98461
 OpenBabel05082101313D

 23 23  0  0  1  0  0  0  0  0999 V2000
    0.6905    0.1598   -1.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0524   -1.1242    0.6579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793   -0.5790   -0.5929 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5812    0.3187   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999    0.0391   -0.2995 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4715   -1.1834    0.5276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409   -0.4600    0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    1.5198    0.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    1.3092    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315   -1.4094   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068    0.7100   -1.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178   -0.0925   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224   -2.1052   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9513   -1.2017    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953   -0.8197    1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6300    0.1744    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0055   -1.3251   -0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699    1.2176    1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1114    2.1347    0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4958    2.1758    0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071    1.3704    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7517    2.2044   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    1.3277    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  6  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  6  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
98461

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
3 0.56
5 0.28
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0001809D0000000D

>  <PUBCHEM_MMFF94_ENERGY>
21.6584

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.339

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18264207083583255859
16945 1 18343577447547220534
18185500 45 18049157774361154673
20653085 51 17129305539563932992
20653091 64 18188210888444275842
21040471 1 18114466755101416942
21922407 69 18199160980384816303
23235685 24 18041561454825776740
23235687 12 17346881152110902213
24536 1 17488459663829931205
29004967 10 16443351931393759702
5084963 1 18040721337547330622

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.09
1.43
0.92
1.04
0.35
0.1
0.17
-0.36
-0.22
-0.34
-0.11
-0.04
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
336.598

>  <PUBCHEM_SHAPE_VOLUME>
106.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
