442359
 OpenBabel05082101313D

 39 41  0  0  1  0  0  0  0  0999 V2000
    0.8074    0.7990   -0.2909 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2003   -0.3382   -0.2370 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0312   -0.4003    0.6261 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2897    2.1567    0.1362 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5326   -0.0745    0.4132 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9292    0.7647   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2481   -1.0558    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335    2.3576   -0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422    1.2448   -0.0838 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679   -0.4380   -0.9703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4955   -1.2417    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881    2.4251    1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828   -2.2834    0.7528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502   -1.3776   -1.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8900   -2.5385    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361   -0.9656   -1.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9586   -0.2780    1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134    2.9240   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3838    0.0206    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5500    1.6651   -1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    0.6701   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0597    2.4201   -1.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    3.3252   -0.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8296    1.6096    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628    1.1303   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495   -0.7480   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4204   -1.0488    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548    1.7697    2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    2.2866    1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967    3.4572    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6761   -2.6548    0.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309   -3.0789    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516   -2.0793    1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9992   -1.3911   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847   -2.3228   -1.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451   -0.6021   -1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278   -2.8710    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6322   -3.3441    0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5734   -2.4274    1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  6  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  6  0  0  0
  3  7  1  0  0  0  0
  3 17  1  1  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  6  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  1  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  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
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
442359

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.19
10 -0.29
13 0.14
16 0.1
17 0.1
2 -0.19
26 0.15
3 -0.06
4 0.09
5 0.09
6 0.23
7 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 11 14 15 hydrophobe
6 1 2 3 6 7 10 rings
7 1 2 3 4 5 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <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>
0006BFF700000002

>  <PUBCHEM_MMFF94_ENERGY>
46.2221

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.347

>  <PUBCHEM_SHAPE_FINGERPRINT>
12326174 3 17913210046445653412
12423570 1 14798724854017015833
12553582 1 18410860992210225475
13083527 12 17553721386833993627
14178342 30 17620475053255389531
14617773 55 18263936440508777778
14713566 1 17976251344540900584
14761567 1 18188779468836181895
14817 1 7879602251780270984
15001771 113 18334018254879797022
15076042 46 18052543162263026794
15375462 189 18336847345416130755
15490181 8 17476937756886190964
161256 15 18197500842460190269
16752209 62 18048594815923352181
16945 1 18188218683693892868
20361792 2 18200875179284583823
20510252 161 17910950240992510712
20645476 183 17608402084321093087
20645477 70 17840305846252048727
21501502 16 18411698794147513917
21731516 1 18272372026634656639
22344851 341 18267877240417509288
232386 152 18338515244668764542
2334 1 18411140263720377095
23402539 116 17768509613310065485
23419403 2 16964002616212136026
23552423 10 18187940502930744100
23557571 272 18201441337947515114
23559900 14 18055062161305285114
257057 1 18340470232029896911
2748010 2 17400084565479309123
427121 178 15834563188224605465
5845 1 13801142592784666893
6338986 31 18340470244899091639
6992083 37 17612040278567190438
7364860 26 17842562022019528033
81228 2 18198912400515081664
90525 40 17829618257546785502

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.1
2.99
1.22
0.18
0.41
0
-2.82
-0.78
-0.54
0.89
0.19
0.19
-0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
647.279

>  <PUBCHEM_SHAPE_VOLUME>
177.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
