69320
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
   -0.5888   -1.2910   -0.1052 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5336   -0.6216    0.8493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5517   -0.4190   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1432   -0.2850    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549    1.0131   -0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213    1.0103    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209    1.2911    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8473   -0.9803   -0.4891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051    0.2823   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181   -0.0241    1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688   -1.6688    1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -0.6727    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3365   -1.0991   -1.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6502    1.2520   -1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6684    1.7315    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    1.1553   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920    1.7914    1.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225    2.2937    0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -1.8017   -0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4209    0.4782   -0.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  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  6  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69320

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
17 0.15
18 0.15
19 0.15
2 0.14
20 0.15
4 0.17
6 -0.15
7 -0.15
8 0.16
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00010EC800000007

>  <PUBCHEM_MMFF94_ENERGY>
15.8442

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18201719513956910290
12897270 3 18271529792306293220
14390081 3 18187646929115627964
15310529 11 17676482826637777113
15775835 57 18114189618163176764
16714656 1 18343863307801578395
16945 1 18272642442159854355
20653085 51 18187941533728234724
21040471 1 18055905503154104665
23552423 10 18337388219211692234
29004967 10 14836395930692122394
369184 2 8214141824236833007
5084963 1 18265607693539922482

>  <PUBCHEM_SHAPE_MULTIPOLES>
180.23
3.76
1.37
0.88
1.25
0.1
0.03
0.36
-0.94
-0.23
-0.04
0.22
0.04
-0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
361.487

>  <PUBCHEM_SHAPE_VOLUME>
105.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
