95086
 OpenBabel05082101313D

 36 37  0  0  0  0  0  0  0  0999 V2000
   -3.6747   -1.3441    1.6462 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6748    1.3442    1.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315   -1.6214    1.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    1.6214    1.6881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041    2.7880   -2.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7040   -2.7880   -2.5538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7221    0.0611   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221   -0.0611   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5072   -0.7209    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    0.7209    0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3251    0.9772   -0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252   -0.9772   -0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955   -0.5869    0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955    0.5869    0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7134    1.1110   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134   -1.1110   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987    0.3290   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4987   -0.3290   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427    2.0668   -1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427   -2.0670   -1.7824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222   -2.5998    1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222    2.5998    1.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082    1.5856   -1.5285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082   -1.5857   -1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5817    0.4280   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5817   -0.4280   -0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4438    2.1272   -1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438   -2.1274   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345   -1.6203    1.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289    2.0330    2.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2710   -3.2439    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7475   -2.4542    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7210   -3.0880    1.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2734    3.2332    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7757    2.4503    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6923    3.1029    1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95086

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.08
11 -0.15
12 -0.15
13 0.08
14 0.08
15 0.09
16 0.09
17 -0.15
18 -0.15
19 0.42
2 -0.36
20 0.42
21 0.28
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.06
28 0.06
29 0.45
3 -0.53
30 0.45
4 -0.53
5 -0.57
6 -0.57
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
1 6 acceptor
6 7 9 11 13 15 17 rings
6 8 10 12 14 16 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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>
14

>  <PUBCHEM_CONFORMER_ID>
0001736E00000004

>  <PUBCHEM_MMFF94_ENERGY>
87.4772

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

>  <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17969195946567887040
10369192 42 17983586479185308020
11578080 2 18339094717061011437
11582403 64 17331051457294134713
11725454 13 18049964944792804028
11796584 16 17898010132096586698
12160290 23 17458628865981917181
12553582 1 17459207320667226147
12623949 98 17842304680950344599
12788726 201 16154579569461972561
13134695 92 17844527704592877094
13583140 156 18335686231383820346
13911987 19 17915733391631143376
14178342 30 17458613497897673427
15219456 202 18413387656976803144
15842332 3 15770052813402420158
15961568 22 17751083732874088772
16752209 62 17385729101486760859
1813 80 17897461690568513099
18186145 218 18264490581120557493
18915476 22 18131070441727465894
19049666 15 18338516313804112105
20600515 1 17824270525679964939
20645477 70 18060127705209186438
20693207 138 18268449995496359582
21065201 7 18040718034886467010
21285901 2 18335709402864523799
22112679 90 16226045569934789029
22182313 1 18410573980856484060
2255824 54 17418099793571769870
22943178 12 18411420587635394007
23526113 38 18197777700452487918
23557571 272 18260271849557417125
23559900 14 18115587037702791414
23598291 2 16200437952787770724
458136 41 17845663676145267818
6049 1 18338808835473722220
621550 34 18270405017364416514
621550 5 18193589768157505059
633830 44 18125706908212603349
6913067 236 18195233649589146219
7399639 24 18268428108342544586
7615 1 15719111357355786542
77492 1 15769772442232291356
81228 2 17968390025897678641
88987 49 17604145930639272133
9658208 31 18115869586595561773

>  <PUBCHEM_SHAPE_MULTIPOLES>
417.53
8.1
2.85
2.17
0
0
0.87
0
-0.55
0
1
0
0
5.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
905.225

>  <PUBCHEM_SHAPE_VOLUME>
228.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
