105516
 OpenBabel05082101313D

 33 33  0  0  0  0  0  0  0  0999 V2000
   -1.2013   -1.1603   -0.6252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -1.0619    0.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663    0.9899    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8119    1.5480   -1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1493    1.6916    0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6930    1.2462    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358   -0.5169   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294   -2.1520    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -2.2450   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   -0.9277   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6672   -0.0434   -1.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -0.6258    1.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3359    1.1740   -1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621    0.5917    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    1.4916    0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176    1.3675   -1.9488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316    2.6288   -1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    1.0819   -1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864    1.5078    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9999    2.7764    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2853    1.3278    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420    1.4965    0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151    2.1229    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4346    0.4142    1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052   -1.9184    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0232   -3.1140   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432   -3.0196    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850   -2.5664   -1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699   -0.2822   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798   -1.3190    1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    1.8747   -1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649    0.8399    2.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    2.4400    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  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 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
105516

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
29 0.15
3 0.06
30 0.15
31 0.15
32 0.15
33 0.15
7 0.66
8 0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
4 3 4 5 6 hydrophobe
6 10 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
00019C2C0000003E

>  <PUBCHEM_MMFF94_ENERGY>
48.7459

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18341613780142001091
11471102 22 15430861250730971718
12382932 28 18411980234854202593
12696612 119 18114465565384842094
128993 33 18129959891728147849
13693222 7 18339925909206908253
13764800 53 18340781415326802443
13839132 238 18272936046245573830
13897977 150 18340204081749621529
14251711 518 17614569567406513198
14386348 128 18269292191375088937
14614273 12 18335975424384886039
14817 1 15105508711503297982
15775835 57 18334300863749226176
15852999 172 18047720781509722189
16945 1 18269559501692043231
17846911 113 18269833271413009419
18186145 218 18056763122440528389
20525323 117 18341044194411119623
21524375 3 18410853274180205934
22802520 49 17915769602531447358
230 275 18343579620995987526
23402539 116 18055623173489939022
23419403 2 15891301234848833050
23557571 272 17489576887866114055
2748010 2 18338804411789432167
305870 269 18336820910214514762
49207404 50 18191329112358821145
537710 114 18264771141743942279
7364860 26 18057045705318321902
81228 2 18050570934539820930

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.18
2.31
1.22
0.95
0.77
-0.11
-1.97
0.95
0.32
-0.09
-0.34
-0.38
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
603.071

>  <PUBCHEM_SHAPE_VOLUME>
173.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
