36225
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.5907    1.2660   -0.0647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2902   -1.3710    0.3051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461   -0.3301    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5917   -0.6488    0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    0.9651    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    0.2250   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960    0.5199   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -1.0702    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922   -0.9232   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704    2.1076    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573   -0.7404   -0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6790   -1.5457    1.0792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1199    0.1369    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491    1.0215   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2177    1.2079    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512   -1.9429    0.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579   -0.0539   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3429   -1.1764   -0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8236   -1.7627   -1.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675    2.2234    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424    3.0453   -0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4196    1.9811   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871   -1.2523    0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8087   -0.4597   -0.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157   -1.4414   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
36225

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.14
16 0.15
2 -0.62
3 0.17
4 0.14
5 0.17
6 0.17
7 0.14
8 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 9 hydrophobe
6 1 2 3 5 6 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00008D810000000B

>  <PUBCHEM_MMFF94_ENERGY>
24.8479

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

>  <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18335702728073616573
12032990 46 18336835302475856867
12423570 1 11815903370078938739
12897270 3 18409445903564843455
12932764 1 17704067396057078646
13380535 76 18193556662307020153
14325111 11 18409733924456861000
16945 1 18336270127581332378
193761 8 17905045854813608643
21040471 1 18048881796937593896
21293036 1 18261107529828496423
21501502 16 18192710046975410690
23402539 116 18341322353467401670
23402655 69 18265597816070275037
23552423 10 18116439145918050098
2748010 2 18194126217825249254
369184 2 17846499227414529504
5084963 1 18273217508121104760
6333449 129 18341331076546096417

>  <PUBCHEM_SHAPE_MULTIPOLES>
216.41
5.18
1.69
0.72
2.2
0.67
-0.05
-1.41
-0.88
-0.76
0.01
-0.27
-0.09
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
435.552

>  <PUBCHEM_SHAPE_VOLUME>
127.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
