140649
 OpenBabel05082101313D

 25 24  0  0  0  0  0  0  0  0999 V2000
    2.2158   -0.4007   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    1.0239   -0.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8965   -1.1733   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521    1.8505    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -2.6010    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    1.2876    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7643    0.2524    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4126    0.8238    0.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7948   -1.0633   -0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186   -0.3677    0.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561   -0.9191   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961    0.9827   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078    1.5262   -0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222   -1.1638   -1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2337   -0.8082    0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4110    1.9179    1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    2.8731   -0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175   -3.1236    0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   -3.1566   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072   -2.6252    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145    0.0899    1.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574    0.9589   -0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1572   -1.8126   -0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148   -1.4593   -0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4467   -0.9358   -1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
140649

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
12
3
4
8
10
13
2
9
11
5
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
4 0.2
6 -0.2
7 0.2
8 -0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 5 hydrophobe
1 9 hydrophobe
5 1 2 3 4 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
000225690000000C

>  <PUBCHEM_MMFF94_ENERGY>
8.3975

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11987891 36 18336549429463048203
12897270 3 18408323310867305797
14128692 85 18342461408885399932
14251711 518 18122060905931972619
14251717 144 18339354275352113783
15757776 16 18340476863559388615
18185500 45 18267587896764760922
19021347 11 18408602582420356918
20201158 50 18334293141455933419
20645477 70 18271522087583584831
20724930 33 17761202224814675882
20871998 184 16463901511849092634
23380061 330 18271235110215411442
23552423 10 18409732850493575405
2897 32 18410574015374659815
58999712 38 18267579298488303719
66348 1 18266178529122137203
8199 65 18337951293872074447

>  <PUBCHEM_SHAPE_MULTIPOLES>
185.22
3.91
2.43
0.73
2.6
1.15
-0.03
0.47
-0.5
-1.09
0.31
0.01
0.02
-0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
333.029

>  <PUBCHEM_SHAPE_VOLUME>
117.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
