116562
 OpenBabel05082101313D

 31 32  0  0  0  0  0  0  0  0999 V2000
   -0.9797   -1.2895    0.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5980   -0.0404   -1.1987 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5854    0.3586   -0.1632 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3179   -0.6626   -1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5709    1.4884    0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -0.3357    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145    0.9561   -0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846   -1.2411   -0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0409   -0.7285   -0.0270 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9373    1.0025    0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3880   -0.2260    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939    0.1149    0.8152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1799    0.6032    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048   -0.1614   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574   -1.4883   -1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1553    2.0735    1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6948    2.1850   -0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8004   -0.8699    1.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015    0.3932    1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0752    1.7791   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952    1.3718   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2086   -1.6832   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3184   -2.0552    0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -1.5900   -0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842    1.6939    1.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844   -0.5134    0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870    0.9867    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3445   -0.4761    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8643    1.2682   -0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7305   -0.2362   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8704    1.1622    0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  6  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 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
M  END
>  <PUBCHEM_COMPOUND_CID>
116562

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
10 -0.29
11 -0.29
2 -0.56
25 0.15
26 0.15
5 0.14
6 0.28
7 0.28
8 0.14
9 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
6 1 2 3 6 7 9 rings
6 3 4 5 8 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0001C75200000003

>  <PUBCHEM_MMFF94_ENERGY>
26.3116

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.407

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18131353003214864276
10353120 184 16950003621045058837
11062470 55 17846780702027288714
11471102 20 18342736304077675692
12423570 1 11412366415327883036
12932764 1 17749659762125334138
13538477 17 16056871459721433646
13571099 22 17417820512732321486
13581323 91 16877938347832419872
14993402 34 14836404743806803761
15219456 202 18408601478793012508
16945 1 17968083244609662710
17844478 74 17967253078881529581
18186145 218 18201167567852061123
20201158 50 18410856551392973738
20645464 45 18334010618517563595
20645476 183 16343698880363487205
20645477 70 18201157654788402791
21501502 16 18117560853830978996
23402539 116 18339630201040940133
296302 2 18408888472881722352
369184 2 18201718470200671050
5084963 1 11674875615064857102
528886 8 17988637514842215682
5337951 7 18335424581981234132
53812653 166 18186236212610160547
69090 78 18342735230678879599
77492 1 16630804413312501692

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.81
1.29
1.09
2.85
0.08
0.06
0.57
-0.67
-0.62
0.01
0.16
-0.06
0.35

>  <PUBCHEM_SHAPE_SELFOVERLAP>
519.285

>  <PUBCHEM_SHAPE_VOLUME>
145.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
