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=135 NactSFk=135

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 
#...........:     -0.6830:           1:           6:           3:           3:      1.0000:  FALSE
(...(...(...:     -1.4249:           2:           6:           6:           5:      1.0000:  FALSE
(...(.......:      0.2164:           3:          54:          47:          59:      0.0014:  TRUE
(...........:     -0.1916:           4:          90:          85:          90:      0.0002:  TRUE
(...1...(...:      0.1139:           5:           1:           0:           4:      1.0000:  FALSE
(...2...(...:      0.2898:           6:           2:           0:           2:      1.0000:  FALSE
(...3...(...:      0.4459:           7:           1:           2:           7:      1.0000:  FALSE
(...4...(...:      0.4246:           8:           1:           0:           1:      1.0000:  FALSE
(...5...(...:      0.0212:           9:           0:           0:           1:      1.0000:  FALSE
(...C...#...:      0.2649:          10:           5:           0:           2:      1.0000:  FALSE
(...C...(...:     -0.0814:          11:          45:          46:          56:      0.0018:  TRUE
(...F...(...:     -1.2938:          12:           8:           8:           5:      0.0035:  TRUE
(...Br..(...:      0.1043:          13:           0:           2:           0:      1.0000:  FALSE
(...I...(...:      0.3400:          14:           0:           1:           0:      1.0000:  FALSE
(...Cl..(...:     -0.3270:          15:          31:          30:          33:      0.0006:  TRUE
(...N...#...:      0.0623:          16:           5:           0:           1:      1.0000:  FALSE
(...N...(...:      1.1168:          17:          12:          14:          12:      0.0016:  TRUE
(...O...(...:      0.0936:          18:           3:           1:           1:      1.0000:  FALSE
(...P...(...:      0.3805:          19:           0:           1:           0:      1.0000:  FALSE
(...S...(...:      0.3521:          20:           1:           2:           0:      1.0000:  FALSE
(...c...(...:      0.2431:          21:          12:          13:          10:      0.0022:  TRUE
(...n...(...:      0.2499:          22:           0:           1:           0:      1.0000:  FALSE
/...(.......:      0.3568:          23:           2:           2:           8:      1.0000:  FALSE
/...........:      0.4196:          24:           4:           3:          11:      1.0000:  FALSE
/...3...(...:      0.4253:          25:           1:           0:           1:      1.0000:  FALSE
/...C...(...:      0.3269:          26:           2:           0:           5:      1.0000:  FALSE
/...Cl..(...:      0.2397:          27:           0:           0:           2:      1.0000:  FALSE
/...N...(...:      0.0541:          28:           0:           1:           0:      1.0000:  FALSE
/...P...(...:      0.0844:          29:           0:           1:           0:      1.0000:  FALSE
1...(...(...:      0.1866:          30:           5:           6:           9:      1.0000:  FALSE
1...(.......:      1.0343:          31:          31:          31:          33:      0.0006:  TRUE
1...(.../...:      0.3884:          32:           0:           0:           1:      1.0000:  FALSE
1...........:      0.8147:          33:          84:          78:          78:      0.0004:  TRUE
1...2...(...:      0.1363:          34:           0:           1:           3:      1.0000:  FALSE
1...C...(...:      1.0201:          35:           8:          11:          10:      0.0027:  TRUE
1...Cl..(...:      0.9692:          36:           8:           3:           6:      0.0062:  TRUE
1...N...(...:      0.9635:          37:           8:           3:           1:      0.0126:  TRUE
1...O...(...:      0.1733:          38:           0:           1:           0:      1.0000:  FALSE
1...S...(...:      0.2516:          39:           2:           3:           0:      1.0000:  FALSE
1...c...(...:      0.7081:          40:          27:          28:          20:      0.0027:  TRUE
1...c.../...:      0.4509:          41:           0:           1:           1:      1.0000:  FALSE
1...n...(...:      0.1264:          42:           5:           7:          10:      1.0000:  FALSE
2...(...(...:      0.2314:          43:           5:           0:           1:      1.0000:  FALSE
2...(.......:     -1.7376:          44:          17:          13:          16:      0.0015:  TRUE
2...(...1...:      0.2965:          45:           1:           0:           0:      1.0000:  FALSE
2...........:      0.3120:          46:          48:          44:          38:      0.0015:  TRUE
2.../.......:      0.1722:          47:           0:           0:           1:      1.0000:  FALSE
2...1...(...:      0.1809:          48:           0:           0:           3:      1.0000:  FALSE
2...1.......:      0.1960:          49:           3:           1:           5:      1.0000:  FALSE
2...3...(...:      0.4623:          50:           1:           0:           0:      1.0000:  FALSE
2...C...#...:      0.1376:          51:           0:           1:           0:      1.0000:  FALSE
2...C...(...:      0.2555:          52:           5:           6:           2:      1.0000:  FALSE
2...C...1...:      0.2480:          53:           4:           2:           1:      1.0000:  FALSE
2...F...(...:      0.4407:          54:           0:           1:           1:      1.0000:  FALSE
2...N...(...:      0.1838:          55:           1:           4:           2:      1.0000:  FALSE
2...O...(...:      0.4313:          56:           0:           1:           0:      1.0000:  FALSE
2...c...(...:      0.5025:          57:          19:          19:          10:      0.0045:  TRUE
2...c...1...:      0.2892:          58:           4:           3:           1:      1.0000:  FALSE
2...n...(...:      0.4690:          59:           2:           1:           5:      1.0000:  FALSE
2...n...1...:      0.1328:          60:           2:           1:           0:      1.0000:  FALSE
2...s...1...:      0.0698:          61:           0:           1:           0:      1.0000:  FALSE
3...(.......:      0.2704:          62:           5:           4:           9:      1.0000:  FALSE
3...(.../...:      0.1125:          63:           0:           0:           1:      1.0000:  FALSE
3...(...1...:      0.2718:          64:           1:           1:           0:      1.0000:  FALSE
3...(...2...:      0.1713:          65:           0:           0:           1:      1.0000:  FALSE
3...........:      0.1315:          66:          14:           9:          14:      0.0028:  TRUE
3.../.......:      0.1348:          67:           1:           0:           1:      1.0000:  FALSE
3...1...(...:      0.0541:          68:           0:           0:           1:      1.0000:  FALSE
3...1.......:      0.3708:          69:           0:           0:           1:      1.0000:  FALSE
3...2...(...:      0.2860:          70:           0:           0:           1:      1.0000:  FALSE
3...2.......:      0.2266:          71:           1:           0:           3:      1.0000:  FALSE
3...C...(...:      0.2609:          72:           2:           3:           7:      1.0000:  FALSE
3...C.../...:      0.2308:          73:           1:           0:           0:      1.0000:  FALSE
3...C...2...:      0.0033:          74:           0:           1:           0:      1.0000:  FALSE
3...N...(...:      0.0109:          75:           0:           2:           0:      1.0000:  FALSE
3...O...(...:      0.0938:          76:           0:           1:           0:      1.0000:  FALSE
3...c...(...:      0.4201:          77:           5:           2:           3:      1.0000:  FALSE
3...c...1...:      0.2649:          78:           2:           1:           0:      1.0000:  FALSE
3...s...2...:      0.2927:          79:           0:           1:           0:      1.0000:  FALSE
4...(.......:      0.0979:          80:           1:           1:           2:      1.0000:  FALSE
4...........:      0.3023:          81:           4:           2:           2:      1.0000:  FALSE
4...2...(...:      0.1847:          82:           0:           0:           1:      1.0000:  FALSE
4...2.......:      0.4354:          83:           1:           0:           1:      1.0000:  FALSE
4...2...3...:      0.0319:          84:           1:           0:           0:      1.0000:  FALSE
4...C...(...:      0.3400:          85:           1:           1:           1:      1.0000:  FALSE
4...C...3...:      0.4975:          86:           1:           0:           0:      1.0000:  FALSE
4...N...(...:      0.0547:          87:           0:           1:           0:      1.0000:  FALSE
4...O...(...:      0.1360:          88:           0:           1:           0:      1.0000:  FALSE
4...O...4...:      0.3385:          89:           0:           0:           1:      1.0000:  FALSE
4...c...(...:      0.3174:          90:           1:           0:           0:      1.0000:  FALSE
4...c...2...:      0.2516:          91:           0:           1:           0:      1.0000:  FALSE
4...n...(...:      0.4830:          92:           1:           0:           0:      1.0000:  FALSE
5...(.......:      0.1725:          93:           0:           0:           1:      1.0000:  FALSE
5...........:      0.3831:          94:           1:           0:           1:      1.0000:  FALSE
5...3.......:      0.0550:          95:           1:           0:           1:      1.0000:  FALSE
5...3...1...:      0.0219:          96:           0:           0:           1:      1.0000:  FALSE
5...4.......:      0.2732:          97:           1:           0:           0:      1.0000:  FALSE
5...O...4...:      0.0275:          98:           1:           0:           0:      1.0000:  FALSE
=...(...(...:     -1.0887:          99:          11:          11:           7:      0.0034:  TRUE
=...(.......:      0.4904:         100:          55:          56:          58:      0.0006:  TRUE
=...(...1...:      0.2969:         101:           1:           0:           0:      1.0000:  FALSE
=...........:      0.2990:         102:          68:          64:          68:      0.0002:  TRUE
=...1...(...:      0.4083:         103:           0:           0:           1:      1.0000:  FALSE
=...1.......:      0.3385:         104:           7:           4:           3:      0.0061:  TRUE
=...2.......:      0.0008:         105:           3:           6:           6:      1.0000:  FALSE
=...3.......:      0.3841:         106:           2:           1:           0:      1.0000:  FALSE
=...C...(...:      0.1558:         107:          17:          13:          18:      0.0021:  TRUE
=...C.../...:      0.1718:         108:           3:           1:           7:      1.0000:  FALSE
=...C...1...:      2.3613:         109:           6:           3:           3:      1.0000:  FALSE
=...C...2...:      0.4215:         110:           3:           1:           3:      1.0000:  FALSE
=...C...4...:      0.1311:         111:           0:           1:           0:      1.0000:  FALSE
=...N...(...:      0.0063:         112:           0:           0:           1:      1.0000:  FALSE
=...N.../...:      0.2254:         113:           1:           3:           0:      1.0000:  FALSE
=...N...1...:      0.1111:         114:           0:           1:           1:      1.0000:  FALSE
=...N...2...:      0.3202:         115:           0:           1:           1:      1.0000:  FALSE
=...N...3...:      0.1711:         116:           1:           0:           0:      1.0000:  FALSE
=...O...(...:     -0.2235:         117:          41:          41:          40:      0.0004:  TRUE
=...P...(...:      0.2980:         118:           4:           3:           6:      1.0000:  FALSE
=...S...(...:      0.1001:         119:          14:          19:          18:      0.0026:  TRUE
C...#.......:     -1.2227:         120:           6:           3:           3:      1.0000:  FALSE
C...#...C...:      0.1363:         121:           0:           1:           2:      1.0000:  FALSE
C...(...(...:      0.3848:         122:          17:          12:          20:      0.0034:  TRUE
C...(.......:      0.2097:         123:          76:          75:          88:      0.0013:  TRUE
C...(.../...:      0.2128:         124:           1:           2:           6:      1.0000:  FALSE
C...(...1...:     -0.6021:         125:           7:           9:           6:      0.0033:  TRUE
C...(...2...:      0.3135:         126:           5:           8:           6:      1.0000:  FALSE
C...(...3...:      0.4240:         127:           2:           1:           3:      1.0000:  FALSE
C...(...4...:      0.0124:         128:           0:           1:           0:      1.0000:  FALSE
C...(...=...:      0.3036:         129:          30:          29:          37:      0.0018:  TRUE
C...(...C...:     -0.1347:         130:          37:          37:          51:      0.0026:  TRUE
C...........:      0.0071:         131:          77:          80:          88:      0.0011:  TRUE
C.../...(...:      0.4315:         132:           1:           1:           5:      1.0000:  FALSE
C.../.......:      0.0196:         133:           4:           1:          10:      1.0000:  FALSE
C.../...2...:      0.4080:         134:           0:           0:           1:      1.0000:  FALSE
C.../...3...:      0.3036:         135:           1:           0:           1:      1.0000:  FALSE
C.../...C...:      0.1548:         136:           2:           0:           2:      1.0000:  FALSE
C...1...(...:      0.2890:         137:           3:           2:           5:      1.0000:  FALSE
C...1.......:     -0.6661:         138:          22:          16:          17:      0.0020:  TRUE
C...1...2...:      0.0202:         139:           2:           1:           0:      1.0000:  FALSE
C...1...=...:     -0.0523:         140:           7:           4:           3:      0.0061:  TRUE
C...1...C...:      0.3190:         141:           3:           6:           4:      1.0000:  FALSE
C...2...(...:      0.0109:         142:           3:           3:           0:      1.0000:  FALSE
C...2.......:      0.4076:         143:          14:          17:          12:      0.0029:  TRUE
C...2...=...:      0.4397:         144:           3:           6:           6:      1.0000:  FALSE
C...2...C...:      0.1575:         145:           4:           3:           2:      1.0000:  FALSE
C...3...(...:      0.3459:         146:           2:           2:           7:      1.0000:  FALSE
C...3.......:     -1.2711:         147:           6:           4:           7:      1.0000:  FALSE
C...3...5...:      0.3171:         148:           1:           0:           0:      1.0000:  FALSE
C...3...=...:      0.2142:         149:           2:           1:           0:      1.0000:  FALSE
C...3...C...:      0.3198:         150:           2:           0:           0:      1.0000:  FALSE
C...4...(...:      0.3363:         151:           1:           1:           1:      1.0000:  FALSE
C...4.......:      0.1399:         152:           2:           2:           1:      1.0000:  FALSE
C...4...2...:      0.4579:         153:           1:           0:           0:      1.0000:  FALSE
C...4...C...:      0.2256:         154:           0:           1:           0:      1.0000:  FALSE
C...=...(...:      0.1351:         155:           4:           1:          12:      1.0000:  FALSE
C...=.......:     -0.1786:         156:          24:          17:          28:      0.0034:  TRUE
C...=...1...:      0.4089:         157:           4:           2:           2:      1.0000:  FALSE
C...=...2...:      0.2687:         158:           1:           3:           4:      1.0000:  FALSE
C...=...3...:      0.3664:         159:           2:           0:           0:      1.0000:  FALSE
C...=...C...:      0.1270:         160:           6:           2:           7:      1.0000:  FALSE
C...C...#...:      0.4301:         161:           0:           1:           2:      1.0000:  FALSE
C...C...(...:      0.2104:         162:          37:          44:          41:      0.0017:  TRUE
C...C.......:      0.4303:         163:          46:          53:          45:      0.0015:  TRUE
C...C...1...:      1.4848:         164:           6:           7:           2:      1.0000:  FALSE
C...C...2...:      0.1654:         165:           3:           6:           3:      1.0000:  FALSE
C...C...3...:      0.4071:         166:           2:           1:           1:      1.0000:  FALSE
C...C...=...:      0.0019:         167:           4:           6:           4:      1.0000:  FALSE
C...C...C...:      0.2207:         168:          12:          16:           7:      0.0061:  TRUE
C...Cl..(...:      0.0212:         169:           0:           2:           0:      1.0000:  FALSE
C...N...(...:      0.7653:         170:          14:          19:          20:      0.0026:  TRUE
C...N...1...:      0.5000:         171:           4:           2:           1:      1.0000:  FALSE
C...N...2...:      0.0997:         172:           1:           0:           0:      1.0000:  FALSE
C...N...3...:      0.4549:         173:           1:           0:           0:      1.0000:  FALSE
C...N...=...:      0.1591:         174:           0:           1:           0:      1.0000:  FALSE
C...N...C...:      0.0792:         175:           0:           1:           0:      1.0000:  FALSE
C...O...(...:     -0.0400:         176:          30:          41:          45:      0.0030:  TRUE
C...O...1...:      0.4697:         177:           4:           0:           0:      1.0000:  FALSE
C...O...2...:      0.3161:         178:           3:           1:           0:      1.0000:  FALSE
C...O...C...:      1.4984:         179:           6:           4:           2:      1.0000:  FALSE
C...S...(...:     -0.8847:         180:          15:          11:           8:      0.0044:  TRUE
C...S...1...:      0.1073:         181:           0:           0:           2:      1.0000:  FALSE
C...S...2...:      0.1011:         182:           2:           0:           0:      1.0000:  FALSE
C...S...C...:      0.0764:         183:           0:           1:           3:      1.0000:  FALSE
C...\...(...:      0.0172:         184:           1:           1:           6:      1.0000:  FALSE
C...\...C...:      0.2336:         185:           2:           1:           1:      1.0000:  FALSE
C...c...1...:     -0.4411:         186:           9:           7:           6:      0.0028:  TRUE
C...c...2...:      0.4013:         187:           2:           1:           2:      1.0000:  FALSE
C...c...3...:      0.4637:         188:           2:           0:           0:      1.0000:  FALSE
C...n...1...:      0.0704:         189:           2:           1:           4:      1.0000:  FALSE
C...n...2...:      0.0839:         190:           0:           1:           0:      1.0000:  FALSE
C...n...3...:      0.1756:         191:           0:           1:           0:      1.0000:  FALSE
F...(...(...:      1.0851:         192:           6:           5:           3:      1.0000:  FALSE
F...(.......:     -0.3673:         193:           8:           9:           5:      0.0044:  TRUE
F...(...C...:      1.4553:         194:           6:           4:           3:      1.0000:  FALSE
F...(...F...:      0.0035:         195:           4:           2:           2:      1.0000:  FALSE
F...........:     -0.5513:         196:          10:           9:           6:      0.0034:  TRUE
F...2.......:      0.3422:         197:           0:           1:           2:      1.0000:  FALSE
F...C...(...:      0.4980:         198:           1:           2:           1:      1.0000:  FALSE
F...C.......:      0.1552:         199:           1:           2:           1:      1.0000:  FALSE
F...c...1...:      0.4063:         200:           2:           0:           0:      1.0000:  FALSE
F...c...3...:      0.4065:         201:           1:           0:           0:      1.0000:  FALSE
Br..(.......:      0.3869:         202:           0:           2:           0:      1.0000:  FALSE
Br..........:      0.1886:         203:           1:           5:           2:      1.0000:  FALSE
Br..1.......:      0.1344:         204:           1:           1:           0:      1.0000:  FALSE
Br..2.......:      0.1943:         205:           0:           0:           1:      1.0000:  FALSE
Br..C.......:      0.1073:         206:           0:           1:           0:      1.0000:  FALSE
Br..C...2...:      0.4835:         207:           0:           1:           0:      1.0000:  FALSE
Br..\...C...:      0.2196:         208:           0:           0:           1:      1.0000:  FALSE
Br..c...1...:      0.4697:         209:           0:           1:           0:      1.0000:  FALSE
I...(.......:      0.3144:         210:           0:           1:           0:      1.0000:  FALSE
I...........:      0.1472:         211:           1:           1:           0:      1.0000:  FALSE
I...2.......:      0.2035:         212:           1:           0:           0:      1.0000:  FALSE
Cl..(...(...:      0.3932:         213:           7:           8:           5:      0.0036:  TRUE
Cl..(.......:      0.2803:         214:          34:          33:          36:      0.0006:  TRUE
Cl..(...1...:      0.1945:         215:           4:           1:           5:      1.0000:  FALSE
Cl..(...2...:      0.1658:         216:           2:           2:           6:      1.0000:  FALSE
Cl..(...3...:      0.2510:         217:           2:           2:           6:      1.0000:  FALSE
Cl..(...4...:      0.2831:         218:           1:           0:           2:      1.0000:  FALSE
Cl..(...5...:      0.0356:         219:           0:           0:           1:      1.0000:  FALSE
Cl..(...=...:      0.1894:         220:           3:           0:           2:      1.0000:  FALSE
Cl..(...C...:      0.8314:         221:          10:          13:          11:      0.0024:  TRUE
Cl..(...F...:      0.3260:         222:           1:           1:           0:      1.0000:  FALSE
Cl..(...Cl..:      0.0672:         223:           3:           8:           6:      1.0000:  FALSE
Cl..........:      0.5467:         224:          47:          39:          48:      0.0013:  TRUE
Cl../...(...:      0.3764:         225:           0:           0:           2:      1.0000:  FALSE
Cl../.......:      0.3433:         226:           0:           0:           2:      1.0000:  FALSE
Cl../...C...:      0.3594:         227:           0:           0:           1:      1.0000:  FALSE
Cl..1...(...:      0.2712:         228:           3:           1:           0:      1.0000:  FALSE
Cl..1.......:      1.8454:         229:          16:          11:          10:      0.0034:  TRUE
Cl..1...C...:      0.1501:         230:           0:           0:           1:      1.0000:  FALSE
Cl..2.......:      0.0164:         231:           2:           0:           3:      1.0000:  FALSE
Cl..3.......:      0.4961:         232:           0:           1:           0:      1.0000:  FALSE
Cl..5.......:      0.3613:         233:           0:           0:           1:      1.0000:  FALSE
Cl..5...3...:      0.0932:         234:           0:           0:           1:      1.0000:  FALSE
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Cl..C.......:      0.9182:         236:           7:           8:           8:      0.0014:  TRUE
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c...4...c...:      0.2579:         477:           1:           0:           0:      1.0000:  FALSE
c...C...#...:      0.2733:         478:           1:           1:           0:      1.0000:  FALSE
c...C...(...:      0.2369:         479:           2:           1:           3:      1.0000:  FALSE
c...C.......:      1.5207:         480:          13:           8:           7:      0.0045:  TRUE
c...C...C...:      0.1288:         481:           2:           1:           0:      1.0000:  FALSE
c...C...N...:      0.1069:         482:           0:           1:           0:      1.0000:  FALSE
c...C...O...:      0.4140:         483:           0:           0:           2:      1.0000:  FALSE
c...C...S...:      0.4673:         484:           1:           0:           2:      1.0000:  FALSE
c...F.......:      0.0094:         485:           3:           0:           0:      1.0000:  FALSE
c...Br......:      0.2015:         486:           0:           1:           0:      1.0000:  FALSE
c...Cl......:     -1.1621:         487:          19:          17:          23:      0.0020:  TRUE
c...N...(...:      0.2381:         488:           4:           1:           0:      1.0000:  FALSE
c...N.......:      2.9315:         489:           7:           2:           3:      0.0088:  TRUE
c...N...1...:      0.3810:         490:           1:           0:           0:      1.0000:  FALSE
c...N...=...:      0.3567:         491:           0:           1:           1:      1.0000:  FALSE
c...O...(...:     -1.4866:         492:          11:           8:          11:      0.0020:  TRUE
c...O.......:      0.3781:         493:          16:          16:          18:      0.0010:  TRUE
c...O...2...:      0.0441:         494:           2:           0:           2:      1.0000:  FALSE
c...O...C...:      0.2070:         495:           1:           9:           5:      1.0000:  FALSE
c...S...(...:      0.0193:         496:           0:           1:           0:      1.0000:  FALSE
c...S.......:      0.3360:         497:           1:           4:           3:      1.0000:  FALSE
c...S...C...:      0.0214:         498:           1:           3:           3:      1.0000:  FALSE
c...c...(...:     -0.0161:         499:          50:          50:          45:      0.0010:  TRUE
c...c.......:     -0.0896:         500:          67:          64:          56:      0.0012:  TRUE
c...c...1...:      1.2036:         501:          50:          53:          48:      0.0010:  TRUE
c...c...2...:      1.3228:         502:          36:          30:          23:      0.0031:  TRUE
c...c...3...:      0.7808:         503:           8:           4:           4:      0.0053:  TRUE
c...c...4...:      0.1654:         504:           1:           0:           0:      1.0000:  FALSE
c...c...c...:     -0.1799:         505:          48:          48:          47:      0.0004:  TRUE
c...n...(...:      0.2171:         506:           4:           6:          12:      1.0000:  FALSE
c...n...1...:     -0.4484:         507:           7:          10:          14:      0.0051:  TRUE
c...n...2...:      0.3245:         508:           2:           3:           6:      1.0000:  FALSE
c...n...3...:      0.2095:         509:           0:           2:           1:      1.0000:  FALSE
c...n...4...:      0.2857:         510:           1:           0:           0:      1.0000:  FALSE
c...n...c...:      0.2633:         511:           9:           6:           9:      0.0026:  TRUE
c...o...(...:      0.4121:         512:           0:           0:           1:      1.0000:  FALSE
c...o...2...:      0.1482:         513:           0:           1:           0:      1.0000:  FALSE
c...s...c...:      0.2321:         514:           1:           0:           0:      1.0000:  FALSE
[xyx10].....:      0.0029:         515:           2:           1:           0:      1.0000:  FALSE
[xyx11].....:      0.2499:         516:           0:           0:           2:      1.0000:  FALSE
[xyx12].....:      0.0704:         517:           0:           0:           1:      1.0000:  FALSE
[xyx0]......:     -0.7949:         518:           7:           5:           5:      0.0024:  TRUE
[xyx1]......:     -0.5770:         519:          16:          16:          11:      0.0029:  TRUE
[xyx2]......:     -0.6964:         520:          17:          15:          15:      0.0008:  TRUE
[xyx3]......:     -0.8910:         521:          16:          18:          17:      0.0013:  TRUE
[xyx4]......:      0.2504:         522:           5:          14:          10:      1.0000:  FALSE
[xyx5]......:      0.1530:         523:          10:           9:          14:      0.0032:  TRUE
[xyx6]......:     -0.6871:         524:          12:           3:           7:      0.0087:  TRUE
[xyx7]......:      0.0522:         525:           5:           4:           3:      1.0000:  FALSE
[xyx8]......:      0.0754:         526:           2:           1:           3:      1.0000:  FALSE
[xyx9]......:      0.0104:         527:           0:           1:           2:      1.0000:  FALSE
[xyyx0].....:      2.1328:         528:          78:          80:          83:      0.0006:  TRUE
[xyyx1].....:      2.7131:         529:          12:           5:           7:      0.0061:  TRUE
[xyyx2].....:      0.0792:         530:           1:           2:           0:      1.0000:  FALSE
[xyyx3].....:      0.3500:         531:           1:           0:           0:      1.0000:  FALSE
[xyzyx0]....:      0.9395:         532:          70:          72:          68:      0.0007:  TRUE
[xyzyx1]....:      1.4012:         533:          20:          12:          15:      0.0034:  TRUE
[xyzyx2]....:      0.1208:         534:           2:           2:           5:      1.0000:  FALSE
[xyzyx3]....:      0.4259:         535:           0:           0:           2:      1.0000:  FALSE
[xyzyx4]....:      0.3746:         536:           0:           1:           0:      1.0000:  FALSE
n...(.......:     -0.8362:         537:           9:           9:          16:      0.0047:  TRUE
n...(...1...:      0.2377:         538:           1:           1:           3:      1.0000:  FALSE
n...(...3...:      0.0050:         539:           1:           0:           0:      1.0000:  FALSE
n...(...C...:      0.7892:         540:           7:           7:          11:      0.0037:  TRUE
n...(...Cl..:      0.1437:         541:           2:           0:           4:      1.0000:  FALSE
n...(...c...:      0.1338:         542:           2:           1:           1:      1.0000:  FALSE
n...(...n...:      0.0516:         543:           0:           1:           0:      1.0000:  FALSE
n...........:      0.3061:         544:          17:          19:          22:      0.0021:  TRUE
n...1...(...:      0.0611:         545:           4:           3:           5:      1.0000:  FALSE
n...1.......:      0.7188:         546:          10:          13:          14:      0.0025:  TRUE
n...1...C...:      0.4097:         547:           1:           0:           0:      1.0000:  FALSE
n...1...c...:      0.2326:         548:           5:          10:          14:      1.0000:  FALSE
n...1...n...:      0.2298:         549:           1:           1:           0:      1.0000:  FALSE
n...2...(...:      0.1457:         550:           1:           0:           3:      1.0000:  FALSE
n...2.......:      0.1377:         551:           5:           4:           6:      1.0000:  FALSE
n...2...c...:      0.2704:         552:           4:           3:           6:      1.0000:  FALSE
n...2...n...:      0.4326:         553:           1:           1:           0:      1.0000:  FALSE
n...3.......:      0.3432:         554:           1:           2:           1:      1.0000:  FALSE
n...3...c...:      0.0183:         555:           1:           1:           1:      1.0000:  FALSE
n...3...n...:      0.4666:         556:           0:           1:           0:      1.0000:  FALSE
n...4.......:      0.1277:         557:           1:           0:           0:      1.0000:  FALSE
n...4...c...:      0.4247:         558:           1:           0:           0:      1.0000:  FALSE
n...C...(...:      0.4805:         559:           2:           3:           4:      1.0000:  FALSE
n...C.......:      0.1122:         560:           2:           3:           4:      1.0000:  FALSE
n...c...(...:     -0.6115:         561:           6:           8:          11:      1.0000:  FALSE
n...c.......:      0.2424:         562:          16:          19:          22:      0.0025:  TRUE
n...c...1...:      0.4639:         563:           5:           4:           5:      1.0000:  FALSE
n...c...2...:      0.1874:         564:           5:           6:           5:      1.0000:  FALSE
n...c...3...:      0.1430:         565:           1:           2:           0:      1.0000:  FALSE
n...c...4...:      0.4443:         566:           1:           0:           0:      1.0000:  FALSE
n...c...c...:      0.4716:         567:           4:           1:           1:      1.0000:  FALSE
n...c...n...:      0.4806:         568:           5:           5:           9:      1.0000:  FALSE
n...n...(...:      0.0089:         569:           1:           0:           0:      1.0000:  FALSE
n...n.......:      0.1262:         570:           1:           0:           0:      1.0000:  FALSE
n...n...3...:      0.2509:         571:           1:           0:           0:      1.0000:  FALSE
n...s...(...:      0.4854:         572:           0:           1:           0:      1.0000:  FALSE
o...(.......:      0.0775:         573:           0:           0:           1:      1.0000:  FALSE
o...(...1...:      0.2315:         574:           0:           0:           1:      1.0000:  FALSE
o...........:      0.2750:         575:           0:           1:           1:      1.0000:  FALSE
o...2.......:      0.3183:         576:           0:           1:           0:      1.0000:  FALSE
o...c.......:      0.3951:         577:           0:           1:           1:      1.0000:  FALSE
o...c...2...:      0.2183:         578:           0:           0:           1:      1.0000:  FALSE
o...c...c...:      0.4151:         579:           0:           1:           0:      1.0000:  FALSE
s...(.......:      0.1474:         580:           0:           1:           0:      1.0000:  FALSE
s...(...C...:      0.0264:         581:           0:           1:           0:      1.0000:  FALSE
s...........:      0.0944:         582:           1:           3:           0:      1.0000:  FALSE
s...1.......:      0.2432:         583:           0:           1:           0:      1.0000:  FALSE
s...2.......:      0.2943:         584:           0:           2:           0:      1.0000:  FALSE
s...2...c...:      0.0181:         585:           0:           1:           0:      1.0000:  FALSE
s...3.......:      0.4153:         586:           0:           1:           0:      1.0000:  FALSE
s...3...c...:      0.4826:         587:           0:           1:           0:      1.0000:  FALSE
s...c...(...:      0.3111:         588:           1:           0:           0:      1.0000:  FALSE
s...c.......:      0.3414:         589:           1:           0:           0:      1.0000:  FALSE
s...c...1...:      0.1036:         590:           1:           0:           0:      1.0000:  FALSE
s...n.......:      0.2705:         591:           0:           1:           0:      1.0000:  FALSE
s...n...1...:      0.0183:         592:           0:           1:           0:      1.0000:  FALSE
Threshold=6 Number of SMILES Attributes(SA)=592 Number of active SA=135

* 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
