102816
 OpenBabel05082101313D

 34 34  0  0  1  0  0  0  0  0999 V2000
    2.5344   -0.0806   -1.1350 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4765    0.7001    0.0706 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2603    1.6052    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629   -0.2945    1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290    0.8048   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3267   -1.4011    0.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185   -1.4201   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2569    1.7185   -0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5426    0.9187   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271   -0.0968    0.7502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1487   -0.8438    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1750   -1.6103   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    1.3069    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1972    0.9614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    2.3065   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815   -0.7132    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    0.1347    2.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    0.2421   -1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1405    0.0853    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3845   -1.1261    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821   -2.3641    1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180    2.2634    0.8105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623    2.4661   -0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259   -1.7530   -1.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485   -2.0661   -0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717    0.4157   -1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3821    1.6214   -0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8467    0.4187    1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274   -0.8429    0.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9890   -0.1413    0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2794   -1.5458    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292   -0.9389   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2930   -2.2496   -0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0613   -2.2525   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  1  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  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 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102816

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
89
42
28
76
85
63
24
84
2
38
6
35
13
72
73
47
7
66
14
88
80
3
81
20
75
69
59
12
50
83
23
67
19
5
27
33
86
18
74
82
71
25
21
44
56
77
10
70
4
54
87
46
57
32
78
36
8
37
79
45
51
65
31
60
22
55
48
68
15
17
53
41
34
29
61
43
16
62
30
11
52
9
49
40
64
39
58
26

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
2 0.28
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
000191A00000002A

>  <PUBCHEM_MMFF94_ENERGY>
11.0321

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.463

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 9799693705554084323
10465860 228 10735881664279773492
10618630 7 18410011035446073157
11543360 7 14346083065792636707
11615756 256 9583515447267580691
11769659 78 18408321077447453473
12006461 19 18272093764124476663
122479 349 10303817588103657589
12346177 29 18337381635596422917
12932764 1 17531250491529954685
13296908 3 18410289190281409529
14123260 362 8070030003927241615
1420 369 18270683185928913847
14251710 61 18408891728393287611
14252887 29 18342179989801345144
15239191 94 18410015437882490563
15775835 57 10952043459608588922
177051 138 18411699885258773369
1798214 55 9655577413603256531
18186145 218 12757155640712661613
18342897 69 18411702050091401033
19107657 162 18271804579702406301
19107657 9 9799694822208729587
20281407 28 18412547604571518993
20281475 54 18411423925299892429
20442098 301 18202281433176280951
20645477 70 18335697308278290119
20671657 53 17676202502913060853
20711983 171 9871458825014295608
20767249 442 10231753379383330299
20767249 462 10231748981289424403
20828058 19 18410290350470945805
21501925 9 18410566310045179176
22485316 2 18411980291094796761
22646028 28 18408602552408242523
23557571 272 16950829380005709556
251288 83 18201429337376380152
449060 23 18334860498024649481
548570 60 9439403510566305427
58051976 378 17968946429967980556
581208 293 18337670935417841449
94968 8 18261117391173530842
9882013 296 17917425483879608681

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
8.17
1.88
1.04
5.47
0.03
-0.04
-4.93
-0.16
0.16
0.23
-0.32
-0.26
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
454.554

>  <PUBCHEM_SHAPE_VOLUME>
151.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
