0.1318:         542:           2:           1:           1:      1.0000:  FALSE
n...(...n...:      0.2105:         543:           0:           1:           0:      1.0000:  FALSE
n...........:     -0.0005:         544:          17:          19:          22:      0.0021:  TRUE
n...1...(...:      0.1933:         545:           4:           3:           5:      1.0000:  FALSE
n...1.......:     -0.3405:         546:          10:          13:          14:      0.0025:  TRUE
n...1...C...:      0.2770:         547:           1:           0:           0:      1.0000:  FALSE
n...1...c...:      2.2013:         548:           5:          10:          14:      1.0000:  FALSE
n...1...n...:      0.1603:         549:           1:           1:           0:      1.0000:  FALSE
n...2...(...:      0.1388:         550:           1:           0:           3:      1.0000:  FALSE
n...2.......:     -0.7708:         551:           5:           4:           6:      1.0000:  FALSE
n...2...c...:      0.0224:         552:           4:           3:           6:      1.0000:  FALSE
n...2...n...:      0.3172:         553:           1:           1:           0:      1.0000:  FALSE
n...3.......:      0.3065:         554:           1:           2:           1:      1.0000:  FALSE
n...3...c...:      0.2482:         555:           1:           1:           1:      1.0000:  FALSE
n...3...n...:      0.2806:         556:           0:           1:           0:      1.0000:  FALSE
n...4.......:      0.0397:         557:           1:           0:           0:      1.0000:  FALSE
n...4...c...:      0.0304:         558:           1:           0:           0:      1.0000:  FALSE
n...C...(...:      0.2854:         559:           2:           3:           4:      1.0000:  FALSE
n...C.......:      0.4134:         560:           2:           3:           4:      1.0000:  FALSE
n...c...(...:      0.8216:         561:           6:           8:          11:      0.0046:  TRUE
n...c.......:     -0.1838:         562:          16:          19:          22:      0.0025:  TRUE
n...c...1...:      1.8115:         563:           5:           4:           5:      1.0000:  FALSE
n...c...2...:      0.6130:         564:           5:           6:           5:      1.0000:  FALSE
n...c...3...:      0.1250:         565:           1:           2:           0:      1.0000:  FALSE
n...c...4...:      0.4722:         566:           1:           0:           0:      1.0000:  FALSE
n...c...c...:      0.4637:         567:           4:           1:           1:      1.0000:  FALSE
n...c...n...:      1.5822:         568:           5:           5:           9:      1.0000:  FALSE
n...n...(...:      0.1091:         569:           1:           0:           0:      1.0000:  FALSE
n...n.......:      0.2105:         570:           1:           0:           0:      1.0000:  FALSE
n...n...3...:      0.2932:         571:           1:           0:           0:      1.0000:  FALSE
n...s...(...:      0.3384:         572:           0:           1:           0:      1.0000:  FALSE
o...(.......:      0.4748:         573:           0:           0:           1:      1.0000:  FALSE
o...(...1...:      0.2365:         574:           0:           0:           1:      1.0000:  FALSE
o...........:      0.0936:         575:           0:           1:           1:      1.0000:  FALSE
o...2.......:      0.2095:         576:           0:           1:           0:      1.0000:  FALSE
o...c.......:      0.1772:         577:           0:           1:           1:      1.0000:  FALSE
o...c...2...:      0.2808:         578:           0:           0:           1:      1.0000:  FALSE
o...c...c...:      0.0990:         579:           0:           1:           0:      1.0000:  FALSE
s...(.......:      0.3199:         580:           0:           1:           0:      1.0000:  FALSE
s...(...C...:      0.2649:         581:           0:           1:           0:      1.0000:  FALSE
s...........:      0.0072:         582:           1:           3:           0:      1.0000:  FALSE
s...1.......:      0.3541:         583:           0:           1:           0:      1.0000:  FALSE
s...2.......:      0.2368:         584:           0:           2:           0:      1.0000:  FALSE
s...2...c...:      0.3488:         585:           0:           1:           0:      1.0000:  FALSE
s...3.......:      0.4020:         586:           0:           1:           0:      1.0000:  FALSE
s...3...c...:      0.0542:         587:           0:           1:           0:      1.0000:  FALSE
s...c...(...:      0.4502:         588:           1:           0:           0:      1.0000:  FALSE
s...c.......:      0.4207:         589:           1:           0:           0:      1.0000:  FALSE
s...c...1...:      0.0865:         590:           1:           0:           0:      1.0000:  FALSE
s...n.......:      0.2303:         591:           0:           1:           0:      1.0000:  FALSE
s...n...1...:      0.3571:         592:           0:           1:           0:      1.0000:  FALSE
Threshold=5 Number of SMILES Attributes(SA)=592 Number of active SA=151

* List of attributes which are absent in invisible training set and not blocked:
Empty

* List of attributes which are absent in calibration set and not blocked:
   1 S...(...=...
   2 c...1...N...

* List of attributes which are absent in invisible training and calibration sets and not blocked:
Empty
