439712
  -OEChem-04272400193D

 31 33  0     1  0  0  0  0  0999 V2000
    0.1702    0.8913   -0.1283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061   -2.7301    0.8307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -0.2836   -0.4909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0833   -1.5074    0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7881   -0.0919 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1727   -0.5137   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331    0.7344   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399   -0.0190   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5750   -0.5534   -0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2815    1.9148   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114   -0.6048   -1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4189    0.8106    0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205    0.6265   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    1.8597   -0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631   -0.3607   -0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7704    1.0546    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7424    0.4689    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4394   -0.4313   -1.5721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583   -1.3296    1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6959   -2.3941    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180   -2.2278   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990   -1.5060   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    2.8815   -0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -1.2547   -1.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6827    1.2683    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0351   -2.2820    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4058    0.5822   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541    2.7778   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1200   -0.8173   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0663    1.6980    1.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7948    0.6582    0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439712

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.68
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 0.42
30 0.15
31 0.15
5 0.42
6 -0.14
7 0.08
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
6 1 3 4 5 6 7 rings
6 6 7 9 10 13 14 rings
6 8 11 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0006B5A000000001

> <PUBCHEM_MMFF94_ENERGY>
52.1999

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.476

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18410854330720665470
11471102 20 18408602556856067212
11543360 7 16558467607814381796
11796584 16 15195297395402614948
12107183 9 17693382135979095217
12236239 1 18131069325363061965
12644460 14 18259982639581944498
13009979 54 17629485185582754426
13140716 1 18263360446882162066
13380535 76 18409167753024929026
13583140 156 16009292327386287516
13862211 1 18336261229264157010
14251717 144 18410290307051813486
15196674 1 18411982498222462934
15309172 13 18260829331927507319
15342168 16 18043536216237829300
15375358 24 17458341940327548493
15442244 35 18125161528473842033
15536298 74 18273497849284490950
15669948 3 17561073731506366783
15775835 57 18272938227920369297
16945 1 18334572417551761246
17834072 33 18271803549453619935
1813 80 17838904737446341646
18186145 218 18410575097827685900
19050596 39 18343021086305759417
19422 9 18131914849256332111
200 152 18272645775413178773
20279233 1 17095526184421238331
204376 136 18188212116725710076
20645477 70 18411978027330663999
21267235 1 18271816726197116527
21524375 3 18341049722012794222
2255824 54 18410295796130911014
22854114 111 18409451379511060741
22854114 59 18261111885078315221
231179 274 17895184511080678788
23402539 116 17704068512258348717
23402655 69 18272651250921799573
23557571 272 15841556266786734281
23558518 356 17611744909460987138
23559900 14 16916233130667884687
25 1 18408887360532697934
2748010 2 18119258491606046990
33824 294 18333731312372990338
474 4 18336547217370332780
4990 188 17775014491830202556
5104073 3 18411418444478408019
57096353 35 18130781304692792245
633830 44 18341620342735777444
7364860 26 18341333284518125782
77492 1 18131627859916081623
81539 233 18113336418662207990
8272917 22 18339365162793418367
9981440 41 17050184772907720728
9999458 23 18187086170001579878

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
8.94
1.98
0.88
4.16
0.61
0.03
-2.67
-0.17
-1.79
0.38
0.64
0.06
-0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
740.747

> <PUBCHEM_SHAPE_VOLUME>
182

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$