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=204 NactSFk=204

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 
#...........:      0.7366:           1:           6:           3:           3:      0.0053:  TRUE
(...(...(...:     -0.7908:           2:           6:           6:           5:      0.0016:  TRUE
(...(.......:     -0.2236:           3:          54:          47:          59:      0.0014:  TRUE
(...........:     -0.0825:           4:          90:          85:          90:      0.0002:  TRUE
(...1...(...:         0.0:           5:           1:           0:           4:      1.0000:  FALSE
(...2...(...:         0.0:           6:           2:           0:           2:      1.0000:  FALSE
(...3...(...:         0.0:           7:           1:           2:           7:      1.0000:  FALSE
(...4...(...:         0.0:           8:           1:           0:           1:      1.0000:  FALSE
(...5...(...:         0.0:           9:           0:           0:           1:      1.0000:  FALSE
(...C...#...:     -3.2146:          10:           5:           0:           2:      0.0155:  TRUE
(...C...(...:      0.5095:          11:          45:          46:          56:      0.0018:  TRUE
(...F...(...:     -0.4434:          12:           8:           8:           5:      0.0035:  TRUE
(...Br..(...:         0.0:          13:           0:           2:           0:      1.0000:  FALSE
(...I...(...:         0.0:          14:           0:           1:           0:      1.0000:  FALSE
(...Cl..(...:      0.5843:          15:          31:          30:          33:      0.0006:  TRUE
(...N...#...:     -3.0028:          16:           5:           0:           1:      0.0181:  TRUE
(...N...(...:      0.7962:          17:          12:          14:          12:      0.0016:  TRUE
(...O...(...:         0.0:          18:           3:           1:           1:      1.0000:  FALSE
(...P...(...:         0.0:          19:           0:           1:           0:      1.0000:  FALSE
(...S...(...:         0.0:          20:           1:           2:           0:      1.0000:  FALSE
(...c...(...:      0.1265:          21:          12:          13:          10:      0.0022:  TRUE
(...n...(...:         0.0:          22:           0:           1:           0:      1.0000:  FALSE
/...(.......:         0.0:          23:           2:           2:           8:      1.0000:  FALSE
/...........:     -0.5117:          24:           4:           3:          11:      0.0097:  TRUE
/...3...(...:         0.0:          25:           1:           0:           1:      1.0000:  FALSE
/...C...(...:         0.0:          26:           2:           0:           5:      1.0000:  FALSE
/...Cl..(...:         0.0:          27:           0:           0:           2:      1.0000:  FALSE
/...N...(...:         0.0:          28:           0:           1:           0:      1.0000:  FALSE
/...P...(...:         0.0:          29:           0:           1:           0:      1.0000:  FALSE
1...(...(...:      1.3008:          30:           5:           6:           9:      0.0046:  TRUE
1...(.......:      0.8267:          31:          31:          31:          33:      0.0006:  TRUE
1...(.../...:         0.0:          32:           0:           0:           1:      1.0000:  FALSE
1...........:      0.3261:          33:          84:          78:          78:      0.0004:  TRUE
1...2...(...:         0.0:          34:           0:           1:           3:      1.0000:  FALSE
1...C...(...:      1.1849:          35:           8:          11:          10:      0.0027:  TRUE
1...Cl..(...:      1.1658:          36:           8:           3:           6:      0.0062:  TRUE
1...N...(...:      0.9162:          37:           8:           3:           1:      0.0126:  TRUE
1...O...(...:         0.0:          38:           0:           1:           0:      1.0000:  FALSE
1...S...(...:         0.0:          39:           2:           3:           0:      1.0000:  FALSE
1...c...(...:      0.5815:          40:          27:          28:          20:      0.0027:  TRUE
1...c.../...:         0.0:          41:           0:           1:           1:      1.0000:  FALSE
1...n...(...:      0.7714:          42:           5:           7:          10:      0.0052:  TRUE
2...(...(...:     -0.5763:          43:           5:           0:           1:      0.0181:  TRUE
2...(.......:      0.7925:          44:          17:          13:          16:      0.0015:  TRUE
2...(...1...:         0.0:          45:           1:           0:           0:      1.0000:  FALSE
2...........:      0.7229:          46:          48:          44:          38:      0.0015:  TRUE
2.../.......:         0.0:          47:           0:           0:           1:      1.0000:  FALSE
2...1...(...:         0.0:          48:           0:           0:           3:      1.0000:  FALSE
2...1.......:         0.0:          49:           3:           1:           5:      1.0000:  FALSE
2...3...(...:         0.0:          50:           1:           0:           0:      1.0000:  FALSE
2...C...#...:         0.0:          51:           0:           1:           0:      1.0000:  FALSE
2...C...(...:      0.2935:          52:           5:           6:           2:      0.0072:  TRUE
2...C...1...:      0.2335:          53:           4:           2:           1:      0.0092:  TRUE
2...F...(...:         0.0:          54:           0:           1:           1:      1.0000:  FALSE
2...N...(...:         0.0:          55:           1:           4:           2:      1.0000:  FALSE
2...O...(...:         0.0:          56:           0:           1:           0:      1.0000:  FALSE
2...c...(...:     -0.5972:          57:          19:          19:          10:      0.0045:  TRUE
2...c...1...:     -0.6571:          58:           4:           3:           1:      0.0081:  TRUE
2...n...(...:         0.0:          59:           2:           1:           5:      1.0000:  FALSE
2...n...1...:         0.0:          60:           2:           1:           0:      1.0000:  FALSE
2...s...1...:         0.0:          61:           0:           1:           0:      1.0000:  FALSE
3...(.......:      1.2499:          62:           5:           4:           9:      0.0060:  TRUE
3...(.../...:         0.0:          63:           0:           0:           1:      1.0000:  FALSE
3...(...1...:         0.0:          64:           1:           1:           0:      1.0000:  FALSE
3...(...2...:         0.0:          65:           0:           0:           1:      1.0000:  FALSE
3...........:     -0.3843:          66:          14:           9:          14:      0.0028:  TRUE
3.../.......:         0.0:          67:           1:           0:           1:      1.0000:  FALSE
3...1...(...:         0.0:          68:           0:           0:           1:      1.0000:  FALSE
3...1.......:         0.0:          69:           0:           0:           1:      1.0000:  FALSE
3...2...(...:         0.0:          70:           0:           0:           1:      1.0000:  FALSE
3...2.......:         0.0:          71:           1:           0:           3:      1.0000:  FALSE
3...C...(...:         0.0:          72:           2:           3:           7:      1.0000:  FALSE
3...C.../...:         0.0:          73:           1:           0:           0:      1.0000:  FALSE
3...C...2...:         0.0:          74:           0:           1:           0:      1.0000:  FALSE
3...N...(...:         0.0:          75:           0:           2:           0:      1.0000:  FALSE
3...O...(...:         0.0:          76:           0:           1:           0:      1.0000:  FALSE
3...c...(...:     -0.8138:          77:           5:           2:           3:      0.0063:  TRUE
3...c...1...:         0.0:          78:           2:           1:           0:      1.0000:  FALSE
3...s...2...:         0.0:          79:           0:           1:           0:      1.0000:  FALSE
4...(.......:         0.0:          80:           1:           1:           2:      1.0000:  FALSE
4...........:     -0.9507:          81:           4:           2:           2:      0.0053:  TRUE
4...2...(...:         0.0:          82:           0:           0:           1:      1.0000:  FALSE
4...2.......:         0.0:          83:           1:           0:           1:      1.0000:  FALSE
4...2...3...:         0.0:          84:           1:           0:           0:      1.0000:  FALSE
4...C...(...:         0.0:          85:           1:           1:           1:      1.0000:  FALSE
4...C...3...:         0.0:          86:           1:           0:           0:      1.0000:  FALSE
4...N...(...:         0.0:          87:           0:           1:           0:      1.0000:  FALSE
4...O...(...:         0.0:          88:           0:           1:           0:      1.0000:  FALSE
4...O...4...:         0.0:          89:           0:           0:           1:      1.0000:  FALSE
4...c...(...:         0.0:          90:           1:           0:           0:      1.0000:  FALSE
4...c...2...:         0.0:          91:           0:           1:           0:      1.0000:  FALSE
4...n...(...:         0.0:          92:           1:           0:           0:      1.0000:  FALSE
5...(.......:         0.0:          93:           0:           0:           1:      1.0000:  FALSE
5...........:         0.0:          94:           1:           0:           1:      1.0000:  FALSE
5...3.......:         0.0:          95:           1:           0:           1:      1.0000:  FALSE
5...3...1...:         0.0:          96:           0:           0:           1:      1.0000:  FALSE
5...4.......:         0.0:          97:           1:           0:           0:      1.0000:  FALSE
5...O...4...:         0.0:          98:           1:           0:           0:      1.0000:  FALSE
=...(...(...:     -1.3369:          99:          11:          11:           7:      0.0034:  TRUE
=...(.......:      1.1775:         100:          55:          56:          58:      0.0006:  TRUE
=...(...1...:         0.0:         101:           1:           0:           0:      1.0000:  FALSE
=...........:      0.8385:         102:          68:          64:          68:      0.0002:  TRUE
=...1...(...:         0.0:         103:           0:           0:           1:      1.0000:  FALSE
=...1.......:      0.5541:         104:           7:           4:           3:      0.0061:  TRUE
=...2.......:         0.0:         105:           3:           6:           6:      1.0000:  FALSE
=...3.......:         0.0:         106:           2:           1:           0:      1.0000:  FALSE
=...C...(...:      0.5247:         107:          17:          13:          18:      0.0021:  TRUE
=...C.../...:         0.0:         108:           3:           1:           7:      1.0000:  FALSE
=...C...1...:      1.1829:         109:           6:           3:           3:      0.0053:  TRUE
=...C...2...:         0.0:         110:           3:           1:           3:      1.0000:  FALSE
=...C...4...:         0.0:         111:           0:           1:           0:      1.0000:  FALSE
=...N...(...:         0.0:         112:           0:           0:           1:      1.0000:  FALSE
=...N.../...:         0.0:         113:           1:           3:           0:      1.0000:  FALSE
=...N...1...:         0.0:         114:           0:           1:           1:      1.0000:  FALSE
=...N...2...:         0.0:         115:           0:           1:           1:      1.0000:  FALSE
=...N...3...:         0.0:         116:           1:           0:           0:      1.0000:  FALSE
=...O...(...:      0.0355:         117:          41:          41:          40:      0.0004:  TRUE
=...P...(...:      0.9894:         118:           4:           3:           6:      0.0050:  TRUE
=...S...(...:      0.2451:         119:          14:          19:          18:      0.0026:  TRUE
C...#.......:      0.3278:         120:           6:           3:           3:      0.0053:  TRUE
C...#...C...:         0.0:         121:           0:           1:           2:      1.0000:  FALSE
C...(...(...:      0.7061:         122:          17:          12:          20:      0.0034:  TRUE
C...(.......:      0.0039:         123:          76:          75:          88:      0.0013:  TRUE
C...(.../...:         0.0:         124:           1:           2:           6:      1.0000:  FALSE
C...(...1...:      0.6746:         125:           7:           9:           6:      0.0033:  TRUE
C...(...2...:     -1.6227:         126:           5:           8:           6:      0.0040:  TRUE
C...(...3...:         0.0:         127:           2:           1:           3:      1.0000:  FALSE
C...(...4...:         0.0:         128:           0:           1:           0:      1.0000:  FALSE
C...(...=...:     -0.7414:         129:          30:          29:          37:      0.0018:  TRUE
C...(...C...:     -0.1476:         130:          37:          37:          51:      0.0026:  TRUE
C...........:      0.1434:         131:          77:          80:          88:      0.0011:  TRUE
C.../...(...:         0.0:         132:           1:           1:           5:      1.0000:  FALSE
C.../.......:      2.3376:         133:           4:           1:          10:      0.0133:  TRUE
C.../...2...:         0.0:         134:           0:           0:           1:      1.0000:  FALSE
C.../...3...:         0.0:         135:           1:           0:           1:      1.0000:  FALSE
C.../...C...:         0.0:         136:           2:           0:           2:      1.0000:  FALSE
C...1...(...:         0.0:         137:           3:           2:           5:      1.0000:  FALSE
C...1.......:     -0.9220:         138:          22:          16:          17:      0.0020:  TRUE
C...1...2...:         0.0:         139:           2:           1:           0:      1.0000:  FALSE
C...1...=...:     -0.7846:         140:           7:           4:           3:      0.0061:  TRUE
C...1...C...:         0.0:         141:           3:           6:           4:      1.0000:  FALSE
C...2...(...:         0.0:         142:           3:           3:           0:      1.0000:  FALSE
C...2.......:      0.2748:         143:          14:          17:          12:      0.0029:  TRUE
C...2...=...:         0.0:         144:           3:           6:           6:      1.0000:  FALSE
C...2...C...:      1.5754:         145:           4:           3:           2:      0.0047:  TRUE
C...3...(...:         0.0:         146:           2:           2:           7:      1.0000:  FALSE
C...3.......:     -1.2418:         147:           6:           4:           7:      0.0037:  TRUE
C...3...5...:         0.0:         148:           1:           0:           0:      1.0000:  FALSE
C...3...=...:         0.0:         149:           2:           1:           0:      1.0000:  FALSE
C...3...C...:         0.0:         150:           2:           0:           0:      1.0000:  FALSE
C...4...(...:         0.0:         151:           1:           1:           1:      1.0000:  FALSE
C...4.......:         0.0:         152:           2:           2:           1:      1.0000:  FALSE
C...4...2...:         0.0:         153:           1:           0:           0:      1.0000:  FALSE
C...4...C...:         0.0:         154:           0:           1:           0:      1.0000:  FALSE
C...=...(...:     -0.6816:         155:           4:           1:          12:      0.0143:  TRUE
C...=.......:      0.0238:         156:          24:          17:          28:      0.0034:  TRUE
C...=...1...:      1.6247:         157:           4:           2:           2:      0.0053:  TRUE
C...=...2...:         0.0:         158:           1:           3:           4:      1.0000:  FALSE
C...=...3...:         0.0:         159:           2:           0:           0:      1.0000:  FALSE
C...=...C...:      0.9834:         160:           6:           2:           7:      0.0073:  TRUE
C...C...#...:         0.0:         161:           0:           1:           2:      1.0000:  FALSE
C...C...(...:      0.4254:         162:          37:          44:          41:      0.0017:  TRUE
C...C.......:     -0.0658:         163:          46:          53:          45:      0.0015:  TRUE
C...C...1...:      1.2439:         164:           6:           7:           2:      0.0078:  TRUE
C...C...2...:         0.0:         165:           3:           6:           3:      1.0000:  FALSE
C...C...3...:         0.0:         166:           2:           1:           1:      1.0000:  FALSE
C...C...=...:     -0.3505:         167:           4:           6:           4:      0.0036:  TRUE
C...C...C...:      0.5750:         168:          12:          16:           7:      0.0061:  TRUE
C...Cl..(...:         0.0:         169:           0:           2:           0:      1.0000:  FALSE
C...N...(...:      2.1765:         170:          14:          19:          20:      0.0026:  TRUE
C...N...1...:      3.4835:         171:           4:           2:           1:      0.0092:  TRUE
C...N...2...:         0.0:         172:           1:           0:           0:      1.0000:  FALSE
C...N...3...:         0.0:         173:           1:           0:           0:      1.0000:  FALSE
C...N...=...:         0.0:         174:           0:           1:           0:      1.0000:  FALSE
C...N...C...:         0.0:         175:           0:           1:           0:      1.0000:  FALSE
C...O...(...:     -0.2822:         176:          30:          41:          45:      0.0030:  TRUE
C...O...1...:     -2.8015:         177:           4:           0:           0:      1.0000:  TRUE
C...O...2...:         0.0:         178:           3:           1:           0:      1.0000:  FALSE
C...O...C...:      1.9223:         179:           6:           4:           2:      0.0072:  TRUE
C...S...(...:      0.4903:         180:          15:          11:           8:      0.0044:  TRUE
C...S...1...:         0.0:         181:           0:           0:           2:      1.0000:  FALSE
C...S...2...:         0.0:         182:           2:           0:           0:      1.0000:  FALSE
C...S...C...:         0.0:         183:           0:           1:           3:      1.0000:  FALSE
C...\...(...:         0.0:         184:           1:           1:           6:      1.0000:  FALSE
C...\...C...:         0.0:         185:           2:           1:           1:      1.0000:  FALSE
C...c...1...:     -1.0166:         186:           9:           7:           6:      0.0028:  TRUE
C...c...2...:         0.0:         187:           2:           1:           2:      1.0000:  FALSE
C...c...3...:         0.0:         188:           2:           0:           0:      1.0000:  FALSE
C...n...1...:         0.0:         189:           2:           1:           4:      1.0000:  FALSE
C...n...2...:         0.0:         190:           0:           1:           0:      1.0000:  FALSE
C...n...3...:         0.0:         191:           0:           1:           0:      1.0000:  FALSE
F...(...(...:     -0.5569:         192:           6:           5:           3:      0.0046:  TRUE
F...(.......:     -0.5522:         193:           8:           9:           5:      0.0044:  TRUE
F...(...C...:      3.3739:         194:           6:           4:           3:      0.0049:  TRUE
F...(...F...:     -2.2732:         195:           4:           2:           2:      0.0053:  TRUE
F...........:     -0.4129:         196:          10:           9:           6:      0.0034:  TRUE
F...2.......:         0.0:         197:           0:           1:           2:      1.0000:  FALSE
F...C...(...:         0.0:         198:           1:           2:           1:      1.0000:  FALSE
F...C.......:         0.0:         199:           1:           2:           1:      1.0000:  FALSE
F...c...1...:         0.0:         200:           2:           0:           0:      1.0000:  FALSE
F...c...3...:         0.0:         201:           1:           0:           0:      1.0000:  FALSE
Br..(.......:         0.0:         202:           0:           2:           0:      1.0000:  FALSE
Br..........:         0.0:         203:           1:           5:           2:      1.0000:  FALSE
Br..1.......:         0.0:         204:           1:           1:           0:      1.0000:  FALSE
Br..2.......:         0.0:         205:           0:           0:           1:      1.0000:  FALSE
Br..C.......:         0.0:         206:           0:           1:           0:      1.0000:  FALSE
Br..C...2...:         0.0:         207:           0:           1:           0:      1.0000:  FALSE
Br..\...C...:         0.0:         208:           0:           0:           1:      1.0000:  FALSE
Br..c...1...:         0.0:         209:           0:           1:           0:      1.0000:  FALSE
I...(.......:         0.0:         210:           0:           1:           0:      1.0000:  FALSE
I...........:         0.0:         211:           1:           1:           0:      1.0000:  FALSE
I...2.......:         0.0:         212:           1:           0:           0:      1.0000:  FALSE
Cl..(...(...:      0.9655:         213:           7:           8:           5:      0.0036:  TRUE
Cl..(.......:     -0.2994:         214:          34:          33:          36:      0.0006:  TRUE
Cl..(...1...:      2.8148:         215:           4:           1:           5:      0.0088:  TRUE
Cl..(...2...:         0.0:         216:           2:           2:           6:      1.0000:  FALSE
Cl..(...3...:         0.0:         217:           2:           2:           6:      1.0000:  FALSE
Cl..(...4...:         0.0:         218:           1:           0:           2:      1.0000:  FALSE
Cl..(...5...:         0.0:         219:           0:           0:           1:      1.0000:  FALSE
Cl..(...=...:         0.0:         220:           3:           0:           2:      1.0000:  FALSE
Cl..(...C...:      0.3312:         221:          10:          13:          11:      0.0024:  TRUE
Cl..(...F...:         0.0:         222:           1:           1:           0:      1.0000:  FALSE
Cl..(...Cl..:         0.0:         223:           3:           8:           6:      1.0000:  FALSE
Cl..........:      0.5992:         224:          47:          39:          48:      0.0013:  TRUE
Cl../...(...:         0.0:         225:           0:           0:           2:      1.0000:  FALSE
Cl../.......:         0.0:         226:           0:           0:           2:      1.0000:  FALSE
Cl../...C...:         0.0:         227:           0:           0:           1:      1.0000:  FALSE
Cl..1...(...:         0.0:         228:           3:           1:           0:      1.0000:  FALSE
Cl..1.......:      0.8142:         229:          16:          11:          10:      0.0034:  TRUE
Cl..1...C...:         0.0:         230:           0:           0:           1:      1.0000:  FALSE
Cl..2.......:         0.0:         231:           2:           0:           3:      1.0000:  FALSE
Cl..3.......:         0.0:         232:           0:           1:           0:      1.0000:  FALSE
Cl..5.......:         0.0:         233:           0:           0:           1:      1.0000:  FALSE
Cl..5...3...:         0.0:         234:           0:           0:           1:      1.0000:  FALSE
Cl..C...(...:         0.0:         235:           2:           3:           1:      1.0000:  FALSE
Cl..C.......:      1.4095:         236:           7:           8:           8:      0.0014:  TRUE
Cl..C...1...:         0.0:         237:           2:           0:           1:      1.0000:  FALSE
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Cl..C...3...:         0.0:         239:           1:           0:           0:      1.0000:  FALSE
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c...C...S...:         0.0:         484:           1:           0:           2:      1.0000:  FALSE
c...F.......:         0.0:         485:           3:           0:           0:      1.0000:  FALSE
c...Br......:         0.0:         486:           0:           1:           0:      1.0000:  FALSE
c...Cl......:      0.5207:         487:          19:          17:          23:      0.0020:  TRUE
c...N...(...:      0.8649:         488:           4:           1:           0:      1.0000:  TRUE
c...N.......:      0.8648:         489:           7:           2:           3:      0.0088:  TRUE
c...N...1...:         0.0:         490:           1:           0:           0:      1.0000:  FALSE
c...N...=...:         0.0:         491:           0:           1:           1:      1.0000:  FALSE
c...O...(...:     -1.7879:         492:          11:           8:          11:      0.0020:  TRUE
c...O.......:      0.1283:         493:          16:          16:          18:      0.0010:  TRUE
c...O...2...:         0.0:         494:           2:           0:           2:      1.0000:  FALSE
c...O...C...:         0.0:         495:           1:           9:           5:      1.0000:  FALSE
c...S...(...:         0.0:         496:           0:           1:           0:      1.0000:  FALSE
c...S.......:         0.0:         497:           1:           4:           3:      1.0000:  FALSE
c...S...C...:         0.0:         498:           1:           3:           3:      1.0000:  FALSE
c...c...(...:      0.6182:         499:          50:          50:          45:      0.0010:  TRUE
c...c.......:     -0.1616:         500:          67:          64:          56:      0.0012:  TRUE
c...c...1...:      0.3524:         501:          50:          53:          48:      0.0010:  TRUE
c...c...2...:      0.2661:         502:          36:          30:          23:      0.0031:  TRUE
c...c...3...:      1.4913:         503:           8:           4:           4:      0.0053:  TRUE
c...c...4...:         0.0:         504:           1:           0:           0:      1.0000:  FALSE
c...c...c...:      0.2316:         505:          48:          48:          47:      0.0004:  TRUE
c...n...(...:      0.8931:         506:           4:           6:          12:      0.0082:  TRUE
c...n...1...:     -1.8013:         507:           7:          10:          14:      0.0051:  TRUE
c...n...2...:         0.0:         508:           2:           3:           6:      1.0000:  FALSE
c...n...3...:         0.0:         509:           0:           2:           1:      1.0000:  FALSE
c...n...4...:         0.0:         510:           1:           0:           0:      1.0000:  FALSE
c...n...c...:      0.3569:         511:           9:           6:           9:      0.0026:  TRUE
c...o...(...:         0.0:         512:           0:           0:           1:      1.0000:  FALSE
c...o...2...:         0.0:         513:           0:           1:           0:      1.0000:  FALSE
c...s...c...:         0.0:         514:           1:           0:           0:      1.0000:  FALSE
[xyx10].....:         0.0:         515:           2:           1:           0:      1.0000:  FALSE
[xyx11].....:         0.0:         516:           0:           0:           2:      1.0000:  FALSE
[xyx12].....:         0.0:         517:           0:           0:           1:      1.0000:  FALSE
[xyx0]......:      0.0940:         518:           7:           5:           5:      0.0024:  TRUE
[xyx1]......:      0.9445:         519:          16:          16:          11:      0.0029:  TRUE
[xyx2]......:      1.0943:         520:          17:          15:          15:      0.0008:  TRUE
[xyx3]......:     -0.0747:         521:          16:          18:          17:      0.0013:  TRUE
[xyx4]......:      1.4980:         522:           5:          14:          10:      0.0073:  TRUE
[xyx5]......:      1.9188:         523:          10:           9:          14:      0.0032:  TRUE
[xyx6]......:     -0.4778:         524:          12:           3:           7:      0.0087:  TRUE
[xyx7]......:      1.4006:         525:           5:           4:           3:      0.0035:  TRUE
[xyx8]......:         0.0:         526:           2:           1:           3:      1.0000:  FALSE
[xyx9]......:         0.0:         527:           0:           1:           2:      1.0000:  FALSE
[xyyx0].....:      0.9587:         528:          78:          80:          83:      0.0006:  TRUE
[xyyx1].....:      1.9052:         529:          12:           5:           7:      0.0061:  TRUE
[xyyx2].....:         0.0:         530:           1:           2:           0:      1.0000:  FALSE
[xyyx3].....:         0.0:         531:           1:           0:           0:      1.0000:  FALSE
[xyzyx0]....:     -0.4652:         532:          70:          72:          68:      0.0007:  TRUE
[xyzyx1]....:     -0.0790:         533:          20:          12:          15:      0.0034:  TRUE
[xyzyx2]....:         0.0:         534:           2:           2:           5:      1.0000:  FALSE
[xyzyx3]....:         0.0:         535:           0:           0:           2:      1.0000:  FALSE
[xyzyx4]....:         0.0:         536:           0:           1:           0:      1.0000:  FALSE
n...(.......:     -0.6823:         537:           9:           9:          16:      0.0047:  TRUE
n...(...1...:         0.0:         538:           1:           1:           3:      1.0000:  FALSE
n...(...3...:         0.0:         539:           1:           0:           0:      1.0000:  FALSE
n...(...C...:      0.3533:         540:           7:           7:          11:      0.0037:  TRUE
n...(...Cl..:         0.0:         541:           2:           0:           4:      1.0000:  FALSE
n...(...c...:         0.0:         542:           2:           1:           1:      1.0000:  FALSE
n...(...n...:         0.0:         543:           0:           1:           0:      1.0000:  FALSE
n...........:      0.4870:         544:          17:          19:          22:      0.0021:  TRUE
n...1...(...:     -0.3941:         545:           4:           3:           5:      0.0035:  TRUE
n...1.......:      0.0342:         546:          10:          13:          14:      0.0025:  TRUE
n...1...C...:         0.0:         547:           1:           0:           0:      1.0000:  FALSE
n...1...c...:      2.3375:         548:           5:          10:          14:      0.0070:  TRUE
n...1...n...:         0.0:         549:           1:           1:           0:      1.0000:  FALSE
n...2...(...:         0.0:         550:           1:           0:           3:      1.0000:  FALSE
n...2.......:     -1.5348:         551:           5:           4:           6:      0.0028:  TRUE
n...2...c...:      1.4721:         552:           4:           3:           6:      0.0050:  TRUE
n...2...n...:         0.0:         553:           1:           1:           0:      1.0000:  FALSE
n...3.......:         0.0:         554:           1:           2:           1:      1.0000:  FALSE
n...3...c...:         0.0:         555:           1:           1:           1:      1.0000:  FALSE
n...3...n...:         0.0:         556:           0:           1:           0:      1.0000:  FALSE
n...4.......:         0.0:         557:           1:           0:           0:      1.0000:  FALSE
n...4...c...:         0.0:         558:           1:           0:           0:      1.0000:  FALSE
n...C...(...:         0.0:         559:           2:           3:           4:      1.0000:  FALSE
n...C.......:         0.0:         560:           2:           3:           4:      1.0000:  FALSE
n...c...(...:     -0.2862:         561:           6:           8:          11:      0.0046:  TRUE
n...c.......:      0.1957:         562:          16:          19:          22:      0.0025:  TRUE
n...c...1...:      1.7103:         563:           5:           4:           5:      0.0014:  TRUE
n...c...2...:      0.7381:         564:           5:           6:           5:      0.0018:  TRUE
n...c...3...:         0.0:         565:           1:           2:           0:      1.0000:  FALSE
n...c...4...:         0.0:         566:           1:           0:           0:      1.0000:  FALSE
n...c...c...:     -1.3140:         567:           4:           1:           1:      0.0108:  TRUE
n...c...n...:      1.1898:         568:           5:           5:           9:      0.0048:  TRUE
n...n...(...:         0.0:         569:           1:           0:           0:      1.0000:  FALSE
n...n.......:         0.0:         570:           1:           0:           0:      1.0000:  FALSE
n...n...3...:         0.0:         571:           1:           0:           0:      1.0000:  FALSE
n...s...(...:         0.0:         572:           0:           1:           0:      1.0000:  FALSE
o...(.......:         0.0:         573:           0:           0:           1:      1.0000:  FALSE
o...(...1...:         0.0:         574:           0:           0:           1:      1.0000:  FALSE
o...........:         0.0:         575:           0:           1:           1:      1.0000:  FALSE
o...2.......:         0.0:         576:           0:           1:           0:      1.0000:  FALSE
o...c.......:         0.0:         577:           0:           1:           1:      1.0000:  FALSE
o...c...2...:         0.0:         578:           0:           0:           1:      1.0000:  FALSE
o...c...c...:         0.0:         579:           0:           1:           0:      1.0000:  FALSE
s...(.......:         0.0:         580:           0:           1:           0:      1.0000:  FALSE
s...(...C...:         0.0:         581:           0:           1:           0:      1.0000:  FALSE
s...........:         0.0:         582:           1:           3:           0:      1.0000:  FALSE
s...1.......:         0.0:         583:           0:           1:           0:      1.0000:  FALSE
s...2.......:         0.0:         584:           0:           2:           0:      1.0000:  FALSE
s...2...c...:         0.0:         585:           0:           1:           0:      1.0000:  FALSE
s...3.......:         0.0:         586:           0:           1:           0:      1.0000:  FALSE
s...3...c...:         0.0:         587:           0:           1:           0:      1.0000:  FALSE
s...c...(...:         0.0:         588:           1:           0:           0:      1.0000:  FALSE
s...c.......:         0.0:         589:           1:           0:           0:      1.0000:  FALSE
s...c...1...:         0.0:         590:           1:           0:           0:      1.0000:  FALSE
s...n.......:         0.0:         591:           0:           1:           0:      1.0000:  FALSE
s...n...1...:         0.0:         592:           0:           1:           0:      1.0000:  FALSE
Threshold=3 Number of SMILES Attributes(SA)=592 Number of active SA=204

* List of attributes which are absent in invisible training set and not blocked:
   1 (...C...#...
   2 (...N...#...
   3 2...(...(...
   4 C...O...1...
   5 N...(...(...

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

* List of attributes which are absent in invisible training and calibration sets and not blocked:
   1 C...O...1...
