11595
 OpenBabel05082101303D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.4359    0.9724   -0.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802   -0.2750   -0.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4695   -1.3015    0.2389 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007    0.9351    0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3115   -0.3573    0.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    0.8280   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9829   -0.7015   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8364   -0.1003   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0347    1.1420    1.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640    1.7773    0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6970   -1.1964    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875   -0.2137    1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367    1.7660   -0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8472    0.6593   -1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040   -1.5114   -0.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649   -1.0522   -1.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5270    0.1560   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172   -1.2226   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9583   -2.1768    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4696   -1.3424    0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  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
M  END
>  <PUBCHEM_COMPOUND_CID>
11595

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
16
20
10
6
17
2
12
19
13
5
9
7
4
15
8
3
14
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
18 0.37
19 0.37
2 -0.73
20 0.37
3 -0.8
6 0.3
8 0.69

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 donor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00002D4B00000010

>  <PUBCHEM_MMFF94_ENERGY>
3.2423

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.352

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 11819270040476327178
12932741 1 18339912783771176837
12932764 1 17603579720821627117
20651381 17 12391503161996900052
23552423 10 18113619031488591645
29004967 10 18131346406393030576
3248919 1 18340476837652499452

>  <PUBCHEM_SHAPE_MULTIPOLES>
148.8
4.57
1.16
0.8
0.13
0.02
0.01
1.17
-0.02
0.25
0.03
-0.39
0
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
267.947

>  <PUBCHEM_SHAPE_VOLUME>
95.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
