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 
#...........:      1.4407:           1:           6:           3:           3:      1.0000:  FALSE
(...(...(...:     -0.6848:           2:           6:           6:           5:      1.0000:  FALSE
(...(.......:      0.8160:           3:          54:          47:          59:      0.0014:  TRUE
(...........:     -0.2137:           4:          90:          85:          90:      0.0002:  TRUE
(...1...(...:      0.4034:           5:           1:           0:           4:      1.0000:  FALSE
(...2...(...:      0.4036:           6:           2:           0:           2:      1.0000:  FALSE
(...3...(...:      0.0732:           7:           1:           2:           7:      1.0000:  FALSE
(...4...(...:      0.4920:           8:           1:           0:           1:      1.0000:  FALSE
(...5...(...:      0.4462:           9:           0:           0:           1:      1.0000:  FALSE
(...C...#...:      0.3534:          10:           5:           0:           2:      1.0000:  FALSE
(...C...(...:      0.1852:          11:          45:          46:          56:      0.0018:  TRUE
(...F...(...:     -0.6692:          12:           8:           8:           5:      0.0035:  TRUE
(...Br..(...:      0.2779:          13:           0:           2:           0:      1.0000:  FALSE
(...I...(...:      0.1206:          14:           0:           1:           0:      1.0000:  FALSE
(...Cl..(...:     -0.2909:          15:          31:          30:          33:      0.0006:  TRUE
(...N...#...:      0.3385:          16:           5:           0:           1:      1.0000:  FALSE
(...N...(...:      1.2722:          17:          12:          14:          12:      0.0016:  TRUE
(...O...(...:      0.0345:          18:           3:           1:           1:      1.0000:  FALSE
(...P...(...:      0.0069:          19:           0:           1:           0:      1.0000:  FALSE
(...S...(...:      0.3452:          20:           1:           2:           0:      1.0000:  FALSE
(...c...(...:     -0.2315:          21:          12:          13:          10:      0.0022:  TRUE
(...n...(...:      0.3322:          22:           0:           1:           0:      1.0000:  FALSE
/...(.......:      0.0778:          23:           2:           2:           8:      1.0000:  FALSE
/...........:      0.0608:          24:           4:           3:          11:      1.0000:  FALSE
/...3...(...:      0.4159:          25:           1:           0:           1:      1.0000:  FALSE
/...C...(...:      0.3427:          26:           2:           0:           5:      1.0000:  FALSE
/...Cl..(...:      0.1824:          27:           0:           0:           2:      1.0000:  FALSE
/...N...(...:      0.0887:          28:           0:           1:           0:      1.0000:  FALSE
/...P...(...:      0.0320:          29:           0:           1:           0:      1.0000:  FALSE
1...(...(...:      0.3691:          30:           5:           6:           9:      1.0000:  FALSE
1...(.......:      0.7993:          31:          31:          31:          33:      0.0006:  TRUE
1...(.../...:      0.4895:          32:           0:           0:           1:      1.0000:  FALSE
1...........:      0.3583:          33:          84:          78:          78:      0.0004:  TRUE
1...2...(...:      0.2639:          34:           0:           1:           3:      1.0000:  FALSE
1...C...(...:      0.7775:          35:           8:          11:          10:      0.0027:  TRUE
1...Cl..(...:      0.9136:          36:           8:           3:           6:      0.0062:  TRUE
1...N...(...:      0.3549:          37:           8:           3:           1:      0.0126:  TRUE
1...O...(...:      0.1468:          38:           0:           1:           0:      1.0000:  FALSE
1...S...(...:      0.3813:          39:           2:           3:           0:      1.0000:  FALSE
1...c...(...:      0.3598:          40:          27:          28:          20:      0.0027:  TRUE
1...c.../...:      0.4604:          41:           0:           1:           1:      1.0000:  FALSE
1...n...(...:      0.3880:          42:           5:           7:          10:      1.0000:  FALSE
2...(...(...:      0.2564:          43:           5:           0:           1:      1.0000:  FALSE
2...(.......:     -1.0927:          44:          17:          13:          16:      0.0015:  TRUE
2...(...1...:      0.1761:          45:           1:           0:           0:      1.0000:  FALSE
2...........:      0.4910:          46:          48:          44:          38:      0.0015:  TRUE
2.../.......:      0.1399:          47:           0:           0:           1:      1.0000:  FALSE
2...1...(...:      0.2566:          48:           0:           0:           3:      1.0000:  FALSE
2...1.......:      0.1442:          49:           3:           1:           5:      1.0000:  FALSE
2...3...(...:      0.0419:          50:           1:           0:           0:      1.0000:  FALSE
2...C...#...:      0.2442:          51:           0:           1:           0:      1.0000:  FALSE
2...C...(...:      0.3410:          52:           5:           6:           2:      1.0000:  FALSE
2...C...1...:      0.3323:          53:           4:           2:           1:      1.0000:  FALSE
2...F...(...:      0.2716:          54:           0:           1:           1:      1.0000:  FALSE
2...N...(...:      0.4129:          55:           1:           4:           2:      1.0000:  FALSE
2...O...(...:      0.2577:          56:           0:           1:           0:      1.0000:  FALSE
2...c...(...:      0.2031:          57:          19:          19:          10:      0.0045:  TRUE
2...c...1...:      0.4388:          58:           4:           3:           1:      1.0000:  FALSE
2...n...(...:      0.3882:          59:           2:           1:           5:      1.0000:  FALSE
2...n...1...:      0.2010:          60:           2:           1:           0:      1.0000:  FALSE
2...s...1...:      0.1230:          61:           0:           1:           0:      1.0000:  FALSE
3...(.......:      0.3635:          62:           5:           4:           9:      1.0000:  FALSE
3...(.../...:      0.0900:          63:           0:           0:           1:      1.0000:  FALSE
3...(...1...:      0.1203:          64:           1:           1:           0:      1.0000:  FALSE
3...(...2...:      0.1486:          65:           0:           0:           1:      1.0000:  FALSE
3...........:     -0.0222:          66:          14:           9:          14:      0.0028:  TRUE
3.../.......:      0.0847:          67:           1:           0:           1:      1.0000:  FALSE
3...1...(...:      0.0925:          68:           0:           0:           1:      1.0000:  FALSE
3...1.......:      0.2556:          69:           0:           0:           1:      1.0000:  FALSE
3...2...(...:      0.4282:          70:           0:           0:           1:      1.0000:  FALSE
3...2.......:      0.4859:          71:           1:           0:           3:      1.0000:  FALSE
3...C...(...:      0.2428:          72:           2:           3:           7:      1.0000:  FALSE
3...C.../...:      0.1817:          73:           1:           0:           0:      1.0000:  FALSE
3...C...2...:      0.1958:          74:           0:           1:           0:      1.0000:  FALSE
3...N...(...:      0.4521:          75:           0:           2:           0:      1.0000:  FALSE
3...O...(...:      0.2891:          76:           0:           1:           0:      1.0000:  FALSE
3...c...(...:      0.1916:          77:           5:           2:           3:      1.0000:  FALSE
3...c...1...:      0.4301:          78:           2:           1:           0:      1.0000:  FALSE
3...s...2...:      0.4121:          79:           0:           1:           0:      1.0000:  FALSE
4...(.......:      0.4073:          80:           1:           1:           2:      1.0000:  FALSE
4...........:      0.0889:          81:           4:           2:           2:      1.0000:  FALSE
4...2...(...:      0.0010:          82:           0:           0:           1:      1.0000:  FALSE
4...2.......:      0.2118:          83:           1:           0:           1:      1.0000:  FALSE
4...2...3...:      0.0262:          84:           1:           0:           0:      1.0000:  FALSE
4...C...(...:      0.4731:          85:           1:           1:           1:      1.0000:  FALSE
4...C...3...:      0.2020:          86:           1:           0:           0:      1.0000:  FALSE
4...N...(...:      0.3671:          87:           0:           1:           0:      1.0000:  FALSE
4...O...(...:      0.4137:          88:           0:           1:           0:      1.0000:  FALSE
4...O...4...:      0.4440:          89:           0:           0:           1:      1.0000:  FALSE
4...c...(...:      0.4091:          90:           1:           0:           0:      1.0000:  FALSE
4...c...2...:      0.4788:          91:           0:           1:           0:      1.0000:  FALSE
4...n...(...:      0.1085:          92:           1:           0:           0:      1.0000:  FALSE
5...(.......:      0.2866:          93:           0:           0:           1:      1.0000:  FALSE
5...........:      0.0289:          94:           1:           0:           1:      1.0000:  FALSE
5...3.......:      0.1509:          95:           1:           0:           1:      1.0000:  FALSE
5...3...1...:      0.1473:          96:           0:           0:           1:      1.0000:  FALSE
5...4.......:      0.4199:          97:           1:           0:           0:      1.0000:  FALSE
5...O...4...:      0.4935:          98:           1:           0:           0:      1.0000:  FALSE
=...(...(...:     -1.3431:          99:          11:          11:           7:      0.0034:  TRUE
=...(.......:      0.3850:         100:          55:          56:          58:      0.0006:  TRUE
=...(...1...:      0.2175:         101:           1:           0:           0:      1.0000:  FALSE
=...........:      0.4285:         102:          68:          64:          68:      0.0002:  TRUE
=...1...(...:      0.0588:         103:           0:           0:           1:      1.0000:  FALSE
=...1.......:      0.1090:         104:           7:           4:           3:      0.0061:  TRUE
=...2.......:      0.4043:         105:           3:           6:           6:      1.0000:  FALSE
=...3.......:      0.0251:         106:           2:           1:           0:      1.0000:  FALSE
=...C...(...:     -0.0421:         107:          17:          13:          18:      0.0021:  TRUE
=...C.../...:      0.4834:         108:           3:           1:           7:      1.0000:  FALSE
=...C...1...:      1.7831:         109:           6:           3:           3:      1.0000:  FALSE
=...C...2...:      0.0054:         110:           3:           1:           3:      1.0000:  FALSE
=...C...4...:      0.4996:         111:           0:           1:           0:      1.0000:  FALSE
=...N...(...:      0.0590:         112:           0:           0:           1:      1.0000:  FALSE
=...N.../...:      0.0542:         113:           1:           3:           0:      1.0000:  FALSE
=...N...1...:      0.1753:         114:           0:           1:           1:      1.0000:  FALSE
=...N...2...:      0.1742:         115:           0:           1:           1:      1.0000:  FALSE
=...N...3...:      0.0909:         116:           1:           0:           0:      1.0000:  FALSE
=...O...(...:     -0.1208:         117:          41:          41:          40:      0.0004:  TRUE
=...P...(...:      0.3734:         118:           4:           3:           6:      1.0000:  FALSE
=...S...(...:      0.3891:         119:          14:          19:          18:      0.0026:  TRUE
C...#.......:     -1.6535:         120:           6:           3:           3:      1.0000:  FALSE
C...#...C...:      0.3429:         121:           0:           1:           2:      1.0000:  FALSE
C...(...(...:      0.1176:         122:          17:          12:          20:      0.0034:  TRUE
C...(.......:     -0.0666:         123:          76:          75:          88:      0.0013:  TRUE
C...(.../...:      0.3884:         124:           1:           2:           6:      1.0000:  FALSE
C...(...1...:     -0.0494:         125:           7:           9:           6:      0.0033:  TRUE
C...(...2...:      0.2638:         126:           5:           8:           6:      1.0000:  FALSE
C...(...3...:      0.4993:         127:           2:           1:           3:      1.0000:  FALSE
C...(...4...:      0.3379:         128:           0:           1:           0:      1.0000:  FALSE
C...(...=...:      0.5791:         129:          30:          29:          37:      0.0018:  TRUE
C...(...C...:      0.3362:         130:          37:          37:          51:      0.0026:  TRUE
C...........:     -0.0448:         131:          77:          80:          88:      0.0011:  TRUE
C.../...(...:      0.1014:         132:           1:           1:           5:      1.0000:  FALSE
C.../.......:      0.3357:         133:           4:           1:          10:      1.0000:  FALSE
C.../...2...:      0.3024:         134:           0:           0:           1:      1.0000:  FALSE
C.../...3...:      0.3162:         135:           1:           0:           1:      1.0000:  FALSE
C.../...C...:      0.4958:         136:           2:           0:           2:      1.0000:  FALSE
C...1...(...:      0.2184:         137:           3:           2:           5:      1.0000:  FALSE
C...1.......:     -0.4171:         138:          22:          16:          17:      0.0020:  TRUE
C...1...2...:      0.2754:         139:           2:           1:           0:      1.0000:  FALSE
C...1...=...:      0.4194:         140:           7:           4:           3:      0.0061:  TRUE
C...1...C...:      0.4470:         141:           3:           6:           4:      1.0000:  FALSE
C...2...(...:      0.2423:         142:           3:           3:           0:      1.0000:  FALSE
C...2.......:      0.0274:         143:          14:          17:          12:      0.0029:  TRUE
C...2...=...:      0.2832:         144:           3:           6:           6:      1.0000:  FALSE
C...2...C...:      0.3543:         145:           4:           3:           2:      1.0000:  FALSE
C...3...(...:      0.2921:         146:           2:           2:           7:      1.0000:  FALSE
C...3.......:     -1.3592:         147:           6:           4:           7:      1.0000:  FALSE
C...3...5...:      0.2663:         148:           1:           0:           0:      1.0000:  FALSE
C...3...=...:      0.2523:         149:           2:           1:           0:      1.0000:  FALSE
C...3...C...:      0.4258:         150:           2:           0:           0:      1.0000:  FALSE
C...4...(...:      0.2359:         151:           1:           1:           1:      1.0000:  FALSE
C...4.......:      0.0480:         152:           2:           2:           1:      1.0000:  FALSE
C...4...2...:      0.0456:         153:           1:           0:           0:      1.0000:  FALSE
C...4...C...:      0.2091:         154:           0:           1:           0:      1.0000:  FALSE
C...=...(...:      0.0802:         155:           4:           1:          12:      1.0000:  FALSE
C...=.......:      0.2621:         156:          24:          17:          28:      0.0034:  TRUE
C...=...1...:      0.1428:         157:           4:           2:           2:      1.0000:  FALSE
C...=...2...:      0.1413:         158:           1:           3:           4:      1.0000:  FALSE
C...=...3...:      0.2309:         159:           2:           0:           0:      1.0000:  FALSE
C...=...C...:     -0.8671:         160:           6:           2:           7:      1.0000:  FALSE
C...C...#...:      0.2289:         161:           0:           1:           2:      1.0000:  FALSE
C...C...(...:      0.5216:         162:          37:          44:          41:      0.0017:  TRUE
C...C.......:      0.1296:         163:          46:          53:          45:      0.0015:  TRUE
C...C...1...:      0.8869:         164:           6:           7:           2:      1.0000:  FALSE
C...C...2...:      0.3951:         165:           3:           6:           3:      1.0000:  FALSE
C...C...3...:      0.1510:         166:           2:           1:           1:      1.0000:  FALSE
C...C...=...:      0.2894:         167:           4:           6:           4:      1.0000:  FALSE
C...C...C...:      0.6077:         168:          12:          16:           7:      0.0061:  TRUE
C...Cl..(...:      0.1736:         169:           0:           2:           0:      1.0000:  FALSE
C...N...(...:      0.9817:         170:          14:          19:          20:      0.0026:  TRUE
C...N...1...:      0.0550:         171:           4:           2:           1:      1.0000:  FALSE
C...N...2...:      0.1459:         172:           1:           0:           0:      1.0000:  FALSE
C...N...3...:      0.4223:         173:           1:           0:           0:      1.0000:  FALSE
C...N...=...:      0.4601:         174:           0:           1:           0:      1.0000:  FALSE
C...N...C...:      0.1650:         175:           0:           1:           0:      1.0000:  FALSE
C...O...(...:      0.1116:         176:          30:          41:          45:      0.0030:  TRUE
C...O...1...:      0.4786:         177:           4:           0:           0:      1.0000:  FALSE
C...O...2...:      0.0211:         178:           3:           1:           0:      1.0000:  FALSE
C...O...C...:      1.0902:         179:           6:           4:           2:      1.0000:  FALSE
C...S...(...:     -0.5473:         180:          15:          11:           8:      0.0044:  TRUE
C...S...1...:      0.3182:         181:           0:           0:           2:      1.0000:  FALSE
C...S...2...:      0.1830:         182:           2:           0:           0:      1.0000:  FALSE
C...S...C...:      0.3493:         183:           0:           1:           3:      1.0000:  FALSE
C...\...(...:      0.0791:         184:           1:           1:           6:      1.0000:  FALSE
C...\...C...:      0.2556:         185:           2:           1:           1:      1.0000:  FALSE
C...c...1...:     -1.1481:         186:           9:           7:           6:      0.0028:  TRUE
C...c...2...:      0.2317:         187:           2:           1:           2:      1.0000:  FALSE
C...c...3...:      0.3144:         188:           2:           0:           0:      1.0000:  FALSE
C...n...1...:      0.3137:         189:           2:           1:           4:      1.0000:  FALSE
C...n...2...:      0.4470:         190:           0:           1:           0:      1.0000:  FALSE
C...n...3...:      0.2932:         191:           0:           1:           0:      1.0000:  FALSE
F...(...(...:      0.6034:         192:           6:           5:           3:      1.0000:  FALSE
F...(.......:     -0.5613:         193:           8:           9:           5:      0.0044:  TRUE
F...(...C...:      1.9742:         194:           6:           4:           3:      1.0000:  FALSE
F...(...F...:      0.2277:         195:           4:           2:           2:      1.0000:  FALSE
F...........:     -0.2235:         196:          10:           9:           6:      0.0034:  TRUE
F...2.......:      0.3012:         197:           0:           1:           2:      1.0000:  FALSE
F...C...(...:      0.1348:         198:           1:           2:           1:      1.0000:  FALSE
F...C.......:      0.2540:         199:           1:           2:           1:      1.0000:  FALSE
F...c...1...:      0.0567:         200:           2:           0:           0:      1.0000:  FALSE
F...c...3...:      0.0890:         201:           1:           0:           0:      1.0000:  FALSE
Br..(.......:      0.2674:         202:           0:           2:           0:      1.0000:  FALSE
Br..........:      0.1332:         203:           1:           5:           2:      1.0000:  FALSE
Br..1.......:      0.0761:         204:           1:           1:           0:      1.0000:  FALSE
Br..2.......:      0.1612:         205:           0:           0:           1:      1.0000:  FALSE
Br..C.......:      0.3848:         206:           0:           1:           0:      1.0000:  FALSE
Br..C...2...:      0.4797:         207:           0:           1:           0:      1.0000:  FALSE
Br..\...C...:      0.2108:         208:           0:           0:           1:      1.0000:  FALSE
Br..c...1...:      0.0943:         209:           0:           1:           0:      1.0000:  FALSE
I...(.......:      0.2577:         210:           0:           1:           0:      1.0000:  FALSE
I...........:      0.4981:         211:           1:           1:           0:      1.0000:  FALSE
I...2.......:      0.0986:         212:           1:           0:           0:      1.0000:  FALSE
Cl..(...(...:      0.2132:         213:           7:           8:           5:      0.0036:  TRUE
Cl..(.......:      0.3749:         214:          34:          33:          36:      0.0006:  TRUE
Cl..(...1...:      0.3243:         215:           4:           1:           5:      1.0000:  FALSE
Cl..(...2...:      0.3450:         216:           2:           2:           6:      1.0000:  FALSE
Cl..(...3...:      0.4914:         217:           2:           2:           6:      1.0000:  FALSE
Cl..(...4...:      0.4300:         218:           1:           0:           2:      1.0000:  FALSE
Cl..(...5...:      0.1850:         219:           0:           0:           1:      1.0000:  FALSE
Cl..(...=...:      0.4455:         220:           3:           0:           2:      1.0000:  FALSE
Cl..(...C...:      0.5747:         221:          10:          13:          11:      0.0024:  TRUE
Cl..(...F...:      0.4028:         222:           1:           1:           0:      1.0000:  FALSE
Cl..(...Cl..:      0.4462:         223:           3:           8:           6:      1.0000:  FALSE
Cl..........:      0.3817:         224:          47:          39:          48:      0.0013:  TRUE
Cl../...(...:      0.4735:         225:           0:           0:           2:      1.0000:  FALSE
Cl../.......:      0.1402:         226:           0:           0:           2:      1.0000:  FALSE
Cl../...C...:      0.4540:         227:           0:           0:           1:      1.0000:  FALSE
Cl..1...(...:      0.3807:         228:           3:           1:           0:      1.0000:  FALSE
Cl..1.......:      1.5564:         229:          16:          11:          10:      0.0034:  TRUE
Cl..1...C...:      0.4451:         230:           0:           0:           1:      1.0000:  FALSE
Cl..2.......:      0.1950:         231:           2:           0:           3:      1.0000:  FALSE
Cl..3.......:      0.1235:         232:           0:           1:           0:      1.0000:  FALSE
Cl..5.......:      0.2669:         233:           0:           0:           1:      1.0000:  FALSE
Cl..5...3...:      0.4946:         234:           0:           0:           1:      1.0000:  FALSE
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Cl..C.......:      0.2355:         236:           7:           8:           8:      0.0014:  TRUE
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c...4...c...:      0.1954:         477:           1:           0:           0:      1.0000:  FALSE
c...C...#...:      0.1192:         478:           1:           1:           0:      1.0000:  FALSE
c...C...(...:      0.4316:         479:           2:           1:           3:      1.0000:  FALSE
c...C.......:      1.9112:         480:          13:           8:           7:      0.0045:  TRUE
c...C...C...:      0.0717:         481:           2:           1:           0:      1.0000:  FALSE
c...C...N...:      0.2284:         482:           0:           1:           0:      1.0000:  FALSE
c...C...O...:      0.2529:         483:           0:           0:           2:      1.0000:  FALSE
c...C...S...:      0.1472:         484:           1:           0:           2:      1.0000:  FALSE
c...F.......:      0.4169:         485:           3:           0:           0:      1.0000:  FALSE
c...Br......:      0.2931:         486:           0:           1:           0:      1.0000:  FALSE
c...Cl......:      0.1280:         487:          19:          17:          23:      0.0020:  TRUE
c...N...(...:      0.3124:         488:           4:           1:           0:      1.0000:  FALSE
c...N.......:      2.1996:         489:           7:           2:           3:      0.0088:  TRUE
c...N...1...:      0.1379:         490:           1:           0:           0:      1.0000:  FALSE
c...N...=...:      0.3158:         491:           0:           1:           1:      1.0000:  FALSE
c...O...(...:     -1.2054:         492:          11:           8:          11:      0.0020:  TRUE
c...O.......:      1.2120:         493:          16:          16:          18:      0.0010:  TRUE
c...O...2...:      0.0481:         494:           2:           0:           2:      1.0000:  FALSE
c...O...C...:      0.0087:         495:           1:           9:           5:      1.0000:  FALSE
c...S...(...:      0.3739:         496:           0:           1:           0:      1.0000:  FALSE
c...S.......:      0.0802:         497:           1:           4:           3:      1.0000:  FALSE
c...S...C...:      0.3568:         498:           1:           3:           3:      1.0000:  FALSE
c...c...(...:      0.0744:         499:          50:          50:          45:      0.0010:  TRUE
c...c.......:      0.0220:         500:          67:          64:          56:      0.0012:  TRUE
c...c...1...:      0.3145:         501:          50:          53:          48:      0.0010:  TRUE
c...c...2...:      0.6222:         502:          36:          30:          23:      0.0031:  TRUE
c...c...3...:      0.3074:         503:           8:           4:           4:      0.0053:  TRUE
c...c...4...:      0.1320:         504:           1:           0:           0:      1.0000:  FALSE
c...c...c...:      0.1410:         505:          48:          48:          47:      0.0004:  TRUE
c...n...(...:      0.2426:         506:           4:           6:          12:      1.0000:  FALSE
c...n...1...:      0.3219:         507:           7:          10:          14:      0.0051:  TRUE
c...n...2...:      0.0411:         508:           2:           3:           6:      1.0000:  FALSE
c...n...3...:      0.3485:         509:           0:           2:           1:      1.0000:  FALSE
c...n...4...:      0.3439:         510:           1:           0:           0:      1.0000:  FALSE
c...n...c...:      0.6459:         511:           9:           6:           9:      0.0026:  TRUE
c...o...(...:      0.4603:         512:           0:           0:           1:      1.0000:  FALSE
c...o...2...:      0.1483:         513:           0:           1:           0:      1.0000:  FALSE
c...s...c...:      0.3689:         514:           1:           0:           0:      1.0000:  FALSE
[xyx10].....:      0.3084:         515:           2:           1:           0:      1.0000:  FALSE
[xyx11].....:      0.4022:         516:           0:           0:           2:      1.0000:  FALSE
[xyx12].....:      0.1856:         517:           0:           0:           1:      1.0000:  FALSE
[xyx0]......:     -0.5425:         518:           7:           5:           5:      0.0024:  TRUE
[xyx1]......:     -0.7953:         519:          16:          16:          11:      0.0029:  TRUE
[xyx2]......:     -0.5865:         520:          17:          15:          15:      0.0008:  TRUE
[xyx3]......:     -0.9105:         521:          16:          18:          17:      0.0013:  TRUE
[xyx4]......:      0.2116:         522:           5:          14:          10:      1.0000:  FALSE
[xyx5]......:      0.3732:         523:          10:           9:          14:      0.0032:  TRUE
[xyx6]......:     -0.3525:         524:          12:           3:           7:      0.0087:  TRUE
[xyx7]......:      0.3850:         525:           5:           4:           3:      1.0000:  FALSE
[xyx8]......:      0.2962:         526:           2:           1:           3:      1.0000:  FALSE
[xyx9]......:      0.0074:         527:           0:           1:           2:      1.0000:  FALSE
[xyyx0].....:      1.8985:         528:          78:          80:          83:      0.0006:  TRUE
[xyyx1].....:      1.7742:         529:          12:           5:           7:      0.0061:  TRUE
[xyyx2].....:      0.3665:         530:           1:           2:           0:      1.0000:  FALSE
[xyyx3].....:      0.0801:         531:           1:           0:           0:      1.0000:  FALSE
[xyzyx0]....:     -0.0503:         532:          70:          72:          68:      0.0007:  TRUE
[xyzyx1]....:      0.2632:         533:          20:          12:          15:      0.0034:  TRUE
[xyzyx2]....:      0.0109:         534:           2:           2:           5:      1.0000:  FALSE
[xyzyx3]....:      0.4178:         535:           0:           0:           2:      1.0000:  FALSE
[xyzyx4]....:      0.4235:         536:           0:           1:           0:      1.0000:  FALSE
n...(.......:     -0.4653:         537:           9:           9:          16:      0.0047:  TRUE
n...(...1...:      0.2317:         538:           1:           1:           3:      1.0000:  FALSE
n...(...3...:      0.4841:         539:           1:           0:           0:      1.0000:  FALSE
n...(...C...:      0.7067:         540:           7:           7:          11:      0.0037:  TRUE
n...(...Cl..:      0.2018:         541:           2:           0:           4:      1.0000:  FALSE
n...(...c...:      0.3439:         542:           2:           1:           1:      1.0000:  FALSE
n...(...n...:      0.2635:         543:           0:           1:           0:      1.0000:  FALSE
n...........:      0.0953:         544:          17:          19:          22:      0.0021:  TRUE
n...1...(...:      0.3999:         545:           4:           3:           5:      1.0000:  FALSE
n...1.......:     -0.1261:         546:          10:          13:          14:      0.0025:  TRUE
n...1...C...:      0.1586:         547:           1:           0:           0:      1.0000:  FALSE
n...1...c...:      0.2269:         548:           5:          10:          14:      1.0000:  FALSE
n...1...n...:      0.0703:         549:           1:           1:           0:      1.0000:  FALSE
n...2...(...:      0.4916:         550:           1:           0:           3:      1.0000:  FALSE
n...2.......:      0.3480:         551:           5:           4:           6:      1.0000:  FALSE
n...2...c...:      0.0109:         552:           4:           3:           6:      1.0000:  FALSE
n...2...n...:      0.1445:         553:           1:           1:           0:      1.0000:  FALSE
n...3.......:      0.0965:         554:           1:           2:           1:      1.0000:  FALSE
n...3...c...:      0.3912:         555:           1:           1:           1:      1.0000:  FALSE
n...3...n...:      0.0715:         556:           0:           1:           0:      1.0000:  FALSE
n...4.......:      0.3322:         557:           1:           0:           0:      1.0000:  FALSE
n...4...c...:      0.3332:         558:           1:           0:           0:      1.0000:  FALSE
n...C...(...:      0.3789:         559:           2:           3:           4:      1.0000:  FALSE
n...C.......:      0.3291:         560:           2:           3:           4:      1.0000:  FALSE
n...c...(...:      0.2750:         561:           6:           8:          11:      1.0000:  FALSE
n...c.......:      0.0885:         562:          16:          19:          22:      0.0025:  TRUE
n...c...1...:      0.4531:         563:           5:           4:           5:      1.0000:  FALSE
n...c...2...:      0.1790:         564:           5:           6:           5:      1.0000:  FALSE
n...c...3...:      0.1544:         565:           1:           2:           0:      1.0000:  FALSE
n...c...4...:      0.0820:         566:           1:           0:           0:      1.0000:  FALSE
n...c...c...:      0.2003:         567:           4:           1:           1:      1.0000:  FALSE
n...c...n...:      0.3449:         568:           5:           5:           9:      1.0000:  FALSE
n...n...(...:      0.0466:         569:           1:           0:           0:      1.0000:  FALSE
n...n.......:      0.2567:         570:           1:           0:           0:      1.0000:  FALSE
n...n...3...:      0.1099:         571:           1:           0:           0:      1.0000:  FALSE
n...s...(...:      0.1090:         572:           0:           1:           0:      1.0000:  FALSE
o...(.......:      0.3727:         573:           0:           0:           1:      1.0000:  FALSE
o...(...1...:      0.3540:         574:           0:           0:           1:      1.0000:  FALSE
o...........:      0.4669:         575:           0:           1:           1:      1.0000:  FALSE
o...2.......:      0.2510:         576:           0:           1:           0:      1.0000:  FALSE
o...c.......:      0.3590:         577:           0:           1:           1:      1.0000:  FALSE
o...c...2...:      0.4635:         578:           0:           0:           1:      1.0000:  FALSE
o...c...c...:      0.1436:         579:           0:           1:           0:      1.0000:  FALSE
s...(.......:      0.4084:         580:           0:           1:           0:      1.0000:  FALSE
s...(...C...:      0.4312:         581:           0:           1:           0:      1.0000:  FALSE
s...........:      0.1809:         582:           1:           3:           0:      1.0000:  FALSE
s...1.......:      0.0630:         583:           0:           1:           0:      1.0000:  FALSE
s...2.......:      0.1611:         584:           0:           2:           0:      1.0000:  FALSE
s...2...c...:      0.4507:         585:           0:           1:           0:      1.0000:  FALSE
s...3.......:      0.0653:         586:           0:           1:           0:      1.0000:  FALSE
s...3...c...:      0.0025:         587:           0:           1:           0:      1.0000:  FALSE
s...c...(...:      0.1595:         588:           1:           0:           0:      1.0000:  FALSE
s...c.......:      0.1878:         589:           1:           0:           0:      1.0000:  FALSE
s...c...1...:      0.4477:         590:           1:           0:           0:      1.0000:  FALSE
s...n.......:      0.2187:         591:           0:           1:           0:      1.0000:  FALSE
s...n...1...:      0.3387:         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
