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=291 NactSFk=291

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 
#...........:      1.2822:           1:           6:           3:           3:      0.0053:  TRUE
(...(...(...:      0.2799:           2:           6:           6:           5:      0.0016:  TRUE
(...(.......:      0.0030:           3:          54:          47:          59:      0.0014:  TRUE
(...........:      0.0198:           4:          90:          85:          90:      0.0002:  TRUE
(...1...(...:     -1.0237:           5:           1:           0:           4:      1.0000:  FALSE
(...2...(...:     -0.6653:           6:           2:           0:           2:      0.0111:  TRUE
(...3...(...:     -0.0294:           7:           1:           2:           7:      1.0000:  FALSE
(...4...(...:      2.2371:           8:           1:           0:           1:      1.0000:  FALSE
(...5...(...:      0.3452:           9:           0:           0:           1:      1.0000:  FALSE
(...C...#...:     -2.7937:          10:           5:           0:           2:      0.0155:  TRUE
(...C...(...:     -0.1125:          11:          45:          46:          56:      0.0018:  TRUE
(...F...(...:     -0.1010:          12:           8:           8:           5:      0.0035:  TRUE
(...Br..(...:      0.0989:          13:           0:           2:           0:      1.0000:  FALSE
(...I...(...:      0.0764:          14:           0:           1:           0:      1.0000:  FALSE
(...Cl..(...:      0.2116:          15:          31:          30:          33:      0.0006:  TRUE
(...N...#...:     -2.2079:          16:           5:           0:           1:      0.0181:  TRUE
(...N...(...:      0.5717:          17:          12:          14:          12:      0.0016:  TRUE
(...O...(...:      4.0702:          18:           3:           1:           1:      0.0086:  TRUE
(...P...(...:      0.3230:          19:           0:           1:           0:      1.0000:  FALSE
(...S...(...:     -4.2715:          20:           1:           2:           0:      1.0000:  FALSE
(...c...(...:      0.2853:          21:          12:          13:          10:      0.0022:  TRUE
(...n...(...:      0.4949:          22:           0:           1:           0:      1.0000:  FALSE
/...(.......:     -1.1520:          23:           2:           2:           8:      0.0112:  TRUE
/...........:      0.8026:          24:           4:           3:          11:      0.0097:  TRUE
/...3...(...:      0.6147:          25:           1:           0:           1:      1.0000:  FALSE
/...C...(...:      0.0440:          26:           2:           0:           5:      0.0159:  TRUE
/...Cl..(...:      0.1035:          27:           0:           0:           2:      1.0000:  FALSE
/...N...(...:      0.1170:          28:           0:           1:           0:      1.0000:  FALSE
/...P...(...:      0.2787:          29:           0:           1:           0:      1.0000:  FALSE
1...(...(...:     -0.1528:          30:           5:           6:           9:      0.0046:  TRUE
1...(.......:      0.0004:          31:          31:          31:          33:      0.0006:  TRUE
1...(.../...:      0.2646:          32:           0:           0:           1:      1.0000:  FALSE
1...........:      0.9777:          33:          84:          78:          78:      0.0004:  TRUE
1...2...(...:      0.1931:          34:           0:           1:           3:      1.0000:  FALSE
1...C...(...:      1.0989:          35:           8:          11:          10:      0.0027:  TRUE
1...Cl..(...:      1.4122:          36:           8:           3:           6:      0.0062:  TRUE
1...N...(...:     -1.2020:          37:           8:           3:           1:      0.0126:  TRUE
1...O...(...:      0.4435:          38:           0:           1:           0:      1.0000:  FALSE
1...S...(...:      2.0214:          39:           2:           3:           0:      1.0000:  TRUE
1...c...(...:      0.4852:          40:          27:          28:          20:      0.0027:  TRUE
1...c.../...:      0.1575:          41:           0:           1:           1:      1.0000:  FALSE
1...n...(...:     -1.0706:          42:           5:           7:          10:      0.0052:  TRUE
2...(...(...:      4.1381:          43:           5:           0:           1:      0.0181:  TRUE
2...(.......:     -0.2422:          44:          17:          13:          16:      0.0015:  TRUE
2...(...1...:      1.9397:          45:           1:           0:           0:      1.0000:  FALSE
2...........:      0.9468:          46:          48:          44:          38:      0.0015:  TRUE
2.../.......:      0.1268:          47:           0:           0:           1:      1.0000:  FALSE
2...1...(...:      0.2826:          48:           0:           0:           3:      1.0000:  FALSE
2...1.......:     -0.8934:          49:           3:           1:           5:      0.0098:  TRUE
2...3...(...:     -0.4709:          50:           1:           0:           0:      1.0000:  FALSE
2...C...#...:      0.3201:          51:           0:           1:           0:      1.0000:  FALSE
2...C...(...:     -1.0418:          52:           5:           6:           2:      0.0072:  TRUE
2...C...1...:     -0.9899:          53:           4:           2:           1:      0.0092:  TRUE
2...F...(...:      0.4271:          54:           0:           1:           1:      1.0000:  FALSE
2...N...(...:      2.4885:          55:           1:           4:           2:      1.0000:  FALSE
2...O...(...:      0.2730:          56:           0:           1:           0:      1.0000:  FALSE
2...c...(...:      0.5514:          57:          19:          19:          10:      0.0045:  TRUE
2...c...1...:     -0.6834:          58:           4:           3:           1:      0.0081:  TRUE
2...n...(...:     -0.5356:          59:           2:           1:           5:      0.0110:  TRUE
2...n...1...:      0.0331:          60:           2:           1:           0:      1.0000:  TRUE
2...s...1...:      0.1996:          61:           0:           1:           0:      1.0000:  FALSE
3...(.......:     -0.0450:          62:           5:           4:           9:      0.0060:  TRUE
3...(.../...:      0.1685:          63:           0:           0:           1:      1.0000:  FALSE
3...(...1...:      1.5546:          64:           1:           1:           0:      1.0000:  FALSE
3...(...2...:      0.0093:          65:           0:           0:           1:      1.0000:  FALSE
3...........:     -0.3741:          66:          14:           9:          14:      0.0028:  TRUE
3.../.......:     -0.9729:          67:           1:           0:           1:      1.0000:  FALSE
3...1...(...:      0.2993:          68:           0:           0:           1:      1.0000:  FALSE
3...1.......:      0.2937:          69:           0:           0:           1:      1.0000:  FALSE
3...2...(...:      0.1691:          70:           0:           0:           1:      1.0000:  FALSE
3...2.......:     -0.5781:          71:           1:           0:           3:      1.0000:  FALSE
3...C...(...:     -1.0624:          72:           2:           3:           7:      0.0093:  TRUE
3...C.../...:      3.8022:          73:           1:           0:           0:      1.0000:  FALSE
3...C...2...:      0.2174:          74:           0:           1:           0:      1.0000:  FALSE
3...N...(...:      0.2855:          75:           0:           2:           0:      1.0000:  FALSE
3...O...(...:      0.2661:          76:           0:           1:           0:      1.0000:  FALSE
3...c...(...:     -0.4542:          77:           5:           2:           3:      0.0063:  TRUE
3...c...1...:      1.3659:          78:           2:           1:           0:      1.0000:  TRUE
3...s...2...:      0.0141:          79:           0:           1:           0:      1.0000:  FALSE
4...(.......:      0.5154:          80:           1:           1:           2:      1.0000:  FALSE
4...........:     -0.2411:          81:           4:           2:           2:      0.0053:  TRUE
4...2...(...:      0.0170:          82:           0:           0:           1:      1.0000:  FALSE
4...2.......:     -0.3342:          83:           1:           0:           1:      1.0000:  FALSE
4...2...3...:     -0.5212:          84:           1:           0:           0:      1.0000:  FALSE
4...C...(...:     -0.3891:          85:           1:           1:           1:      1.0000:  FALSE
4...C...3...:      0.5838:          86:           1:           0:           0:      1.0000:  FALSE
4...N...(...:      0.3876:          87:           0:           1:           0:      1.0000:  FALSE
4...O...(...:      0.3694:          88:           0:           1:           0:      1.0000:  FALSE
4...O...4...:      0.3164:          89:           0:           0:           1:      1.0000:  FALSE
4...c...(...:     -0.0531:          90:           1:           0:           0:      1.0000:  FALSE
4...c...2...:      0.4926:          91:           0:           1:           0:      1.0000:  FALSE
4...n...(...:     -0.7183:          92:           1:           0:           0:      1.0000:  FALSE
5...(.......:      0.4064:          93:           0:           0:           1:      1.0000:  FALSE
5...........:      0.1508:          94:           1:           0:           1:      1.0000:  FALSE
5...3.......:     -0.2520:          95:           1:           0:           1:      1.0000:  FALSE
5...3...1...:      0.0350:          96:           0:           0:           1:      1.0000:  FALSE
5...4.......:      0.1127:          97:           1:           0:           0:      1.0000:  FALSE
5...O...4...:      1.9540:          98:           1:           0:           0:      1.0000:  FALSE
=...(...(...:     -0.3082:          99:          11:          11:           7:      0.0034:  TRUE
=...(.......:      0.2580:         100:          55:          56:          58:      0.0006:  TRUE
=...(...1...:      0.2578:         101:           1:           0:           0:      1.0000:  FALSE
=...........:      0.6441:         102:          68:          64:          68:      0.0002:  TRUE
=...1...(...:      0.0329:         103:           0:           0:           1:      1.0000:  FALSE
=...1.......:      0.1177:         104:           7:           4:           3:      0.0061:  TRUE
=...2.......:     -0.0403:         105:           3:           6:           6:      0.0048:  TRUE
=...3.......:     -0.9858:         106:           2:           1:           0:      1.0000:  TRUE
=...C...(...:      0.5633:         107:          17:          13:          18:      0.0021:  TRUE
=...C.../...:      0.6291:         108:           3:           1:           7:      0.0121:  TRUE
=...C...1...:      0.2035:         109:           6:           3:           3:      0.0053:  TRUE
=...C...2...:     -2.5692:         110:           3:           1:           3:      0.0062:  TRUE
=...C...4...:      0.1412:         111:           0:           1:           0:      1.0000:  FALSE
=...N...(...:      0.4178:         112:           0:           0:           1:      1.0000:  FALSE
=...N.../...:     -0.1857:         113:           1:           3:           0:      1.0000:  FALSE
=...N...1...:      0.1501:         114:           0:           1:           1:      1.0000:  FALSE
=...N...2...:      0.2215:         115:           0:           1:           1:      1.0000:  FALSE
=...N...3...:     -0.1751:         116:           1:           0:           0:      1.0000:  FALSE
=...O...(...:      0.0668:         117:          41:          41:          40:      0.0004:  TRUE
=...P...(...:      0.7460:         118:           4:           3:           6:      0.0050:  TRUE
=...S...(...:     -0.1015:         119:          14:          19:          18:      0.0026:  TRUE
C...#.......:      0.3171:         120:           6:           3:           3:      0.0053:  TRUE
C...#...C...:      0.3361:         121:           0:           1:           2:      1.0000:  FALSE
C...(...(...:      0.7467:         122:          17:          12:          20:      0.0034:  TRUE
C...(.......:      0.0934:         123:          76:          75:          88:      0.0013:  TRUE
C...(.../...:     -1.5283:         124:           1:           2:           6:      1.0000:  FALSE
C...(...1...:      1.0606:         125:           7:           9:           6:      0.0033:  TRUE
C...(...2...:     -0.8508:         126:           5:           8:           6:      0.0040:  TRUE
C...(...3...:     -1.2609:         127:           2:           1:           3:      0.0073:  TRUE
C...(...4...:      0.2341:         128:           0:           1:           0:      1.0000:  FALSE
C...(...=...:      0.2713:         129:          30:          29:          37:      0.0018:  TRUE
C...(...C...:      0.1939:         130:          37:          37:          51:      0.0026:  TRUE
C...........:      0.1505:         131:          77:          80:          88:      0.0011:  TRUE
C.../...(...:     -0.4893:         132:           1:           1:           5:      1.0000:  FALSE
C.../.......:      0.1878:         133:           4:           1:          10:      0.0133:  TRUE
C.../...2...:      0.2189:         134:           0:           0:           1:      1.0000:  FALSE
C.../...3...:      0.6126:         135:           1:           0:           1:      1.0000:  FALSE
C.../...C...:     -0.0959:         136:           2:           0:           2:      0.0111:  TRUE
C...1...(...:     -1.3572:         137:           3:           2:           5:      0.0065:  TRUE
C...1.......:     -0.5510:         138:          22:          16:          17:      0.0020:  TRUE
C...1...2...:      1.1714:         139:           2:           1:           0:      1.0000:  TRUE
C...1...=...:      0.3476:         140:           7:           4:           3:      0.0061:  TRUE
C...1...C...:      1.1709:         141:           3:           6:           4:      0.0056:  TRUE
C...2...(...:     -0.2078:         142:           3:           3:           0:      1.0000:  TRUE
C...2.......:     -0.4148:         143:          14:          17:          12:      0.0029:  TRUE
C...2...=...:     -0.7737:         144:           3:           6:           6:      0.0048:  TRUE
C...2...C...:      2.3061:         145:           4:           3:           2:      0.0047:  TRUE
C...3...(...:      0.7834:         146:           2:           2:           7:      0.0102:  TRUE
C...3.......:      0.1579:         147:           6:           4:           7:      0.0037:  TRUE
C...3...5...:      1.4082:         148:           1:           0:           0:      1.0000:  FALSE
C...3...=...:     -0.2165:         149:           2:           1:           0:      1.0000:  TRUE
C...3...C...:      0.5435:         150:           2:           0:           0:      1.0000:  TRUE
C...4...(...:      0.4212:         151:           1:           1:           1:      1.0000:  FALSE
C...4.......:     -1.0823:         152:           2:           2:           1:      0.0048:  TRUE
C...4...2...:      0.7810:         153:           1:           0:           0:      1.0000:  FALSE
C...4...C...:      0.0878:         154:           0:           1:           0:      1.0000:  FALSE
C...=...(...:     -0.2783:         155:           4:           1:          12:      0.0143:  TRUE
C...=.......:     -0.0330:         156:          24:          17:          28:      0.0034:  TRUE
C...=...1...:      0.2076:         157:           4:           2:           2:      0.0053:  TRUE
C...=...2...:      0.5376:         158:           1:           3:           4:      1.0000:  FALSE
C...=...3...:      2.3460:         159:           2:           0:           0:      1.0000:  TRUE
C...=...C...:      0.0721:         160:           6:           2:           7:      0.0073:  TRUE
C...C...#...:      0.0611:         161:           0:           1:           2:      1.0000:  FALSE
C...C...(...:      0.0028:         162:          37:          44:          41:      0.0017:  TRUE
C...C.......:      0.0721:         163:          46:          53:          45:      0.0015:  TRUE
C...C...1...:      0.1843:         164:           6:           7:           2:      0.0078:  TRUE
C...C...2...:     -0.2215:         165:           3:           6:           3:      0.0061:  TRUE
C...C...3...:     -0.4580:         166:           2:           1:           1:      0.0053:  TRUE
C...C...=...:     -0.0650:         167:           4:           6:           4:      0.0036:  TRUE
C...C...C...:      1.0103:         168:          12:          16:           7:      0.0061:  TRUE
C...Cl..(...:      0.1437:         169:           0:           2:           0:      1.0000:  FALSE
C...N...(...:      0.6024:         170:          14:          19:          20:      0.0026:  TRUE
C...N...1...:      1.6448:         171:           4:           2:           1:      0.0092:  TRUE
C...N...2...:      4.7474:         172:           1:           0:           0:      1.0000:  FALSE
C...N...3...:      2.5735:         173:           1:           0:           0:      1.0000:  FALSE
C...N...=...:      0.3902:         174:           0:           1:           0:      1.0000:  FALSE
C...N...C...:      0.4295:         175:           0:           1:           0:      1.0000:  FALSE
C...O...(...:     -0.0408:         176:          30:          41:          45:      0.0030:  TRUE
C...O...1...:     -0.5381:         177:           4:           0:           0:      1.0000:  TRUE
C...O...2...:      0.8858:         178:           3:           1:           0:      1.0000:  TRUE
C...O...C...:      0.3687:         179:           6:           4:           2:      0.0072:  TRUE
C...S...(...:      1.1019:         180:          15:          11:           8:      0.0044:  TRUE
C...S...1...:      0.1798:         181:           0:           0:           2:      1.0000:  FALSE
C...S...2...:      0.5907:         182:           2:           0:           0:      1.0000:  TRUE
C...S...C...:      0.2849:         183:           0:           1:           3:      1.0000:  FALSE
C...\...(...:     -1.0041:         184:           1:           1:           6:      1.0000:  FALSE
C...\...C...:      0.9326:         185:           2:           1:           1:      0.0053:  TRUE
C...c...1...:     -0.8765:         186:           9:           7:           6:      0.0028:  TRUE
C...c...2...:      1.2499:         187:           2:           1:           2:      0.0043:  TRUE
C...c...3...:      1.1689:         188:           2:           0:           0:      1.0000:  TRUE
C...n...1...:      1.3382:         189:           2:           1:           4:      0.0094:  TRUE
C...n...2...:      0.3771:         190:           0:           1:           0:      1.0000:  FALSE
C...n...3...:      0.3612:         191:           0:           1:           0:      1.0000:  FALSE
F...(...(...:      0.0036:         192:           6:           5:           3:      0.0046:  TRUE
F...(.......:     -0.3474:         193:           8:           9:           5:      0.0044:  TRUE
F...(...C...:     -0.2592:         194:           6:           4:           3:      0.0049:  TRUE
F...(...F...:     -1.3674:         195:           4:           2:           2:      0.0053:  TRUE
F...........:      0.1063:         196:          10:           9:           6:      0.0034:  TRUE
F...2.......:      0.4504:         197:           0:           1:           2:      1.0000:  FALSE
F...C...(...:      1.7443:         198:           1:           2:           1:      1.0000:  FALSE
F...C.......:      0.0361:         199:           1:           2:           1:      1.0000:  FALSE
F...c...1...:     -0.7869:         200:           2:           0:           0:      1.0000:  TRUE
F...c...3...:      1.3276:         201:           1:           0:           0:      1.0000:  FALSE
Br..(.......:      0.3006:         202:           0:           2:           0:      1.0000:  FALSE
Br..........:      0.8176:         203:           1:           5:           2:      1.0000:  FALSE
Br..1.......:     -1.2207:         204:           1:           1:           0:      1.0000:  FALSE
Br..2.......:      0.4492:         205:           0:           0:           1:      1.0000:  FALSE
Br..C.......:      0.2529:         206:           0:           1:           0:      1.0000:  FALSE
Br..C...2...:      0.0203:         207:           0:           1:           0:      1.0000:  FALSE
Br..\...C...:      0.1207:         208:           0:           0:           1:      1.0000:  FALSE
Br..c...1...:      0.2070:         209:           0:           1:           0:      1.0000:  FALSE
I...(.......:      0.4747:         210:           0:           1:           0:      1.0000:  FALSE
I...........:      0.6139:         211:           1:           1:           0:      1.0000:  FALSE
I...2.......:      1.5936:         212:           1:           0:           0:      1.0000:  FALSE
Cl..(...(...:      0.4352:         213:           7:           8:           5:      0.0036:  TRUE
Cl..(.......:     -0.0136:         214:          34:          33:          36:      0.0006:  TRUE
Cl..(...1...:      1.7261:         215:           4:           1:           5:      0.0088:  TRUE
Cl..(...2...:      0.2388:         216:           2:           2:           6:      0.0090:  TRUE
Cl..(...3...:      0.0244:         217:           2:           2:           6:      0.0090:  TRUE
Cl..(...4...:      0.2280:         218:           1:           0:           2:      1.0000:  FALSE
Cl..(...5...:      0.3503:         219:           0:           0:           1:      1.0000:  FALSE
Cl..(...=...:      0.7063:         220:           3:           0:           2:      0.0130:  TRUE
Cl..(...C...:      0.8225:         221:          10:          13:          11:      0.0024:  TRUE
Cl..(...F...:      1.0963:         222:           1:           1:           0:      1.0000:  FALSE
Cl..(...Cl..:      0.1991:         223:           3:           8:           6:      0.0070:  TRUE
Cl..........:      0.3789:         224:          47:          39:          48:      0.0013:  TRUE
Cl../...(...:      0.3299:         225:           0:           0:           2:      1.0000:  FALSE
Cl../.......:      0.4037:         226:           0:           0:           2:      1.0000:  FALSE
Cl../...C...:      0.1012:         227:           0:           0:           1:      1.0000:  FALSE
Cl..1...(...:      1.2850:         228:           3:           1:           0:      1.0000:  TRUE
Cl..1.......:      0.7311:         229:          16:          11:          10:      0.0034:  TRUE
Cl..1...C...:      0.2293:         230:           0:           0:           1:      1.0000:  FALSE
Cl..2.......:      0.7554:         231:           2:           0:           3:      0.0133:  TRUE
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Cl..5.......:      0.2858:         233:           0:           0:           1:      1.0000:  FALSE
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c...3...Cl..:      0.4173:         472:           0:           1:           0:      1.0000:  FALSE
c...3...N...:      0.6247:         473:           1:           0:           0:      1.0000:  FALSE
c...3...c...:      0.1963:         474:           8:           4:           4:      0.0053:  TRUE
c...4.......:      0.3642:         475:           2:           1:           0:      1.0000:  TRUE
c...4...N...:      0.3882:         476:           0:           1:           0:      1.0000:  FALSE
c...4...c...:     -0.0365:         477:           1:           0:           0:      1.0000:  FALSE
c...C...#...:      0.2813:         478:           1:           1:           0:      1.0000:  FALSE
c...C...(...:     -0.2746:         479:           2:           1:           3:      0.0073:  TRUE
c...C.......:     -1.2388:         480:          13:           8:           7:      0.0045:  TRUE
c...C...C...:      2.9853:         481:           2:           1:           0:      1.0000:  TRUE
c...C...N...:      0.3200:         482:           0:           1:           0:      1.0000:  FALSE
c...C...O...:      0.0203:         483:           0:           0:           2:      1.0000:  FALSE
c...C...S...:     -1.3728:         484:           1:           0:           2:      1.0000:  FALSE
c...F.......:     -1.4946:         485:           3:           0:           0:      1.0000:  TRUE
c...Br......:      0.0410:         486:           0:           1:           0:      1.0000:  FALSE
c...Cl......:     -0.1660:         487:          19:          17:          23:      0.0020:  TRUE
c...N...(...:     -0.6034:         488:           4:           1:           0:      1.0000:  TRUE
c...N.......:      0.7277:         489:           7:           2:           3:      0.0088:  TRUE
c...N...1...:      0.9993:         490:           1:           0:           0:      1.0000:  FALSE
c...N...=...:      0.2112:         491:           0:           1:           1:      1.0000:  FALSE
c...O...(...:     -1.5312:         492:          11:           8:          11:      0.0020:  TRUE
c...O.......:      1.0144:         493:          16:          16:          18:      0.0010:  TRUE
c...O...2...:     -0.4061:         494:           2:           0:           2:      0.0111:  TRUE
c...O...C...:     -0.3369:         495:           1:           9:           5:      1.0000:  FALSE
c...S...(...:      0.2256:         496:           0:           1:           0:      1.0000:  FALSE
c...S.......:      0.5348:         497:           1:           4:           3:      1.0000:  FALSE
c...S...C...:      1.0929:         498:           1:           3:           3:      1.0000:  FALSE
c...c...(...:      0.4936:         499:          50:          50:          45:      0.0010:  TRUE
c...c.......:      0.1785:         500:          67:          64:          56:      0.0012:  TRUE
c...c...1...:      0.1909:         501:          50:          53:          48:      0.0010:  TRUE
c...c...2...:      0.1466:         502:          36:          30:          23:      0.0031:  TRUE
c...c...3...:      1.2157:         503:           8:           4:           4:      0.0053:  TRUE
c...c...4...:     -0.3619:         504:           1:           0:           0:      1.0000:  FALSE
c...c...c...:     -0.1152:         505:          48:          48:          47:      0.0004:  TRUE
c...n...(...:      1.4365:         506:           4:           6:          12:      0.0082:  TRUE
c...n...1...:     -0.6836:         507:           7:          10:          14:      0.0051:  TRUE
c...n...2...:      0.5139:         508:           2:           3:           6:      0.0082:  TRUE
c...n...3...:      0.4880:         509:           0:           2:           1:      1.0000:  FALSE
c...n...4...:     -0.3518:         510:           1:           0:           0:      1.0000:  FALSE
c...n...c...:      0.2453:         511:           9:           6:           9:      0.0026:  TRUE
c...o...(...:      0.3247:         512:           0:           0:           1:      1.0000:  FALSE
c...o...2...:      0.3649:         513:           0:           1:           0:      1.0000:  FALSE
c...s...c...:      2.5848:         514:           1:           0:           0:      1.0000:  FALSE
[xyx10].....:     -1.8819:         515:           2:           1:           0:      1.0000:  TRUE
[xyx11].....:      0.0715:         516:           0:           0:           2:      1.0000:  FALSE
[xyx12].....:      0.2999:         517:           0:           0:           1:      1.0000:  FALSE
[xyx0]......:     -0.2090:         518:           7:           5:           5:      0.0024:  TRUE
[xyx1]......:      0.6847:         519:          16:          16:          11:      0.0029:  TRUE
[xyx2]......:      0.9038:         520:          17:          15:          15:      0.0008:  TRUE
[xyx3]......:      0.0438:         521:          16:          18:          17:      0.0013:  TRUE
[xyx4]......:      1.1638:         522:           5:          14:          10:      0.0073:  TRUE
[xyx5]......:      0.7763:         523:          10:           9:          14:      0.0032:  TRUE
[xyx6]......:     -0.1527:         524:          12:           3:           7:      0.0087:  TRUE
[xyx7]......:      0.9609:         525:           5:           4:           3:      0.0035:  TRUE
[xyx8]......:     -0.8421:         526:           2:           1:           3:      0.0073:  TRUE
[xyx9]......:      0.3184:         527:           0:           1:           2:      1.0000:  FALSE
[xyyx0].....:     -0.0310:         528:          78:          80:          83:      0.0006:  TRUE
[xyyx1].....:      1.2714:         529:          12:           5:           7:      0.0061:  TRUE
[xyyx2].....:      0.3411:         530:           1:           2:           0:      1.0000:  FALSE
[xyyx3].....:      0.3703:         531:           1:           0:           0:      1.0000:  FALSE
[xyzyx0]....:      0.6725:         532:          70:          72:          68:      0.0007:  TRUE
[xyzyx1]....:      0.6198:         533:          20:          12:          15:      0.0034:  TRUE
[xyzyx2]....:      1.9157:         534:           2:           2:           5:      0.0075:  TRUE
[xyzyx3]....:      0.4568:         535:           0:           0:           2:      1.0000:  FALSE
[xyzyx4]....:      0.2495:         536:           0:           1:           0:      1.0000:  FALSE
n...(.......:      0.1866:         537:           9:           9:          16:      0.0047:  TRUE
n...(...1...:     -1.1487:         538:           1:           1:           3:      1.0000:  FALSE
n...(...3...:     -0.2591:         539:           1:           0:           0:      1.0000:  FALSE
n...(...C...:     -0.3514:         540:           7:           7:          11:      0.0037:  TRUE
n...(...Cl..:     -0.1766:         541:           2:           0:           4:      0.0148:  TRUE
n...(...c...:      0.0913:         542:           2:           1:           1:      0.0053:  TRUE
n...(...n...:      0.1380:         543:           0:           1:           0:      1.0000:  FALSE
n...........:      0.0372:         544:          17:          19:          22:      0.0021:  TRUE
n...1...(...:     -0.2377:         545:           4:           3:           5:      0.0035:  TRUE
n...1.......:      0.0999:         546:          10:          13:          14:      0.0025:  TRUE
n...1...C...:      2.3643:         547:           1:           0:           0:      1.0000:  FALSE
n...1...c...:      1.0417:         548:           5:          10:          14:      0.0070:  TRUE
n...1...n...:      1.4384:         549:           1:           1:           0:      1.0000:  FALSE
n...2...(...:      0.7723:         550:           1:           0:           3:      1.0000:  FALSE
n...2.......:     -0.5881:         551:           5:           4:           6:      0.0028:  TRUE
n...2...c...:     -1.0038:         552:           4:           3:           6:      0.0050:  TRUE
n...2...n...:      1.3490:         553:           1:           1:           0:      1.0000:  FALSE
n...3.......:      0.2252:         554:           1:           2:           1:      1.0000:  FALSE
n...3...c...:      0.9553:         555:           1:           1:           1:      1.0000:  FALSE
n...3...n...:      0.3636:         556:           0:           1:           0:      1.0000:  FALSE
n...4.......:     -0.5170:         557:           1:           0:           0:      1.0000:  FALSE
n...4...c...:     -0.0841:         558:           1:           0:           0:      1.0000:  FALSE
n...C...(...:      1.0182:         559:           2:           3:           4:      0.0050:  TRUE
n...C.......:      0.5771:         560:           2:           3:           4:      0.0050:  TRUE
n...c...(...:      0.7491:         561:           6:           8:          11:      0.0046:  TRUE
n...c.......:      0.8400:         562:          16:          19:          22:      0.0025:  TRUE
n...c...1...:     -0.1550:         563:           5:           4:           5:      0.0014:  TRUE
n...c...2...:     -0.2964:         564:           5:           6:           5:      0.0018:  TRUE
n...c...3...:      1.3043:         565:           1:           2:           0:      1.0000:  FALSE
n...c...4...:     -0.8685:         566:           1:           0:           0:      1.0000:  FALSE
n...c...c...:     -1.1993:         567:           4:           1:           1:      0.0108:  TRUE
n...c...n...:      0.6986:         568:           5:           5:           9:      0.0048:  TRUE
n...n...(...:     -0.3246:         569:           1:           0:           0:      1.0000:  FALSE
n...n.......:      1.7831:         570:           1:           0:           0:      1.0000:  FALSE
n...n...3...:      2.8792:         571:           1:           0:           0:      1.0000:  FALSE
n...s...(...:      0.3302:         572:           0:           1:           0:      1.0000:  FALSE
o...(.......:      0.2299:         573:           0:           0:           1:      1.0000:  FALSE
o...(...1...:      0.4832:         574:           0:           0:           1:      1.0000:  FALSE
o...........:      0.3333:         575:           0:           1:           1:      1.0000:  FALSE
o...2.......:      0.1456:         576:           0:           1:           0:      1.0000:  FALSE
o...c.......:      0.4639:         577:           0:           1:           1:      1.0000:  FALSE
o...c...2...:      0.4767:         578:           0:           0:           1:      1.0000:  FALSE
o...c...c...:      0.3555:         579:           0:           1:           0:      1.0000:  FALSE
s...(.......:      0.0434:         580:           0:           1:           0:      1.0000:  FALSE
s...(...C...:      0.3813:         581:           0:           1:           0:      1.0000:  FALSE
s...........:     -1.9752:         582:           1:           3:           0:      1.0000:  FALSE
s...1.......:      0.2953:         583:           0:           1:           0:      1.0000:  FALSE
s...2.......:      0.0178:         584:           0:           2:           0:      1.0000:  FALSE
s...2...c...:      0.3340:         585:           0:           1:           0:      1.0000:  FALSE
s...3.......:      0.2948:         586:           0:           1:           0:      1.0000:  FALSE
s...3...c...:      0.2431:         587:           0:           1:           0:      1.0000:  FALSE
s...c...(...:     -0.3399:         588:           1:           0:           0:      1.0000:  FALSE
s...c.......:      0.6573:         589:           1:           0:           0:      1.0000:  FALSE
s...c...1...:      1.1757:         590:           1:           0:           0:      1.0000:  FALSE
s...n.......:      0.1842:         591:           0:           1:           0:      1.0000:  FALSE
s...n...1...:      0.3508:         592:           0:           1:           0:      1.0000:  FALSE
Threshold=1 Number of SMILES Attributes(SA)=592 Number of active SA=291

* List of attributes which are absent in invisible training set and not blocked:
   1 (...2...(...
   2 (...C...#...
   3 (...N...#...
   4 /...C...(...
   5 2...(...(...
   6 C.../...C...
   7 C...3...C...
   8 C...=...3...
   9 C...O...1...
  10 C...S...2...
  11 C...c...3...
  12 F...c...1...
  13 Cl..(...=...
  14 Cl..2.......
  15 Cl..C...1...
  16 Cl..\...C...
  17 N...(...(...
  18 S...2.......
  19 \...C...=...
  20 \...Cl......
  21 c...2...Cl..
  22 c...F.......
  23 c...O...2...
  24 n...(...Cl..

* List of attributes which are absent in calibration set and not blocked:
   1 1...S...(...
   2 2...n...1...
   3 3...c...1...
   4 =...3.......
   5 C...1...2...
   6 C...2...(...
   7 C...3...=...
   8 C...3...C...
   9 C...=...3...
  10 C...O...1...
  11 C...O...2...
  12 C...S...2...
  13 C...c...3...
  14 F...c...1...
  15 Cl..1...(...
  16 N...3.......
  17 S...(...=...
  18 S...2.......
  19 S...=...O...
  20 c...1...N...
  21 c...4.......
  22 c...C...C...
  23 c...F.......
  24 c...N...(...
  25 [xyx10].....

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