92659
 OpenBabel05082101313D

 33 34  0  0  1  0  0  0  0  0999 V2000
   -0.2667    1.7867   -0.0294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6430   -1.3287    1.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4658    0.5545    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4355   -0.5312    0.7394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    0.1645   -1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6370    0.8836    1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672   -0.6360    0.1862 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0985   -0.9728   -1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.2478    1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4613    0.7634    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081   -0.6559   -0.1732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5065    1.6921   -0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659   -1.4724   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -1.5164    0.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368   -0.2891    1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772    1.0479   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -0.1011   -1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    1.1491    2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503    1.7890    0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -1.1487   -2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5969   -1.9038   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936   -1.1149    1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    0.0736    1.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748    1.1832    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4253    0.7134   -0.5134 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -1.5258   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8266    0.1590   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    1.3856   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9363    2.6987   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5622   -0.9694   -1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -2.4313   -0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0135   -1.7153   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470   -2.2076    1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  2  1  1  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 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
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92659

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
12 0.28
2 -0.68
3 0.28
33 0.4
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 2 donor
6 1 3 4 7 10 12 rings
6 3 5 6 8 9 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000169F300000005

>  <PUBCHEM_MMFF94_ENERGY>
34.3187

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18040157331295659563
12138202 97 18195794198508065500
12423570 1 11139957942648437721
12716758 59 18194118512659149412
12932764 1 18273215304929651122
13024252 1 16950574246300288201
13538477 17 17530970150666845993
14115302 16 17385719214529898503
14128692 85 17023183863747091562
14817 1 9993739069519853117
15219456 202 18202277005212724264
16945 1 18115591422268268997
18175812 5 17988634199391272188
20201158 50 17988639636640534038
20361792 2 18262519328850234855
20645476 183 17386576730351342249
20711985 344 18261949648514313989
20871998 184 18412265017097837679
21061003 4 17346325851810784970
21501502 16 18342734160831238976
23402539 116 18057582314437770581
23419403 2 13747866422459327677
23552423 10 17676776469009027868
23559900 14 18193833748724258586
2748010 2 18336818801190341533
369184 2 16558746802131640715
77492 1 16878229671153393952
8030462 33 17894903027519366738
81228 2 18335697204988649985

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.36
1.6
1.3
1.12
0.17
0.02
-1.11
0.49
-0.77
-0.27
0.17
-0.19
0.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
518.662

>  <PUBCHEM_SHAPE_VOLUME>
148.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
