93847
 OpenBabel05082101313D

 37 37  0  0  1  0  0  0  0  0999 V2000
    1.6556   -0.2705   -0.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981   -1.1324    1.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910   -1.1611    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486   -0.0503    0.6840 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7300   -0.5018   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450    1.2444   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468    0.6042   -1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925   -1.8966   -1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737   -2.2116    1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931    1.5104   -1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637   -0.5563    0.8123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047    2.2727    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314    3.1563    1.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -0.6980   -0.3412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461   -0.3095   -1.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7772    0.2208    1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2072   -0.0709    0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4313   -1.2504   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669    1.1986   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4037    0.1707   -2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0699   -2.5109   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311   -2.5732   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648   -1.2063   -1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863   -2.9651    0.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626   -2.7391    1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1030   -1.7475    2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3652    2.4498   -1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787    1.8635    0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7948    2.9008   -0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756    3.9319    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185    2.5842    2.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101    3.6601    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5630   -0.2159    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640   -1.7857   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6931   -0.6219   -1.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029   -0.7697   -2.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5932    0.7743   -1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  1  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
93847

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
21
41
42
39
16
24
33
43
10
22
29
12
23
31
44
15
17
5
13
34
40
9
45
35
14
28
6
20
3
27
46
7
11
32
36
19
37
38
4
8
25
18
2
30

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 -0.29
11 0.66
12 0.14
14 0.28
2 -0.57
27 0.15
4 0.2
6 -0.28
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
3 3 8 9 hydrophobe
6 3 4 5 6 7 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
00016E9700000015

>  <PUBCHEM_MMFF94_ENERGY>
28.0781

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10009880660809716695
12524768 44 18121763187520278215
13024252 1 16371025025684513231
13380535 239 17763441212698329711
14761567 1 18113885070400397683
14817 1 8959620693736496352
15279308 128 18341895156070401789
15490181 8 17617379480776778266
15775835 57 17531815619268613748
161256 15 18046906253947105875
16945 1 18040429984304081621
19765921 60 17676210165081631578
19837323 101 17910974451796861416
20082192 1 17842544416975280387
20645476 183 17677044621092339855
20711985 344 18057042411072819376
21524375 3 17261326799703243200
22344851 341 18117269461648480408
22802520 49 18118685662816264869
228727 97 18188218606579562824
23557571 272 18342737404180010848
23559900 14 18336261268103037178
2748010 2 17828473997024050039
3060560 45 17481372251006559069
353137 74 18188495657634463636
430814 3 17118333091828233528
4663303 62 17983580993994528200
6786 2 15396898178410690112
7364860 26 17841428438437415281
81228 2 18199473160373071592
84936 31 17201355415450521888

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
3.98
2.77
1.56
2.92
1.93
0.07
-1.59
-2.02
-0.43
0.98
0.26
-0.15
0.67

>  <PUBCHEM_SHAPE_SELFOVERLAP>
591.809

>  <PUBCHEM_SHAPE_VOLUME>
175.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
