86208
 OpenBabel05082101313D

 30 30  0  0  1  0  0  0  0  0999 V2000
   -4.4529   -0.8031   -0.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285    1.0378    0.5173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5583    0.0864    0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023    0.9052   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296    2.4852    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7110    0.6089    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8002   -1.2724    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836   -0.2643   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724   -2.1455    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642   -1.6415   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1310    0.2607   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4421   -0.4645   -0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3189    1.6338   -0.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2328   -0.4267    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1834    0.7903    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6079    1.6281   -0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3877    1.1260   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7854    2.8366   -0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    3.1490    0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5319    2.6429    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219    1.6685    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7677   -1.7101    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041   -3.2186    0.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -2.3547   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9470   -1.1777   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0298    2.4230   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    1.7313   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634    1.8128   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2261   -0.0058    0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1832   -1.3982    0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  1  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86208

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
41
40
46
22
42
2
52
20
39
26
45
11
54
27
5
17
37
43
14
6
55
49
53
36
35
9
51
47
15
21
18
1
44
31
24
4
48
50
29
56
57
13
12
30
25
10
38
32
33
19
16
34
8
7
23
28

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.15
11 -0.17
12 0.45
13 0.14
14 -0.3
2 0.14
21 0.15
22 0.15
23 0.15
24 0.15
25 0.06
29 0.15
3 -0.14
30 0.15
4 0.06
6 -0.15
7 -0.15
8 0.03
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 5 hydrophobe
6 3 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000150C000000028

>  <PUBCHEM_MMFF94_ENERGY>
49.3

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18408606933491207628
124424 183 15719393906485966060
13380535 76 18408886226572096306
13583140 156 16805326629883079592
13690532 89 18335698309021741082
14325111 11 18410012096060239680
14897335 6 18335701689218817412
14993402 34 18187368739931193828
15852999 172 15068628145270999721
16945 1 18338249188624542530
17862501 102 18337382747866163722
18186145 218 18339647715769821732
200 152 18412538804125221461
20449540 30 18337953385864156053
21501502 16 18195528090813459467
21524375 3 18408323285303314722
228727 97 18202848742431810929
22959321 54 18337392737902247092
23402539 116 18342448240526090236
23402655 69 18340199705156698757
23552423 10 18122344575615450355
23557571 272 17560521686053202400
23559900 14 18268705026823574066
25610 137 18411702080287774433
265663 24 17603578621452333418
2748010 2 17909548707116461898
3312278 4 18341046320747024177
352729 6 18337400430183581474
353137 74 18411132498720192835
537710 114 18337957890904827013
57096353 35 18413668019678316693
58051976 378 18341046320224635647
6333272 397 18335421296325906512
7364860 26 17983577395075808078
7832392 63 17836371449522616992

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
6.75
2.14
0.78
0.22
0.29
0.04
0.25
1.16
0.12
-0.17
0.07
0.16
-0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
578.004

>  <PUBCHEM_SHAPE_VOLUME>
164.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
