89306
 OpenBabel05082101313D

 37 38  0  0  1  0  0  0  0  0999 V2000
   -1.2572   -0.1810    1.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599    1.5031    0.4186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855    0.1981   -0.4900 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1189    0.3754   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334   -0.7429    0.8051 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0177    0.4069    0.9465 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4609   -1.3129   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734   -0.2789    1.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -1.9579    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669    1.0898   -1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637    1.7567    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0036    0.0775   -1.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2807    0.3405    0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8678   -0.7452   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3478   -0.5290   -0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061   -0.9549    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    1.4685    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -1.5095   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111   -1.7581   -0.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663   -1.1083    2.4215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    0.4389    2.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833   -2.6856    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753   -2.4852   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5101    1.0758   -2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768    0.7983   -1.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981    2.1310   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0294    2.1048    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    1.7385    0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.5222   -0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9109    0.8727   -2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577    0.0244   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743   -0.8603   -2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422   -0.8049   -1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7602   -1.7066    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5152    0.3985   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7577   -1.3579   -1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9075   -0.4600    0.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  1  0  0  0
  6  8  1  0  0  0  0
  6 17  1  1  0  0  0
  7  9  1  0  0  0  0
  7 18  1  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
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  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
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
89306

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
18
16
12
15
5
9
13
19
10
14
3
7
17
2
11
8
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 15 hydrophobe
1 2 acceptor
3 4 11 12 hydrophobe
7 3 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
00015CDA00000012

>  <PUBCHEM_MMFF94_ENERGY>
71.1767

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 17417263017656586702
12119455 92 18187918551759179820
12138202 97 17241628262690945058
12423570 1 7848844677167153138
12491281 212 18335715909312403953
12654215 9 15936401226172132167
12932764 1 18342186526873451321
13296908 3 15482667957909190753
13571099 22 16009022848258399099
13571099 52 17241044439143431632
13705890 14 17894628179951610755
14142880 1 16897059129960543380
14993402 34 18335426797947014942
15775835 57 17989490744745539255
15852999 172 16805601503479128331
16945 1 18334870440921302136
21501502 16 18116152164682372812
22892500 29 16878215441699856854
230 275 16877947122150055248
23402655 69 17023172830572343831
23419403 2 14496034439686948008
2748010 2 17027436877871382484
296302 2 16298385790148303949
3060560 45 18409728495201532942
3286 77 18410003330422417700
5084963 1 17203337692965021520
8030462 33 18334583429710641297

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.26
1.53
1.47
5.51
0.05
0.08
-0.33
-1.16
-0.66
-0.09
-0.41
-0.01
-0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
618.438

>  <PUBCHEM_SHAPE_VOLUME>
175.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
