61260
 OpenBabel05082101303D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.4762    1.7501   -0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106   -1.0479   -0.2613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381    0.2240   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0838   -0.5007   -0.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0401    0.5849   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    1.0314    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7001   -1.1930    0.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694   -1.0648   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703    0.2160    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517   -1.2319   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -0.0004   -1.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2560   -1.8617   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3717    2.0921    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -1.7313    1.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648   -1.9083    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1638   -0.4631    1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278   -1.9841   -0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862    0.5273    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61260

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
6
14
2
3
10
17
12
16
7
18
8
9
4
15
11
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
12 0.27
13 0.15
17 0.15
18 0.15
2 0.03
3 -0.24
4 0.06
5 0.59
6 -0.15
8 -0.3
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 2 donor
1 7 hydrophobe
5 2 3 6 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>
7

>  <PUBCHEM_CONFORMER_ID>
0000EF4C00000006

>  <PUBCHEM_MMFF94_ENERGY>
6.9402

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18334584554876073837
15310529 11 17386016043698012606
16945 1 18341620256878499175
20653091 64 18409451418482212752
21040471 1 18269842071822078397
23552423 10 18262523730964658573
29004967 10 16732993019766404204
369184 2 15195280893958856239
5084963 1 18202847638709429883

>  <PUBCHEM_SHAPE_MULTIPOLES>
174.37
3.93
1.46
0.71
0.58
0.24
0.02
-1.05
0.44
0.28
0.06
0.18
-0.07
-0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
354.454

>  <PUBCHEM_SHAPE_VOLUME>
103.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
