85742372
-OEChem-12282221493D
29 31 0 0 0 0 0 0 0999 V2000
-1.1418 1.5221 -0.2518 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2158 1.3515 -0.2247 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4645 -0.8141 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9712 0.4791 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3524 0.6533 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7199 0.1225 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0801 -0.9839 0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1584 0.0328 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3424 -1.8964 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2258 -0.4217 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7204 -1.6987 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9398 2.0114 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8150 -0.7770 -0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8937 0.7556 0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2072 -0.8640 -0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2858 0.6686 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9426 -0.1412 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3523 -1.9671 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9579 -2.9002 0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3027 -0.2773 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3952 -2.5375 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6227 2.6994 0.4603 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6232 2.4071 -1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0351 1.9912 -0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2611 -1.3446 -1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3996 1.3895 1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7188 -1.4936 -1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8585 1.2308 1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0265 -0.2088 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 4 1 0 0 0 0
2 6 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 9 2 0 0 0 0
4 5 2 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 18 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
10 11 2 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
14 16 2 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
85742372
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.31
10 -0.15
11 -0.15
12 0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.31
20 0.15
21 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
4 0.31
5 -0.14
6 0.31
7 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 1 2 3 4 6 7 rings
6 3 4 5 9 10 11 rings
6 8 13 14 15 16 17 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
17
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
1
> <PUBCHEM_CONFORMER_ID>
051C532400000001
> <PUBCHEM_MMFF94_ENERGY>
55.8099
> <PUBCHEM_FEATURE_SELFOVERLAP>
15.255
> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342735234478046136
10646746 165 18410854348006010240
10680689 15 18335145297332336619
11132069 177 18408323276449473637
11471102 20 17561080302885392048
11615757 297 16272208608882553266
12032990 46 18411986887700229331
12119455 92 17418088810765108014
12236239 1 17167580484340484946
12403259 415 18273495689026905848
12507560 40 18273213127418070928
13214271 11 18341889701620165445
13296908 3 18342459261496703958
13544592 145 18271816657467226894
13675066 3 18272368702287394456
13760787 5 16008749104518148654
14386348 63 18272373070548806814
14866123 147 17049941287079902418
15042514 8 18192155004753672411
15196674 1 18410575080684681206
15219456 202 18202845461277120238
15242439 84 18272089362041357252
15375358 24 18343862203915959678
15961568 22 18043247036739142780
16945 1 18334013917448150723
17804303 29 18409732897785578041
18175812 5 18273215309182206308
18186145 218 18273219668304992842
19026448 4 18202845456802759410
19141452 34 18130792321384620183
1986462 14 18407761434518532463
200 152 16702018660362143258
20279233 1 18272937124171757598
20510252 161 18343302552719156433
20645477 56 18409168775548846853
20645477 70 17346601829234820566
21033648 29 17846204566556041272
21065198 57 18342455941634547328
21065201 7 18335417959073287058
21267235 1 18335148621763929491
22854114 59 17775566463921022482
2297311 6 18339374019026324404
23175994 123 17561088016024352329
23366157 5 17606120838412749156
23402539 116 18409441484017050902
23557571 272 18412834585537761956
23559900 14 18340488864178139438
26918003 58 17989487420409216826
2838139 119 15937229146455771263
293599 30 18264489482310848533
4214541 1 18410575076099700000
43471831 8 18187078417021855371
474 4 16227752154448514572
495365 180 17559941169799409554
4990 188 18342178839050776966
5104073 3 18413107243152492338
542803 24 17240486901212631308
559249 180 18187640246305102410
573450 72 18040986337166683146
69090 78 18060415841374562342
7364860 26 18194969779768180756
77492 1 17022620879607985562
77779 3 18411702097346233376
9709674 26 18413394254141956990
> <PUBCHEM_SHAPE_MULTIPOLES>
339.89
9.87
1.73
0.84
4.5
0.08
0.01
-0.09
0.08
-1.92
-0.03
0.66
-0.02
1.05
> <PUBCHEM_SHAPE_SELFOVERLAP>
757.114
> <PUBCHEM_SHAPE_VOLUME>
179.8
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$