1213
 OpenBabel05082101303D

 35 36  0  0  1  0  0  0  0  0999 V2000
   -0.1882    0.5287    1.7495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2335   -0.8590   -0.2324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0334    0.5993    0.3065 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3975    1.1720    0.0977 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8631   -1.7785    0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316   -1.3677    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574    1.5329   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594    0.1875    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2813   -1.2463    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7712   -0.4442   -0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463    1.0089    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1893   -0.9870   -1.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    1.6533   -1.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823    2.0672    0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -2.7867   -0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072   -1.8955    1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602   -1.4616    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8174   -2.3770   -0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157    1.6690   -1.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0389    2.5282    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    0.1798    1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664    0.5398    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -1.3062   -0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930   -1.8957    0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7140   -0.8008    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942   -0.4987   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149    1.6423   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6815    1.0979    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8151   -0.8889   -2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390   -1.9792   -2.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8217   -0.2534   -2.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866    0.8406   -2.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9963    2.3405   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968    2.2051   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389    1.4334    2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  6  0  0  0
  3  1  1  1  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  1  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  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
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1213

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
3 0.28
35 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
6 2 3 4 5 8 9 rings
6 2 3 6 7 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
000004BD00000006

>  <PUBCHEM_MMFF94_ENERGY>
39.6747

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.312

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12436772933414347046
12491281 212 18113912584055951781
12524768 44 17910675362958959343
13024252 1 16011583490807394682
14128692 85 18342455902637073634
144361 1 18127720208132924548
14817 1 11131264533498751116
15219459 52 18334017193970114486
15557651 10 17628367265645415363
15775835 57 18202281441555179873
16945 1 18336825295022312755
20511035 2 18343294838651729407
21501502 16 18410859862918046123
22344851 262 18336816559459954280
23419403 2 15680454731873326346
23552423 10 18333731329473647155
241688 4 17760652468900112986
2748010 2 17616813236699303567
369184 2 16988552515857824826
5084963 1 18341615892943787136
528862 383 18187921815612318114
528886 8 18335410318125747472
68250623 7 18261964028085640755

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
3.39
1.91
1.23
0.68
0
-0.25
-0.19
0.18
-0.31
-0.23
-0.19
-0.05
-0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
532.719

>  <PUBCHEM_SHAPE_VOLUME>
150.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
