12582
 OpenBabel01122615033D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -3.1278   -0.9272   -0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085    0.1205    0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -0.5884   -0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -0.6530    0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605   -0.2216    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1243    1.1004   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088    0.1763   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5248    2.1737    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9943   -1.1806    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    0.2087    1.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4813    1.1429    0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3767   -0.6932   -1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8573   -1.6005    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828   -1.6427    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405    1.4339   -1.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120    0.9952   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7721   -0.3476   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8922    1.1813   -0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    0.2712    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350    2.3442    1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    3.1204   -0.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388    1.8954    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621   -2.1525    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  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  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  3  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12582

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
23
18
15
20
10
14
17
2
13
6
16
19
22
11
9
3
5
8
4
7
21

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
14 0.15
2 0.14
23 0.06
4 -0.29
5 -0.12
6 0.14
9 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 7 hydrophobe
1 8 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>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0000312600000001

>  <PUBCHEM_MMFF94_ENERGY>
0.0179

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14201389499813810950
12897270 3 18335979843764022926
12932764 1 17346586470521388198
14325111 11 18336828602690553514
14390081 3 18335981987300726864
15310529 11 18273211976440799214
18342897 69 18410003347444304322
20653085 51 18192445082116593624
21040471 1 17978498742044801345
228727 97 18040713675373166930
23380061 127 18410288099855218226
23402539 116 18335973255516351694
23552423 10 17970620792740109290
3248919 1 18268135479773635558

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
5.34
1.61
0.75
4.77
0.84
0
-0.6
-0.72
-1.51
0.1
0.02
0.07
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
327.04

>  <PUBCHEM_SHAPE_VOLUME>
114.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$