116740
 OpenBabel05082101313D

 34 35  0  0  1  0  0  0  0  0999 V2000
   -0.9831   -0.2492    0.9052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217    0.2590   -0.2299 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5916   -0.9392   -0.8257 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8460   -1.2682    0.0308 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6618    1.3849    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7451   -0.0307    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792    0.7449   -1.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0235   -0.7110   -2.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    1.2344    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938   -0.1693    0.6179 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4929   -1.8595    1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959    0.4908   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    2.6832    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824   -1.5702    0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462   -1.8346   -0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265   -2.0436   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    0.1176   -0.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722   -0.1975    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0874    1.2384   -2.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522    0.2382   -2.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829   -1.5163   -2.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572   -0.7107   -2.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5848    2.0658    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605    0.4457    1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626   -1.1191    2.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7857   -2.6890    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3943   -2.2531    1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198    0.7456   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116    3.3764    1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978    2.5028    1.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140    3.1901   -0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0567   -1.5541    0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -2.2178   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242   -2.0372    1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  1  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  6  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  2  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
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  1  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
116740

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
27
16
2
31
11
7
17
32
22
4
18
15
30
1
20
28
19
14
21
24
8
25
6
26
23
12
3
9
13
29
10
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 0.42
12 -0.29
13 0.14
19 0.15
2 0.56
23 0.15
28 0.15
5 -0.28
6 0.14
7 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
5 1 2 7 10 12 rings
6 2 3 4 5 6 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0001C80400000002

>  <PUBCHEM_MMFF94_ENERGY>
25.9658

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17917710210067493172
108231 29 18336267937427638538
12326174 3 18272939340226987900
12423570 1 12933125463473165814
12524768 44 18059579022984167493
12696612 119 18271814582850134617
13172582 1 17917417752980745340
14115302 16 17897739673103562471
14787075 74 18189902105137487858
14817 1 11249336276821359453
16945 1 18125713736719369692
20201158 50 18261384525201731651
20511035 2 18054482756725484808
20711985 344 17767138513582955636
21501502 16 18261104167180242385
21524375 3 17480584184115681585
22344851 262 16588591881252452862
23419403 2 16456223806841298922
23559900 14 17972301933872594378
2748010 2 18201429234445351668
430814 3 17413313812064963569
5084963 1 18126278894259698352
528862 383 18128249180542155129
528886 8 17561366201208925828
53812654 72 17248632972298890258
68419 9 17539447265131638028
81228 2 17768535988640972137

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
3.69
2.1
1.49
1.52
0.79
0.72
-1.11
-0.61
-0.32
-0.74
-0.23
-0.45
0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
583.32

>  <PUBCHEM_SHAPE_VOLUME>
163.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
