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 
#...........:     -0.6903:           1:           6:           3:           3:      0.0053:  TRUE
(...(...(...:     -1.0085:           2:           6:           6:           5:      0.0016:  TRUE
(...(.......:     -0.0885:           3:          54:          47:          59:      0.0014:  TRUE
(...........:      0.1693:           4:          90:          85:          90:      0.0002:  TRUE
(...1...(...:      0.0569:           5:           1:           0:           4:      1.0000:  FALSE
(...2...(...:      0.4112:           6:           2:           0:           2:      1.0000:  FALSE
(...3...(...:      0.4009:           7:           1:           2:           7:      1.0000:  FALSE
(...4...(...:      0.1122:           8:           1:           0:           1:      1.0000:  FALSE
(...5...(...:      0.2407:           9:           0:           0:           1:      1.0000:  FALSE
(...C...#...:     -2.6475:          10:           5:           0:           2:      1.0000:  FALSE
(...C...(...:      0.3418:          11:          45:          46:          56:      0.0018:  TRUE
(...F...(...:     -0.9610:          12:           8:           8:           5:      0.0035:  TRUE
(...Br..(...:      0.0973:          13:           0:           2:           0:      1.0000:  FALSE
(...I...(...:      0.3633:          14:           0:           1:           0:      1.0000:  FALSE
(...Cl..(...:     -0.0071:          15:          31:          30:          33:      0.0006:  TRUE
(...N...#...:     -3.0403:          16:           5:           0:           1:      1.0000:  FALSE
(...N...(...:      0.0435:          17:          12:          14:          12:      0.0016:  TRUE
(...O...(...:      0.0450:          18:           3:           1:           1:      1.0000:  FALSE
(...P...(...:      0.3982:          19:           0:           1:           0:      1.0000:  FALSE
(...S...(...:      0.3940:          20:           1:           2:           0:      1.0000:  FALSE
(...c...(...:      0.2174:          21:          12:          13:          10:      0.0022:  TRUE
(...n...(...:      0.2177:          22:           0:           1:           0:      1.0000:  FALSE
/...(.......:      0.0957:          23:           2:           2:           8:      1.0000:  FALSE
/...........:      0.3819:          24:           4:           3:          11:      1.0000:  FALSE
/...3...(...:      0.4854:          25:           1:           0:           1:      1.0000:  FALSE
/...C...(...:      0.2510:          26:           2:           0:           5:      1.0000:  FALSE
/...Cl..(...:      0.2710:          27:           0:           0:           2:      1.0000:  FALSE
/...N...(...:      0.3522:          28:           0:           1:           0:      1.0000:  FALSE
/...P...(...:      0.0262:          29:           0:           1:           0:      1.0000:  FALSE
1...(...(...:      1.3555:          30:           5:           6:           9:      1.0000:  FALSE
1...(.......:      0.7406:          31:          31:          31:          33:      0.0006:  TRUE
1...(.../...:      0.1987:          32:           0:           0:           1:      1.0000:  FALSE
1...........:     -0.2639:          33:          84:          78:          78:      0.0004:  TRUE
1...2...(...:      0.3353:          34:           0:           1:           3:      1.0000:  FALSE
1...C...(...:      2.1578:          35:           8:          11:          10:      0.0027:  TRUE
1...Cl..(...:      0.5285:          36:           8:           3:           6:      0.0062:  TRUE
1...N...(...:     -0.0994:          37:           8:           3:           1:      0.0126:  TRUE
1...O...(...:      0.2611:          38:           0:           1:           0:      1.0000:  FALSE
1...S...(...:      0.2400:          39:           2:           3:           0:      1.0000:  FALSE
1...c...(...:      0.8319:          40:          27:          28:          20:      0.0027:  TRUE
1...c.../...:      0.0861:          41:           0:           1:           1:      1.0000:  FALSE
1...n...(...:     -0.1449:          42:           5:           7:          10:      1.0000:  FALSE
2...(...(...:     -1.6792:          43:           5:           0:           1:      1.0000:  FALSE
2...(.......:     -0.8630:          44:          17:          13:          16:      0.0015:  TRUE
2...(...1...:      0.4430:          45:           1:           0:           0:      1.0000:  FALSE
2...........:      0.3216:          46:          48:          44:          38:      0.0015:  TRUE
2.../.......:      0.3081:          47:           0:           0:           1:      1.0000:  FALSE
2...1...(...:      0.0944:          48:           0:           0:           3:      1.0000:  FALSE
2...1.......:      0.3320:          49:           3:           1:           5:      1.0000:  FALSE
2...3...(...:      0.0754:          50:           1:           0:           0:      1.0000:  FALSE
2...C...#...:      0.2844:          51:           0:           1:           0:      1.0000:  FALSE
2...C...(...:      0.0857:          52:           5:           6:           2:      1.0000:  FALSE
2...C...1...:      0.0447:          53:           4:           2:           1:      1.0000:  FALSE
2...F...(...:      0.2496:          54:           0:           1:           1:      1.0000:  FALSE
2...N...(...:      0.1295:          55:           1:           4:           2:      1.0000:  FALSE
2...O...(...:      0.0460:          56:           0:           1:           0:      1.0000:  FALSE
2...c...(...:     -0.3711:          57:          19:          19:          10:      0.0045:  TRUE
2...c...1...:      0.1457:          58:           4:           3:           1:      1.0000:  FALSE
2...n...(...:      0.0342:          59:           2:           1:           5:      1.0000:  FALSE
2...n...1...:      0.3746:          60:           2:           1:           0:      1.0000:  FALSE
2...s...1...:      0.4530:          61:           0:           1:           0:      1.0000:  FALSE
3...(.......:      1.0858:          62:           5:           4:           9:      1.0000:  FALSE
3...(.../...:      0.0067:          63:           0:           0:           1:      1.0000:  FALSE
3...(...1...:      0.2031:          64:           1:           1:           0:      1.0000:  FALSE
3...(...2...:      0.1333:          65:           0:           0:           1:      1.0000:  FALSE
3...........:     -0.5252:          66:          14:           9:          14:      0.0028:  TRUE
3.../.......:      0.1975:          67:           1:           0:           1:      1.0000:  FALSE
3...1...(...:      0.0157:          68:           0:           0:           1:      1.0000:  FALSE
3...1.......:      0.4285:          69:           0:           0:           1:      1.0000:  FALSE
3...2...(...:      0.0736:          70:           0:           0:           1:      1.0000:  FALSE
3...2.......:      0.3105:          71:           1:           0:           3:      1.0000:  FALSE
3...C...(...:      0.4332:          72:           2:           3:           7:      1.0000:  FALSE
3...C.../...:      0.0125:          73:           1:           0:           0:      1.0000:  FALSE
3...C...2...:      0.1254:          74:           0:           1:           0:      1.0000:  FALSE
3...N...(...:      0.4397:          75:           0:           2:           0:      1.0000:  FALSE
3...O...(...:      0.4262:          76:           0:           1:           0:      1.0000:  FALSE
3...c...(...:     -2.7728:          77:           5:           2:           3:      1.0000:  FALSE
3...c...1...:      0.3651:          78:           2:           1:           0:      1.0000:  FALSE
3...s...2...:      0.4926:          79:           0:           1:           0:      1.0000:  FALSE
4...(.......:      0.3404:          80:           1:           1:           2:      1.0000:  FALSE
4...........:      0.0768:          81:           4:           2:           2:      1.0000:  FALSE
4...2...(...:      0.3080:          82:           0:           0:           1:      1.0000:  FALSE
4...2.......:      0.0619:          83:           1:           0:           1:      1.0000:  FALSE
4...2...3...:      0.2349:          84:           1:           0:           0:      1.0000:  FALSE
4...C...(...:      0.2688:          85:           1:           1:           1:      1.0000:  FALSE
4...C...3...:      0.0375:          86:           1:           0:           0:      1.0000:  FALSE
4...N...(...:      0.1199:          87:           0:           1:           0:      1.0000:  FALSE
4...O...(...:      0.1542:          88:           0:           1:           0:      1.0000:  FALSE
4...O...4...:      0.0178:          89:           0:           0:           1:      1.0000:  FALSE
4...c...(...:      0.3340:          90:           1:           0:           0:      1.0000:  FALSE
4...c...2...:      0.1613:          91:           0:           1:           0:      1.0000:  FALSE
4...n...(...:      0.1120:          92:           1:           0:           0:      1.0000:  FALSE
5...(.......:      0.4394:          93:           0:           0:           1:      1.0000:  FALSE
5...........:      0.2897:          94:           1:           0:           1:      1.0000:  FALSE
5...3.......:      0.1932:          95:           1:           0:           1:      1.0000:  FALSE
5...3...1...:      0.3926:          96:           0:           0:           1:      1.0000:  FALSE
5...4.......:      0.0030:          97:           1:           0:           0:      1.0000:  FALSE
5...O...4...:      0.3030:          98:           1:           0:           0:      1.0000:  FALSE
=...(...(...:     -1.9283:          99:          11:          11:           7:      0.0034:  TRUE
=...(.......:      0.9011:         100:          55:          56:          58:      0.0006:  TRUE
=...(...1...:      0.0272:         101:           1:           0:           0:      1.0000:  FALSE
=...........:      0.1201:         102:          68:          64:          68:      0.0002:  TRUE
=...1...(...:      0.3912:         103:           0:           0:           1:      1.0000:  FALSE
=...1.......:      0.7602:         104:           7:           4:           3:      0.0061:  TRUE
=...2.......:      0.2606:         105:           3:           6:           6:      1.0000:  FALSE
=...3.......:      0.0399:         106:           2:           1:           0:      1.0000:  FALSE
=...C...(...:      0.4777:         107:          17:          13:          18:      0.0021:  TRUE
=...C.../...:      0.1235:         108:           3:           1:           7:      1.0000:  FALSE
=...C...1...:      2.4214:         109:           6:           3:           3:      0.0053:  TRUE
=...C...2...:      0.4138:         110:           3:           1:           3:      1.0000:  FALSE
=...C...4...:      0.3224:         111:           0:           1:           0:      1.0000:  FALSE
=...N...(...:      0.3072:         112:           0:           0:           1:      1.0000:  FALSE
=...N.../...:      0.3177:         113:           1:           3:           0:      1.0000:  FALSE
=...N...1...:      0.3826:         114:           0:           1:           1:      1.0000:  FALSE
=...N...2...:      0.4224:         115:           0:           1:           1:      1.0000:  FALSE
=...N...3...:      0.2198:         116:           1:           0:           0:      1.0000:  FALSE
=...O...(...:     -0.8267:         117:          41:          41:          40:      0.0004:  TRUE
=...P...(...:      0.4075:         118:           4:           3:           6:      1.0000:  FALSE
=...S...(...:      0.9433:         119:          14:          19:          18:      0.0026:  TRUE
C...#.......:      1.3623:         120:           6:           3:           3:      0.0053:  TRUE
C...#...C...:      0.1444:         121:           0:           1:           2:      1.0000:  FALSE
C...(...(...:      0.0679:         122:          17:          12:          20:      0.0034:  TRUE
C...(.......:     -0.0912:         123:          76:          75:          88:      0.0013:  TRUE
C...(.../...:      0.1097:         124:           1:           2:           6:      1.0000:  FALSE
C...(...1...:      0.0747:         125:           7:           9:           6:      0.0033:  TRUE
C...(...2...:     -1.3235:         126:           5:           8:           6:      1.0000:  FALSE
C...(...3...:      0.1243:         127:           2:           1:           3:      1.0000:  FALSE
C...(...4...:      0.4887:         128:           0:           1:           0:      1.0000:  FALSE
C...(...=...:     -0.1690:         129:          30:          29:          37:      0.0018:  TRUE
C...(...C...:     -0.4484:         130:          37:          37:          51:      0.0026:  TRUE
C...........:      0.2361:         131:          77:          80:          88:      0.0011:  TRUE
C.../...(...:      0.2835:         132:           1:           1:           5:      1.0000:  FALSE
C.../.......:      0.4321:         133:           4:           1:          10:      1.0000:  FALSE
C.../...2...:      0.0933:         134:           0:           0:           1:      1.0000:  FALSE
C.../...3...:      0.3153:         135:           1:           0:           1:      1.0000:  FALSE
C.../...C...:      0.1110:         136:           2:           0:           2:      1.0000:  FALSE
C...1...(...:      0.2645:         137:           3:           2:           5:      1.0000:  FALSE
C...1.......:     -0.2771:         138:          22:          16:          17:      0.0020:  TRUE
C...1...2...:      0.0059:         139:           2:           1:           0:      1.0000:  FALSE
C...1...=...:     -0.3615:         140:           7:           4:           3:      0.0061:  TRUE
C...1...C...:      0.0774:         141:           3:           6:           4:      1.0000:  FALSE
C...2...(...:      0.4030:         142:           3:           3:           0:      1.0000:  FALSE
C...2.......:      0.6829:         143:          14:          17:          12:      0.0029:  TRUE
C...2...=...:      0.0254:         144:           3:           6:           6:      1.0000:  FALSE
C...2...C...:      0.4750:         145:           4:           3:           2:      1.0000:  FALSE
C...3...(...:      0.1794:         146:           2:           2:           7:      1.0000:  FALSE
C...3.......:     -0.9652:         147:           6:           4:           7:      0.0037:  TRUE
C...3...5...:      0.2776:         148:           1:           0:           0:      1.0000:  FALSE
C...3...=...:      0.3316:         149:           2:           1:           0:      1.0000:  FALSE
C...3...C...:      0.3584:         150:           2:           0:           0:      1.0000:  FALSE
C...4...(...:      0.0511:         151:           1:           1:           1:      1.0000:  FALSE
C...4.......:      0.2998:         152:           2:           2:           1:      1.0000:  FALSE
C...4...2...:      0.0747:         153:           1:           0:           0:      1.0000:  FALSE
C...4...C...:      0.3834:         154:           0:           1:           0:      1.0000:  FALSE
C...=...(...:      0.2729:         155:           4:           1:          12:      1.0000:  FALSE
C...=.......:     -0.2757:         156:          24:          17:          28:      0.0034:  TRUE
C...=...1...:      0.2454:         157:           4:           2:           2:      1.0000:  FALSE
C...=...2...:      0.2715:         158:           1:           3:           4:      1.0000:  FALSE
C...=...3...:      0.2922:         159:           2:           0:           0:      1.0000:  FALSE
C...=...C...:     -1.0409:         160:           6:           2:           7:      0.0073:  TRUE
C...C...#...:      0.1622:         161:           0:           1:           2:      1.0000:  FALSE
C...C...(...:     -0.1068:         162:          37:          44:          41:      0.0017:  TRUE
C...C.......:      0.9294:         163:          46:          53:          45:      0.0015:  TRUE
C...C...1...:      1.4019:         164:           6:           7:           2:      0.0078:  TRUE
C...C...2...:      0.0916:         165:           3:           6:           3:      1.0000:  FALSE
C...C...3...:      0.4238:         166:           2:           1:           1:      1.0000:  FALSE
C...C...=...:      0.2400:         167:           4:           6:           4:      1.0000:  FALSE
C...C...C...:     -0.3803:         168:          12:          16:           7:      0.0061:  TRUE
C...Cl..(...:      0.3822:         169:           0:           2:           0:      1.0000:  FALSE
C...N...(...:     -0.1912:         170:          14:          19:          20:      0.0026:  TRUE
C...N...1...:      0.2189:         171:           4:           2:           1:      1.0000:  FALSE
C...N...2...:      0.1744:         172:           1:           0:           0:      1.0000:  FALSE
C...N...3...:      0.2686:         173:           1:           0:           0:      1.0000:  FALSE
C...N...=...:      0.2212:         174:           0:           1:           0:      1.0000:  FALSE
C...N...C...:      0.1315:         175:           0:           1:           0:      1.0000:  FALSE
C...O...(...:     -0.4129:         176:          30:          41:          45:      0.0030:  TRUE
C...O...1...:      0.1488:         177:           4:           0:           0:      1.0000:  FALSE
C...O...2...:      0.2218:         178:           3:           1:           0:      1.0000:  FALSE
C...O...C...:      1.9322:         179:           6:           4:           2:      0.0072:  TRUE
C...S...(...:      0.3698:         180:          15:          11:           8:      0.0044:  TRUE
C...S...1...:      0.0507:         181:           0:           0:           2:      1.0000:  FALSE
C...S...2...:      0.1228:         182:           2:           0:           0:      1.0000:  FALSE
C...S...C...:      0.1161:         183:           0:           1:           3:      1.0000:  FALSE
C...\...(...:      0.2783:         184:           1:           1:           6:      1.0000:  FALSE
C...\...C...:      0.0827:         185:           2:           1:           1:      1.0000:  FALSE
C...c...1...:     -0.8598:         186:           9:           7:           6:      0.0028:  TRUE
C...c...2...:      0.1064:         187:           2:           1:           2:      1.0000:  FALSE
C...c...3...:      0.2619:         188:           2:           0:           0:      1.0000:  FALSE
C...n...1...:      0.2404:         189:           2:           1:           4:      1.0000:  FALSE
C...n...2...:      0.0951:         190:           0:           1:           0:      1.0000:  FALSE
C...n...3...:      0.1714:         191:           0:           1:           0:      1.0000:  FALSE
F...(...(...:      1.1040:         192:           6:           5:           3:      0.0046:  TRUE
F...(.......:     -0.6655:         193:           8:           9:           5:      0.0044:  TRUE
F...(...C...:      3.0074:         194:           6:           4:           3:      0.0049:  TRUE
F...(...F...:      0.4567:         195:           4:           2:           2:      1.0000:  FALSE
F...........:     -0.8548:         196:          10:           9:           6:      0.0034:  TRUE
F...2.......:      0.0432:         197:           0:           1:           2:      1.0000:  FALSE
F...C...(...:      0.1039:         198:           1:           2:           1:      1.0000:  FALSE
F...C.......:      0.3516:         199:           1:           2:           1:      1.0000:  FALSE
F...c...1...:      0.2206:         200:           2:           0:           0:      1.0000:  FALSE
F...c...3...:      0.3159:         201:           1:           0:           0:      1.0000:  FALSE
Br..(.......:      0.2172:         202:           0:           2:           0:      1.0000:  FALSE
Br..........:      0.4826:         203:           1:           5:           2:      1.0000:  FALSE
Br..1.......:      0.3226:         204:           1:           1:           0:      1.0000:  FALSE
Br..2.......:      0.3992:         205:           0:           0:           1:      1.0000:  FALSE
Br..C.......:      0.4772:         206:           0:           1:           0:      1.0000:  FALSE
Br..C...2...:      0.3529:         207:           0:           1:           0:      1.0000:  FALSE
Br..\...C...:      0.3221:         208:           0:           0:           1:      1.0000:  FALSE
Br..c...1...:      0.1004:         209:           0:           1:           0:      1.0000:  FALSE
I...(.......:      0.1037:         210:           0:           1:           0:      1.0000:  FALSE
I...........:      0.1818:         211:           1:           1:           0:      1.0000:  FALSE
I...2.......:      0.3588:         212:           1:           0:           0:      1.0000:  FALSE
Cl..(...(...:      0.8366:         213:           7:           8:           5:      0.0036:  TRUE
Cl..(.......:      0.2698:         214:          34:          33:          36:      0.0006:  TRUE
Cl..(...1...:      0.2230:         215:           4:           1:           5:      1.0000:  FALSE
Cl..(...2...:      0.0511:         216:           2:           2:           6:      1.0000:  FALSE
Cl..(...3...:      0.1193:         217:           2:           2:           6:      1.0000:  FALSE
Cl..(...4...:      0.1856:         218:           1:           0:           2:      1.0000:  FALSE
Cl..(...5...:      0.3375:         219:           0:           0:           1:      1.0000:  FALSE
Cl..(...=...:      0.0847:         220:           3:           0:           2:      1.0000:  FALSE
Cl..(...C...:      0.0975:         221:          10:          13:          11:      0.0024:  TRUE
Cl..(...F...:      0.2392:         222:           1:           1:           0:      1.0000:  FALSE
Cl..(...Cl..:      0.4236:         223:           3:           8:           6:      1.0000:  FALSE
Cl..........:      0.0839:         224:          47:          39:          48:      0.0013:  TRUE
Cl../...(...:      0.0033:         225:           0:           0:           2:      1.0000:  FALSE
Cl../.......:      0.0669:         226:           0:           0:           2:      1.0000:  FALSE
Cl../...C...:      0.3578:         227:           0:           0:           1:      1.0000:  FALSE
Cl..1...(...:      0.3814:         228:           3:           1:           0:      1.0000:  FALSE
Cl..1.......:      1.8521:         229:          16:          11:          10:      0.0034:  TRUE
Cl..1...C...:      0.0923:         230:           0:           0:           1:      1.0000:  FALSE
Cl..2.......:      0.0446:         231:           2:           0:           3:      1.0000:  FALSE
Cl..3.......:      0.0572:         232:           0:           1:           0:      1.0000:  FALSE
Cl..5.......:      0.4416:         233:           0:           0:           1:      1.0000:  FALSE
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Cl..C...(...:      0.2573:         235:           2:           3:           1:      1.0000:  FALSE
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c...4...N...:      0.1696:         476:           0:           1:           0:      1.0000:  FALSE
c...4...c...:      0.3409:         477:           1:           0:           0:      1.0000:  FALSE
c...C...#...:      0.2890:         478:           1:           1:           0:      1.0000:  FALSE
c...C...(...:      0.1800:         479:           2:           1:           3:      1.0000:  FALSE
c...C.......:      1.1343:         480:          13:           8:           7:      0.0045:  TRUE
c...C...C...:      0.2254:         481:           2:           1:           0:      1.0000:  FALSE
c...C...N...:      0.3052:         482:           0:           1:           0:      1.0000:  FALSE
c...C...O...:      0.0007:         483:           0:           0:           2:      1.0000:  FALSE
c...C...S...:      0.1515:         484:           1:           0:           2:      1.0000:  FALSE
c...F.......:      0.0150:         485:           3:           0:           0:      1.0000:  FALSE
c...Br......:      0.1488:         486:           0:           1:           0:      1.0000:  FALSE
c...Cl......:      0.1191:         487:          19:          17:          23:      0.0020:  TRUE
c...N...(...:      0.2985:         488:           4:           1:           0:      1.0000:  FALSE
c...N.......:      1.5865:         489:           7:           2:           3:      0.0088:  TRUE
c...N...1...:      0.2095:         490:           1:           0:           0:      1.0000:  FALSE
c...N...=...:      0.1683:         491:           0:           1:           1:      1.0000:  FALSE
c...O...(...:     -1.2382:         492:          11:           8:          11:      0.0020:  TRUE
c...O.......:      1.5555:         493:          16:          16:          18:      0.0010:  TRUE
c...O...2...:      0.0933:         494:           2:           0:           2:      1.0000:  FALSE
c...O...C...:      0.4403:         495:           1:           9:           5:      1.0000:  FALSE
c...S...(...:      0.4038:         496:           0:           1:           0:      1.0000:  FALSE
c...S.......:      0.3031:         497:           1:           4:           3:      1.0000:  FALSE
c...S...C...:      0.3329:         498:           1:           3:           3:      1.0000:  FALSE
c...c...(...:     -0.1644:         499:          50:          50:          45:      0.0010:  TRUE
c...c.......:      0.7454:         500:          67:          64:          56:      0.0012:  TRUE
c...c...1...:      1.0254:         501:          50:          53:          48:      0.0010:  TRUE
c...c...2...:      0.3138:         502:          36:          30:          23:      0.0031:  TRUE
c...c...3...:      0.5832:         503:           8:           4:           4:      0.0053:  TRUE
c...c...4...:      0.4656:         504:           1:           0:           0:      1.0000:  FALSE
c...c...c...:     -0.5831:         505:          48:          48:          47:      0.0004:  TRUE
c...n...(...:      0.2487:         506:           4:           6:          12:      1.0000:  FALSE
c...n...1...:     -1.6002:         507:           7:          10:          14:      0.0051:  TRUE
c...n...2...:      0.2833:         508:           2:           3:           6:      1.0000:  FALSE
c...n...3...:      0.1865:         509:           0:           2:           1:      1.0000:  FALSE
c...n...4...:      0.1885:         510:           1:           0:           0:      1.0000:  FALSE
c...n...c...:      0.2922:         511:           9:           6:           9:      0.0026:  TRUE
c...o...(...:      0.3594:         512:           0:           0:           1:      1.0000:  FALSE
c...o...2...:      0.0408:         513:           0:           1:           0:      1.0000:  FALSE
c...s...c...:      0.1204:         514:           1:           0:           0:      1.0000:  FALSE
[xyx10].....:      0.0899:         515:           2:           1:           0:      1.0000:  FALSE
[xyx11].....:      0.3727:         516:           0:           0:           2:      1.0000:  FALSE
[xyx12].....:      0.0007:         517:           0:           0:           1:      1.0000:  FALSE
[xyx0]......:     -0.6395:         518:           7:           5:           5:      0.0024:  TRUE
[xyx1]......:     -0.0038:         519:          16:          16:          11:      0.0029:  TRUE
[xyx2]......:      0.0877:         520:          17:          15:          15:      0.0008:  TRUE
[xyx3]......:     -0.2729:         521:          16:          18:          17:      0.0013:  TRUE
[xyx4]......:      1.4219:         522:           5:          14:          10:      1.0000:  FALSE
[xyx5]......:      0.4506:         523:          10:           9:          14:      0.0032:  TRUE
[xyx6]......:      0.0879:         524:          12:           3:           7:      0.0087:  TRUE
[xyx7]......:      0.8200:         525:           5:           4:           3:      1.0000:  FALSE
[xyx8]......:      0.4580:         526:           2:           1:           3:      1.0000:  FALSE
[xyx9]......:      0.3337:         527:           0:           1:           2:      1.0000:  FALSE
[xyyx0].....:      2.3598:         528:          78:          80:          83:      0.0006:  TRUE
[xyyx1].....:      2.6834:         529:          12:           5:           7:      0.0061:  TRUE
[xyyx2].....:      0.1931:         530:           1:           2:           0:      1.0000:  FALSE
[xyyx3].....:      0.1699:         531:           1:           0:           0:      1.0000:  FALSE
[xyzyx0]....:     -0.5514:         532:          70:          72:          68:      0.0007:  TRUE
[xyzyx1]....:      0.4715:         533:          20:          12:          15:      0.0034:  TRUE
[xyzyx2]....:      0.1589:         534:           2:           2:           5:      1.0000:  FALSE
[xyzyx3]....:      0.0949:         535:           0:           0:           2:      1.0000:  FALSE
[xyzyx4]....:      0.2648:         536:           0:           1:           0:      1.0000:  FALSE
n...(.......:     -0.7867:         537:           9:           9:          16:      0.0047:  TRUE
n...(...1...:      0.3450:         538:           1:           1:           3:      1.0000:  FALSE
n...(...3...:      0.4494:         539:           1:           0:           0:      1.0000:  FALSE
n...(...C...:      0.5622:         540:           7:           7:          11:      0.0037:  TRUE
n...(...Cl..:      0.4168:         541:           2:           0:           4:      1.0000:  FALSE
n...(...c...:      0.1138:         542:           2:           1:           1:      1.0000:  FALSE
n...(...n...:      0.3017:         543:           0:           1:           0:      1.0000:  FALSE
n...........:      0.8945:         544:          17:          19:          22:      0.0021:  TRUE
n...1...(...:      0.0470:         545:           4:           3:           5:      1.0000:  FALSE
n...1.......:     -0.5569:         546:          10:          13:          14:      0.0025:  TRUE
n...1...C...:      0.2069:         547:           1:           0:           0:      1.0000:  FALSE
n...1...c...:      3.5429:         548:           5:          10:          14:      1.0000:  FALSE
n...1...n...:      0.4325:         549:           1:           1:           0:      1.0000:  FALSE
n...2...(...:      0.2658:         550:           1:           0:           3:      1.0000:  FALSE
n...2.......:     -1.1684:         551:           5:           4:           6:      1.0000:  FALSE
n...2...c...:      0.1779:         552:           4:           3:           6:      1.0000:  FALSE
n...2...n...:      0.0216:         553:           1:           1:           0:      1.0000:  FALSE
n...3.......:      0.3649:         554:           1:           2:           1:      1.0000:  FALSE
n...3...c...:      0.0294:         555:           1:           1:           1:      1.0000:  FALSE
n...3...n...:      0.3439:         556:           0:           1:           0:      1.0000:  FALSE
n...4.......:      0.4069:         557:           1:           0:           0:      1.0000:  FALSE
n...4...c...:      0.2197:         558:           1:           0:           0:      1.0000:  FALSE
n...C...(...:      0.3234:         559:           2:           3:           4:      1.0000:  FALSE
n...C.......:      0.3247:         560:           2:           3:           4:      1.0000:  FALSE
n...c...(...:      0.1732:         561:           6:           8:          11:      0.0046:  TRUE
n...c.......:     -0.0839:         562:          16:          19:          22:      0.0025:  TRUE
n...c...1...:      2.2433:         563:           5:           4:           5:      1.0000:  FALSE
n...c...2...:      0.4519:         564:           5:           6:           5:      1.0000:  FALSE
n...c...3...:      0.0037:         565:           1:           2:           0:      1.0000:  FALSE
n...c...4...:      0.1813:         566:           1:           0:           0:      1.0000:  FALSE
n...c...c...:      0.1516:         567:           4:           1:           1:      1.0000:  FALSE
n...c...n...:      1.6492:         568:           5:           5:           9:      1.0000:  FALSE
n...n...(...:      0.3112:         569:           1:           0:           0:      1.0000:  FALSE
n...n.......:      0.0773:         570:           1:           0:           0:      1.0000:  FALSE
n...n...3...:      0.1166:         571:           1:           0:           0:      1.0000:  FALSE
n...s...(...:      0.4181:         572:           0:           1:           0:      1.0000:  FALSE
o...(.......:      0.2831:         573:           0:           0:           1:      1.0000:  FALSE
o...(...1...:      0.3266:         574:           0:           0:           1:      1.0000:  FALSE
o...........:      0.2418:         575:           0:           1:           1:      1.0000:  FALSE
o...2.......:      0.3743:         576:           0:           1:           0:      1.0000:  FALSE
o...c.......:      0.2560:         577:           0:           1:           1:      1.0000:  FALSE
o...c...2...:      0.3592:         578:           0:           0:           1:      1.0000:  FALSE
o...c...c...:      0.0800:         579:           0:           1:           0:      1.0000:  FALSE
s...(.......:      0.1185:         580:           0:           1:           0:      1.0000:  FALSE
s...(...C...:      0.2879:         581:           0:           1:           0:      1.0000:  FALSE
s...........:      0.2081:         582:           1:           3:           0:      1.0000:  FALSE
s...1.......:      0.2089:         583:           0:           1:           0:      1.0000:  FALSE
s...2.......:      0.4163:         584:           0:           2:           0:      1.0000:  FALSE
s...2...c...:      0.3161:         585:           0:           1:           0:      1.0000:  FALSE
s...3.......:      0.0482:         586:           0:           1:           0:      1.0000:  FALSE
s...3...c...:      0.0523:         587:           0:           1:           0:      1.0000:  FALSE
s...c...(...:      0.2524:         588:           1:           0:           0:      1.0000:  FALSE
s...c.......:      0.1236:         589:           1:           0:           0:      1.0000:  FALSE
s...c...1...:      0.0335:         590:           1:           0:           0:      1.0000:  FALSE
s...n.......:      0.3284:         591:           0:           1:           0:      1.0000:  FALSE
s...n...1...:      0.1471:         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
