87637
 OpenBabel05082101313D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -0.1726   -0.8482    0.1840 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9692    0.9290   -0.1629 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571    0.9744    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438   -0.1798    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390    0.4804    0.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972    1.3588   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252   -1.1175   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994   -1.2781    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821    2.8322   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514   -0.4051   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383   -2.7463    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    1.6348    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299    1.5524   -0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514   -0.7392    1.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490    0.2486    0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293   -0.5924   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0239   -1.9488   -0.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7116   -1.5873   -0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314    3.2001    0.8165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    3.3583   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600    3.0945   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768   -0.7429   -0.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -2.9901    0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3988   -3.2914    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986   -3.0972   -0.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
87637

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
3
7
8
6
2
9
5
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.16
11 0.14
2 -0.62
22 0.15
3 0.14
5 0.17
6 0.17
8 0.17
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0001565500000007

>  <PUBCHEM_MMFF94_ENERGY>
26.7349

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18264768950914807143
12423570 1 14226705299729334481
12897270 3 18337387266129359591
13380535 76 17765149862431934092
14128692 85 18201440298132893375
16945 1 18337955687591515083
18185500 45 18340488872161269427
193761 8 17977386032214620136
20645477 70 18340482391826396535
20871998 184 17332243100328427223
21040471 1 17761777664348124168
23552423 10 18340205292967055927
23559900 14 16612790792826519334
241688 4 18193558861193119560
2748010 2 16393812034913642727
5084963 1 18058454372907650113

>  <PUBCHEM_SHAPE_MULTIPOLES>
216.41
3.41
2.77
0.69
1.95
0.48
0.03
-1.37
0.16
-1.14
0.11
0.2
-0.07
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
437.121

>  <PUBCHEM_SHAPE_VOLUME>
126.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
