LIST OF STRUCTURAL ATTRIBUTES (SA) AND THEIR CORRELATION WEIGHTS


The total number of SMILES: in active training set NsmsA= 105  in passive training set NsmsP= 102  in calibratuion set NsmsC=  42 Nact=  0 NactSFk=  0

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 105
The number of SMILES in passive training set is 102
The number of SMILES in calibration set is 42


 SAk        : CW(SAk)    :        ID  :        NA  :        NP  :        NC  : DEFECT[SAk]:  Active 
#...........:         0.0:           1:           2:           1:           2:      1.0000:  FALSE
(...(...(...:     -0.4710:           2:          55:          50:          17:      0.0020:  TRUE
(...(.......:     -0.3089:           3:         102:          99:          42:      0.0002:  TRUE
(...........:      0.2924:           4:         105:         102:          42:      0.0000:  TRUE
(...1...(...:         0.0:           5:           1:           0:           0:      1.0000:  FALSE
(...3...(...:         0.0:           6:           1:           0:           0:      1.0000:  FALSE
(...C...#...:         0.0:           7:           2:           1:           2:      1.0000:  FALSE
(...C...(...:      0.4921:           8:          11:           7:          11:      0.0133:  TRUE
(...F...(...:         0.0:           9:           3:           0:           1:      1.0000:  FALSE
(...Br..(...:         0.0:          10:           0:           1:           0:      1.0000:  FALSE
(...Cl..(...:      0.4743:          11:          10:           4:           0:      1.0000:  TRUE
(...N...#...:         0.0:          12:           1:           1:           2:      1.0000:  FALSE
(...N...(...:     -0.3213:          13:           8:           6:           1:      0.0070:  TRUE
(...O...(...:      0.0383:          14:           9:           5:           1:      0.0083:  TRUE
(...c...(...:      0.4357:          15:          26:          18:          14:      0.0054:  TRUE
/...(.......:         0.0:          16:           4:           4:           5:      1.0000:  FALSE
/...........:         0.0:          17:           4:           4:           5:      1.0000:  FALSE
/...C...(...:         0.0:          18:           0:           1:           0:      1.0000:  FALSE
1...(...(...:     -0.3792:          19:          28:          41:          14:      0.0033:  TRUE
1...(.......:      0.0477:          20:          67:          77:          31:      0.0013:  TRUE
1...(.../...:         0.0:          21:           1:           0:           3:      1.0000:  FALSE
1...........:     -0.3171:          22:         105:         102:          42:      0.0000:  TRUE
1...2...(...:         0.0:          23:           7:           7:           1:      1.0000:  FALSE
1...3...(...:         0.0:          24:           1:           1:           2:      1.0000:  FALSE
1...C...(...:         0.0:          25:           2:           4:           1:      1.0000:  FALSE
1...F...(...:         0.0:          26:           1:           0:           0:      1.0000:  FALSE
1...N...(...:         0.0:          27:           0:           1:           1:      1.0000:  FALSE
1...c...(...:      0.0367:          28:          41:          46:          22:      0.0024:  TRUE
1...c.../...:         0.0:          29:           4:           3:           5:      1.0000:  FALSE
1...c...1...:         0.0:          30:           0:           3:           0:      1.0000:  FALSE
1...n...(...:         0.0:          31:           0:           0:           1:      1.0000:  FALSE
1...o...(...:         0.0:          32:           1:           0:           0:      1.0000:  FALSE
2...(...(...:      0.3284:          33:          27:          19:           9:      0.0026:  TRUE
2...(.......:      0.0746:          34:          40:          35:          15:      0.0008:  TRUE
2...........:      0.2817:          35:          78:          68:          31:      0.0009:  TRUE
2...1...(...:         0.0:          36:           2:           0:           0:      1.0000:  FALSE
2...1.......:     -0.1884:          37:          23:          19:           6:      0.0032:  TRUE
2...3...(...:         0.0:          38:           2:           4:           1:      1.0000:  FALSE
2...4...(...:         0.0:          39:           1:           2:           2:      1.0000:  FALSE
2...C...(...:         0.0:          40:           4:           1:           1:      1.0000:  FALSE
2...N...(...:         0.0:          41:           0:           1:           0:      1.0000:  FALSE
2...c...(...:     -0.1897:          42:          50:          51:          25:      0.0019:  TRUE
2...c...1...:      0.3967:          43:          47:          36:          18:      0.0019:  TRUE
2...c...2...:     -0.4324:          44:          13:           1:           0:      1.0000:  TRUE
2...n...(...:         0.0:          45:           1:           0:           1:      1.0000:  FALSE
2...n...1...:         0.0:          46:           2:           0:           0:      1.0000:  FALSE
2...s...(...:         0.0:          47:           0:           1:           0:      1.0000:  FALSE
3...(...(...:     -0.2705:          48:          11:          14:           5:      0.0022:  TRUE
3...(.......:     -0.3588:          49:          18:          18:           8:      0.0009:  TRUE
3...(...1...:         0.0:          50:           1:           0:           0:      1.0000:  FALSE
3...........:     -0.2326:          51:          42:          46:          18:      0.0010:  TRUE
3...1...(...:         0.0:          52:           4:           6:           1:      1.0000:  FALSE
3...1.......:         0.0:          53:           7:           7:           3:      1.0000:  FALSE
3...2...(...:         0.0:          54:           1:           1:           1:      1.0000:  FALSE
3...2.......:         0.0:          55:           3:           5:           2:      1.0000:  FALSE
3...4...(...:         0.0:          56:           5:           3:           4:      1.0000:  FALSE
3...5...(...:         0.0:          57:           0:           2:           1:      1.0000:  FALSE
3...C...(...:         0.0:          58:           2:           1:           1:      1.0000:  FALSE
3...c...(...:     -0.1484:          59:          26:          30:          13:      0.0018:  TRUE
3...c...1...:     -0.0555:          60:          17:          22:           6:      0.0032:  TRUE
3...c...2...:      0.3682:          61:          23:          25:          12:      0.0022:  TRUE
4...(...(...:         0.0:          62:           6:           7:           5:      1.0000:  FALSE
4...(.......:      0.0335:          63:          12:          12:           9:      0.0061:  TRUE
4...........:      0.4828:          64:          19:          17:           9:      0.0021:  TRUE
4...2.......:         0.0:          65:           1:           3:           2:      1.0000:  FALSE
4...3.......:         0.0:          66:           6:           5:           4:      1.0000:  FALSE
4...5...(...:         0.0:          67:           0:           1:           0:      1.0000:  FALSE
4...C...(...:         0.0:          68:           1:           0:           0:      1.0000:  FALSE
4...c...(...:     -0.2932:          69:          10:           5:           5:      0.0070:  TRUE
4...c...1...:         0.0:          70:           2:           1:           0:      1.0000:  FALSE
4...c...2...:         0.0:          71:           5:           1:           1:      1.0000:  FALSE
4...c...3...:         0.0:          72:           7:           6:           2:      1.0000:  FALSE
4...c...4...:         0.0:          73:           1:           0:           0:      1.0000:  FALSE
5...(...(...:         0.0:          74:           2:           1:           2:      1.0000:  FALSE
5...(.......:         0.0:          75:           3:           3:           3:      1.0000:  FALSE
5...........:         0.0:          76:           5:           6:           4:      1.0000:  FALSE
5...1...(...:         0.0:          77:           0:           1:           0:      1.0000:  FALSE
5...1.......:         0.0:          78:           0:           1:           0:      1.0000:  FALSE
5...3.......:         0.0:          79:           0:           2:           1:      1.0000:  FALSE
5...4.......:         0.0:          80:           0:           1:           0:      1.0000:  FALSE
5...c...(...:         0.0:          81:           3:           6:           4:      1.0000:  FALSE
5...c...2...:         0.0:          82:           1:           0:           0:      1.0000:  FALSE
5...c...3...:         0.0:          83:           0:           1:           0:      1.0000:  FALSE
5...c...4...:         0.0:          84:           5:           5:           4:      1.0000:  FALSE
=...(...(...:     -0.4603:          85:          98:          93:          40:      0.0004:  TRUE
=...(.......:      0.4518:          86:         105:         102:          42:      0.0000:  TRUE
=...(...1...:     -0.4508:          87:          10:           9:           4:      0.0006:  TRUE
=...(...2...:         0.0:          88:           1:           3:           0:      1.0000:  FALSE
=...(...3...:         0.0:          89:           1:           1:           1:      1.0000:  FALSE
=...(...4...:         0.0:          90:           1:           0:           0:      1.0000:  FALSE
=...........:      0.0371:          91:         105:         102:          42:      0.0000:  TRUE
=...1...(...:         0.0:          92:           1:           0:           0:      1.0000:  FALSE
=...1.......:         0.0:          93:           5:           2:           0:      1.0000:  FALSE
=...2.......:         0.0:          94:           3:           1:           0:      1.0000:  FALSE
=...C...(...:         0.0:          95:           4:           4:           1:      1.0000:  FALSE
=...C.../...:         0.0:          96:           1:           0:           1:      1.0000:  FALSE
=...C...1...:         0.0:          97:           2:           1:           0:      1.0000:  FALSE
=...C...2...:         0.0:          98:           1:           0:           0:      1.0000:  FALSE
=...C...3...:         0.0:          99:           4:           1:           1:      1.0000:  FALSE
=...O...(...:     -0.2695:         100:          89:          86:          36:      0.0001:  TRUE
=...c...2...:         0.0:         101:           3:           1:           0:      1.0000:  FALSE
C...#.......:         0.0:         102:           2:           1:           2:      1.0000:  FALSE
C...(...(...:     -0.1445:         103:          10:           8:           5:      0.0035:  TRUE
C...(.......:     -0.3935:         104:          37:          33:          22:      0.0044:  TRUE
C...(.../...:         0.0:         105:           2:           2:           2:      1.0000:  FALSE
C...(...1...:         0.0:         106:           6:           6:           4:      1.0000:  FALSE
C...(...2...:         0.0:         107:           2:           3:           1:      1.0000:  FALSE
C...(...3...:         0.0:         108:           2:           0:           0:      1.0000:  FALSE
C...(...4...:         0.0:         109:           2:           1:           2:      1.0000:  FALSE
C...(...5...:         0.0:         110:           1:           1:           1:      1.0000:  FALSE
C...(...=...:      0.4428:         111:          10:           6:           6:      0.0076:  TRUE
C...(...C...:         0.0:         112:           5:           3:           3:      1.0000:  FALSE
C...........:     -0.4266:         113:          52:          50:          22:      0.0005:  TRUE
C.../...(...:         0.0:         114:           0:           1:           0:      1.0000:  FALSE
C.../.......:         0.0:         115:           1:           1:           1:      1.0000:  FALSE
C...1...(...:         0.0:         116:           6:           6:           1:      1.0000:  FALSE
C...1.......:      0.2529:         117:          19:          19:           2:      0.0069:  TRUE
C...1...=...:         0.0:         118:           1:           0:           0:      1.0000:  FALSE
C...1...C...:         0.0:         119:           2:           1:           0:      1.0000:  FALSE
C...2...(...:         0.0:         120:           0:           1:           0:      1.0000:  FALSE
C...2.......:      0.1506:         121:           9:           7:           2:      0.0042:  TRUE
C...2...1...:         0.0:         122:           1:           0:           0:      1.0000:  FALSE
C...2...=...:         0.0:         123:           2:           0:           0:      1.0000:  FALSE
C...3...(...:         0.0:         124:           3:           0:           0:      1.0000:  FALSE
C...3.......:         0.0:         125:           6:           4:           3:      1.0000:  FALSE
C...4...(...:         0.0:         126:           3:           0:           0:      1.0000:  FALSE
C...4.......:         0.0:         127:           5:           1:           0:      1.0000:  FALSE
C...5...(...:         0.0:         128:           0:           0:           2:      1.0000:  FALSE
C...5.......:         0.0:         129:           1:           1:           2:      1.0000:  FALSE
C...=...(...:         0.0:         130:           5:           4:           5:      1.0000:  FALSE
C...=.......:      0.4918:         131:          13:          10:           6:      0.0031:  TRUE
C...=...1...:         0.0:         132:           2:           1:           0:      1.0000:  FALSE
C...=...C...:         0.0:         133:           6:           5:           1:      1.0000:  FALSE
C...C...(...:         0.0:         134:           7:          10:           5:      1.0000:  FALSE
C...C.......:      0.2901:         135:          11:          15:           5:      0.0027:  TRUE
C...C...1...:         0.0:         136:           1:           4:           1:      1.0000:  FALSE
C...C...2...:         0.0:         137:           4:           6:           1:      1.0000:  FALSE
C...C...3...:         0.0:         138:           0:           2:           1:      1.0000:  FALSE
C...C...4...:         0.0:         139:           4:           1:           0:      1.0000:  FALSE
C...C...5...:         0.0:         140:           1:           1:           2:      1.0000:  FALSE
C...C...=...:         0.0:         141:           0:           1:           0:      1.0000:  FALSE
C...C...C...:         0.0:         142:           5:           8:           3:      1.0000:  FALSE
C...N...(...:         0.0:         143:           4:           1:           1:      1.0000:  FALSE
C...O...(...:         0.0:         144:           4:           1:           0:      1.0000:  FALSE
C...S...(...:         0.0:         145:           1:           4:           0:      1.0000:  FALSE
C...c...(...:         0.0:         146:           2:           1:           0:      1.0000:  FALSE
C...c...1...:         0.0:         147:           0:           3:           1:      1.0000:  FALSE
C...c...2...:         0.0:         148:           5:           2:           0:      1.0000:  FALSE
C...c...3...:         0.0:         149:           2:           3:           0:      1.0000:  FALSE
C...c...4...:         0.0:         150:           0:           0:           1:      1.0000:  FALSE
F...(...(...:         0.0:         151:           3:           1:           1:      1.0000:  FALSE
F...(.......:         0.0:         152:           3:           2:           1:      1.0000:  FALSE
F...(...1...:         0.0:         153:           0:           0:           1:      1.0000:  FALSE
F...(...C...:         0.0:         154:           1:           0:           0:      1.0000:  FALSE
F...(...F...:         0.0:         155:           2:           0:           0:      1.0000:  FALSE
F...........:         0.0:         156:           3:           2:           1:      1.0000:  FALSE
F...1.......:         0.0:         157:           1:           0:           0:      1.0000:  FALSE
Br..(.......:         0.0:         158:           0:           1:           0:      1.0000:  FALSE
Br..(...3...:         0.0:         159:           0:           1:           0:      1.0000:  FALSE
Br..........:         0.0:         160:           0:           1:           0:      1.0000:  FALSE
Cl..(...(...:         0.0:         161:           1:           2:           0:      1.0000:  FALSE
Cl..(.......:      0.3989:         162:          10:           4:           0:      1.0000:  TRUE
Cl..(.../...:         0.0:         163:           0:           1:           0:      1.0000:  FALSE
Cl..(...1...:         0.0:         164:           5:           3:           0:      1.0000:  FALSE
Cl..(...2...:         0.0:         165:           2:           1:           0:      1.0000:  FALSE
Cl..(...=...:         0.0:         166:           1:           0:           0:      1.0000:  FALSE
Cl..(...F...:         0.0:         167:           1:           0:           0:      1.0000:  FALSE
Cl..(...Cl..:         0.0:         168:           2:           1:           0:      1.0000:  FALSE
Cl..........:     -0.2144:         169:          10:           4:           0:      1.0000:  TRUE
N...#.......:         0.0:         170:           2:           1:           2:      1.0000:  FALSE
N...#...C...:         0.0:         171:           2:           1:           2:      1.0000:  FALSE
N...(...(...:         0.0:         172:           2:           1:           0:      1.0000:  FALSE
N...(.......:     -0.3552:         173:          13:          13:           5:      0.0005:  TRUE
N...(.../...:         0.0:         174:           0:           1:           0:      1.0000:  FALSE
N...(...1...:         0.0:         175:           3:           5:           0:      1.0000:  FALSE
N...(...2...:         0.0:         176:           1:           1:           0:      1.0000:  FALSE
N...(...3...:         0.0:         177:           1:           0:           0:      1.0000:  FALSE
N...........:      0.3632:         178:          15:          14:           6:      0.0003:  TRUE
N...1.......:         0.0:         179:           1:           2:           2:      1.0000:  FALSE
N...1...C...:         0.0:         180:           0:           0:           1:      1.0000:  FALSE
N...2.......:         0.0:         181:           0:           1:           0:      1.0000:  FALSE
N...C...(...:         0.0:         182:           4:           1:           1:      1.0000:  FALSE
N...C.......:         0.0:         183:           4:           1:           1:      1.0000:  FALSE
N...c...1...:         0.0:         184:           0:           2:           0:      1.0000:  FALSE
O...(...(...:     -0.2304:         185:          42:          44:          15:      0.0015:  TRUE
O...(.......:     -0.3823:         186:          91:          88:          36:      0.0001:  TRUE
O...(.../...:         0.0:         187:           1:           0:           0:      1.0000:  FALSE
O...(...1...:         0.0:         188:           1:           2:           0:      1.0000:  FALSE
O...(...2...:         0.0:         189:           1:           2:           1:      1.0000:  FALSE
O...(...3...:         0.0:         190:           1:           0:           0:      1.0000:  FALSE
O...(...=...:         0.0:         191:           4:           3:           1:      1.0000:  FALSE
O...(...C...:         0.0:         192:           5:           3:           4:      1.0000:  FALSE
O...(...F...:         0.0:         193:           0:           1:           0:      1.0000:  FALSE
O...(...N...:         0.0:         194:           0:           1:           1:      1.0000:  FALSE
O...(...O...:         0.0:         195:           5:           1:           0:      1.0000:  FALSE
O...........:     -0.3111:         196:         105:         102:          42:      0.0000:  TRUE
O...1.......:         0.0:         197:           3:           1:           0:      1.0000:  FALSE
O...1...=...:         0.0:         198:           3:           1:           0:      1.0000:  FALSE
O...=...(...:      0.0528:         199:         105:         102:          42:      0.0000:  TRUE
O...=.......:     -0.1286:         200:         105:         102:          42:      0.0000:  TRUE
O...=...2...:         0.0:         201:           3:           1:           0:      1.0000:  FALSE
O...C...(...:         0.0:         202:           4:           1:           0:      1.0000:  FALSE
O...C.......:         0.0:         203:           5:           3:           0:      1.0000:  FALSE
O...c...1...:         0.0:         204:           1:           2:           0:      1.0000:  FALSE
O...c...2...:         0.0:         205:           2:           1:           0:      1.0000:  FALSE
O...c...3...:         0.0:         206:           1:           0:           0:      1.0000:  FALSE
S...(...(...:         0.0:         207:           0:           1:           0:      1.0000:  FALSE
S...(.......:         0.0:         208:           1:           7:           0:      1.0000:  FALSE
S...........:         0.0:         209:           1:           7:           0:      1.0000:  FALSE
S...C...(...:         0.0:         210:           0:           1:           0:      1.0000:  FALSE
S...C.......:         0.0:         211:           1:           4:           0:      1.0000:  FALSE
S...C...C...:         0.0:         212:           0:           3:           0:      1.0000:  FALSE
S...c...1...:         0.0:         213:           0:           1:           0:      1.0000:  FALSE
\...........:         0.0:         214:           3:           4:           4:      1.0000:  FALSE
\...C.......:         0.0:         215:           3:           4:           4:      1.0000:  FALSE
\...C...=...:         0.0:         216:           3:           4:           4:      1.0000:  FALSE
\...c...1...:         0.0:         217:           3:           4:           4:      1.0000:  FALSE
[C@@H]......:         0.0:         218:           4:           2:           0:      1.0000:  FALSE
[C@H].......:         0.0:         219:           4:           2:           0:      1.0000:  FALSE
[N+]........:     -0.2728:         220:         100:         102:          42:      0.0004:  TRUE
[O-]........:      0.0456:         221:         100:         102:          42:      0.0004:  TRUE
[N].........:         0.0:         222:           5:           0:           0:      1.0000:  FALSE
[n+]........:         0.0:         223:           5:           2:           4:      1.0000:  FALSE
[nH]........:         0.0:         224:           6:           2:           4:      1.0000:  FALSE
c...(...(...:      0.4385:         225:          44:          40:          19:      0.0012:  TRUE
c...(.......:      0.2815:         226:         105:         101:          42:      0.0001:  TRUE
c...(...1...:      0.2701:         227:          39:          42:          19:      0.0016:  TRUE
c...(...2...:     -0.1453:         228:           9:           7:           3:      0.0018:  TRUE
c...(...3...:         0.0:         229:           5:           2:           2:      1.0000:  FALSE
c...(...4...:         0.0:         230:           4:           4:           2:      1.0000:  FALSE
c...(...5...:         0.0:         231:           0:           1:           0:      1.0000:  FALSE
c...(...=...:         0.0:         232:           1:           0:           0:      1.0000:  FALSE
c...(...C...:     -0.4805:         233:          15:          15:          14:      0.0087:  TRUE
c...(...F...:         0.0:         234:           1:           0:           1:      1.0000:  FALSE
c...(...Br..:         0.0:         235:           0:           1:           0:      1.0000:  FALSE
c...(...Cl..:      0.0266:         236:           8:           3:           0:      1.0000:  TRUE
c...(...N...:      0.1355:         237:          10:          10:           4:      0.0002:  TRUE
c...(...O...:     -0.4790:         238:          36:          27:          12:      0.0021:  TRUE
c...(...S...:         0.0:         239:           1:           6:           0:      1.0000:  FALSE
c...(...c...:      0.0111:         240:          88:          93:          38:      0.0007:  TRUE
c...........:     -0.0560:         241:         105:         102:          42:      0.0000:  TRUE
c.../...(...:         0.0:         242:           4:           3:           5:      1.0000:  FALSE
c.../.......:         0.0:         243:           4:           3:           5:      1.0000:  FALSE
c.../...C...:         0.0:         244:           1:           0:           1:      1.0000:  FALSE
c...1...(...:     -0.4889:         245:          54:          63:          29:      0.0024:  TRUE
c...1.......:      0.2172:         246:         104:         101:          42:      0.0001:  TRUE
c...1...2...:      0.0179:         247:          21:          19:           6:      0.0025:  TRUE
c...1...3...:         0.0:         248:           3:           1:           2:      1.0000:  FALSE
c...1...=...:         0.0:         249:           0:           1:           0:      1.0000:  FALSE
c...1...C...:      0.0157:         250:          11:          10:           0:      1.0000:  TRUE
c...1...F...:         0.0:         251:           1:           0:           0:      1.0000:  FALSE
c...1...N...:         0.0:         252:           1:           2:           1:      1.0000:  FALSE
c...1...c...:      0.3540:         253:          77:          76:          32:      0.0003:  TRUE
c...2...(...:      0.0322:         254:          32:          25:          12:      0.0017:  TRUE
c...2.......:     -0.3551:         255:          78:          68:          31:      0.0009:  TRUE
c...2...1...:     -0.3810:         256:           9:          10:           3:      0.0024:  TRUE
c...2...3...:         0.0:         257:           2:           4:           1:      1.0000:  FALSE
c...2...4...:         0.0:         258:           1:           3:           2:      1.0000:  FALSE
c...2...=...:         0.0:         259:           1:           1:           0:      1.0000:  FALSE
c...2...C...:         0.0:         260:           5:           3:           1:      1.0000:  FALSE
c...2...N...:         0.0:         261:           0:           1:           0:      1.0000:  FALSE
c...2...c...:      0.2098:         262:          76:          61:          30:      0.0015:  TRUE
c...3...(...:     -0.2582:         263:          13:          13:           5:      0.0005:  TRUE
c...3.......:      0.0808:         264:          42:          46:          18:      0.0010:  TRUE
c...3...1...:         0.0:         265:           4:           6:           1:      1.0000:  FALSE
c...3...2...:         0.0:         266:           1:           1:           1:      1.0000:  FALSE
c...3...4...:         0.0:         267:           6:           5:           4:      1.0000:  FALSE
c...3...5...:         0.0:         268:           0:           2:           1:      1.0000:  FALSE
c...3...C...:         0.0:         269:           3:           4:           3:      1.0000:  FALSE
c...3...c...:     -0.3979:         270:          42:          46:          16:      0.0013:  TRUE
c...4...(...:         0.0:         271:           3:           7:           3:      1.0000:  FALSE
c...4.......:     -0.3859:         272:          18:          17:           9:      0.0022:  TRUE
c...4...5...:         0.0:         273:           0:           1:           0:      1.0000:  FALSE
c...4...C...:         0.0:         274:           2:           1:           0:      1.0000:  FALSE
c...4...c...:      0.4071:         275:          16:          16:           9:      0.0030:  TRUE
c...5...(...:         0.0:         276:           3:           0:           0:      1.0000:  FALSE
c...5.......:         0.0:         277:           5:           6:           4:      1.0000:  FALSE
c...5...1...:         0.0:         278:           0:           1:           0:      1.0000:  FALSE
c...5...c...:         0.0:         279:           5:           6:           4:      1.0000:  FALSE
c...=.......:         0.0:         280:           3:           1:           0:      1.0000:  FALSE
c...=...1...:         0.0:         281:           3:           1:           0:      1.0000:  FALSE
c...C.......:      0.2836:         282:           8:           7:           1:      0.0065:  TRUE
c...C...1...:         0.0:         283:           1:           1:           0:      1.0000:  FALSE
c...C...=...:         0.0:         284:           3:           2:           0:      1.0000:  FALSE
c...C...C...:         0.0:         285:           3:           3:           1:      1.0000:  FALSE
c...C...S...:         0.0:         286:           1:           0:           0:      1.0000:  FALSE
c...N.......:         0.0:         287:           0:           2:           0:      1.0000:  FALSE
c...O.......:         0.0:         288:           4:           3:           0:      1.0000:  FALSE
c...O...=...:         0.0:         289:           3:           1:           0:      1.0000:  FALSE
c...O...C...:         0.0:         290:           1:           2:           0:      1.0000:  FALSE
c...S...(...:         0.0:         291:           0:           1:           0:      1.0000:  FALSE
c...S.......:         0.0:         292:           0:           1:           0:      1.0000:  FALSE
c...\.......:         0.0:         293:           3:           4:           4:      1.0000:  FALSE
c...\...C...:         0.0:         294:           3:           4:           4:      1.0000:  FALSE
c...c...(...:     -0.0992:         295:         102:         100:          42:      0.0002:  TRUE
c...c.......:      0.0065:         296:         105:         102:          42:      0.0000:  TRUE
c...c...1...:     -0.0513:         297:          92:          79:          32:      0.0011:  TRUE
c...c...2...:     -0.0444:         298:          62:          51:          27:      0.0020:  TRUE
c...c...3...:      0.3518:         299:          30:          32:          11:      0.0014:  TRUE
c...c...4...:      0.2969:         300:          13:          16:           7:      0.0024:  TRUE
c...c...5...:         0.0:         301:           4:           2:           1:      1.0000:  FALSE
c...c...c...:      0.0855:         302:          97:          94:          40:      0.0003:  TRUE
c...n...(...:         0.0:         303:           3:           3:           1:      1.0000:  FALSE
c...n...1...:         0.0:         304:           4:           6:           2:      1.0000:  FALSE
c...n...2...:         0.0:         305:           0:           3:           0:      1.0000:  FALSE
c...n...3...:         0.0:         306:           0:           4:           0:      1.0000:  FALSE
c...s...2...:         0.0:         307:           1:           0:           0:      1.0000:  FALSE
n...(...(...:         0.0:         308:           1:           1:           0:      1.0000:  FALSE
n...(.......:         0.0:         309:           4:           3:           2:      1.0000:  FALSE
n...(...O...:         0.0:         310:           1:           2:           0:      1.0000:  FALSE
n...(...c...:         0.0:         311:           2:           0:           1:      1.0000:  FALSE
n...(...n...:         0.0:         312:           0:           0:           1:      1.0000:  FALSE
n...........:      0.1490:         313:          10:          16:           5:      0.0040:  TRUE
n...1...(...:         0.0:         314:           2:           4:           1:      1.0000:  FALSE
n...1.......:     -0.4924:         315:           9:           9:           5:      0.0029:  TRUE
n...1...C...:         0.0:         316:           0:           3:           0:      1.0000:  FALSE
n...1...c...:         0.0:         317:           7:           5:           4:      1.0000:  FALSE
n...2...(...:         0.0:         318:           2:           1:           1:      1.0000:  FALSE
n...2.......:         0.0:         319:           3:           3:           1:      1.0000:  FALSE
n...2...c...:         0.0:         320:           0:           2:           0:      1.0000:  FALSE
n...3.......:         0.0:         321:           0:           4:           0:      1.0000:  FALSE
n...3...c...:         0.0:         322:           0:           3:           0:      1.0000:  FALSE
n...c...(...:         0.0:         323:           1:           5:           1:      1.0000:  FALSE
n...c.......:         0.0:         324:           7:          13:           3:      1.0000:  FALSE
n...c...1...:         0.0:         325:           3:           2:           1:      1.0000:  FALSE
n...c...2...:         0.0:         326:           1:           3:           1:      1.0000:  FALSE
n...c...3...:         0.0:         327:           0:           2:           0:      1.0000:  FALSE
n...c...c...:         0.0:         328:           2:           3:           0:      1.0000:  FALSE
o...(.......:         0.0:         329:           1:           0:           0:      1.0000:  FALSE
o...(...c...:         0.0:         330:           1:           0:           0:      1.0000:  FALSE
o...........:         0.0:         331:           5:           2:           0:      1.0000:  FALSE
o...1...(...:         0.0:         332:           1:           0:           0:      1.0000:  FALSE
o...1.......:         0.0:         333:           5:           2:           0:      1.0000:  FALSE
o...1...c...:         0.0:         334:           4:           2:           0:      1.0000:  FALSE
s...(.......:         0.0:         335:           0:           1:           0:      1.0000:  FALSE
s...(...c...:         0.0:         336:           0:           1:           0:      1.0000:  FALSE
s...........:         0.0:         337:           1:           1:           0:      1.0000:  FALSE
s...2...(...:         0.0:         338:           0:           1:           0:      1.0000:  FALSE
s...2.......:         0.0:         339:           1:           1:           0:      1.0000:  FALSE
s...2...1...:         0.0:         340:           1:           0:           0:      1.0000:  FALSE
s...c.......:         0.0:         341:           1:           0:           0:      1.0000:  FALSE
s...c...3...:         0.0:         342:           1:           0:           0:      1.0000:  FALSE
Threshold=7 Number of SMILES Attributes(SA)=342 Number of active SA=86

* 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 (...Cl..(...
   2 2...c...2...
   3 Cl..(.......
   4 Cl..........
   5 c...(...Cl..
   6 c...1...C...

* List of attributes which are absent in invisible training and calibration sets and not blocked:
Empty
