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

$$$$