93649
 OpenBabel05082101313D

 37 38  0  0  0  0  0  0  0  0999 V2000
   -0.6707   -1.3711   -0.7556 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725    1.2834   -0.3984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2195   -0.4226    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108   -1.0495   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764    0.2807   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844    0.5950    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177   -0.0868    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8464   -1.7547    0.1624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -1.5953    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   -2.0691   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7424   -0.6488    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262   -0.2121    1.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294   -0.2007   -1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0706    1.2544    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4969    0.6728    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2000    0.6842   -1.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8837    1.1208   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864    1.6873    0.7396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5968    1.8321   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938    1.6375    0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6635   -0.0723    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3260   -0.8480    0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5651   -2.5568    0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193   -1.4992    1.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687   -2.6226    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529   -3.1082   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355   -0.5549    2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6236   -0.5338   -2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7937    1.7958    0.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0294    1.0128    2.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032    1.0313   -2.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7177    1.8093   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1760    2.5355    1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7841    0.8975    1.4886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6656    2.0361    0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9585    2.8181   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    1.3553   -1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6 20  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 23  1  0  0  0  0
  9 11  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 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 19  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
93649

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 -0.15
11 -0.14
12 -0.15
13 -0.15
14 -0.29
15 -0.15
16 -0.15
17 -0.15
18 0.28
19 -0.3
2 -0.36
20 0.15
23 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.14
30 0.15
31 0.15
32 0.15
36 0.15
37 0.15
4 0.08
5 0.08
6 -0.15
7 0.28
8 -0.15
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
6 11 12 13 15 16 17 rings
6 3 4 5 6 8 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
00016DD10000004B

>  <PUBCHEM_MMFF94_ENERGY>
81.718

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

>  <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 17561073727169123440
11578080 2 13769653086793142244
12236239 1 17632292338185112407
12596602 18 17530685420126291001
12788726 201 17631742555916236473
12892183 10 16950562155988540259
13583140 156 16443886345874688350
13675066 3 17530685389850399291
14790565 3 18193282012529910220
15196674 1 18411418410129387187
15375358 24 18260829284725253579
15653759 3 17313391102166664619
1601671 61 18410293644663623012
1813 80 11097854038743445402
18785283 64 17678193786884751469
19784866 170 18333453149037448438
19784866 9 18334857229723199400
204376 136 18410856572546258215
20645477 70 18339355258456798854
23402539 116 17560794433445039565
23402655 69 18060414703308228175
23559900 14 18410572839081628602
293599 30 18340771541698109572
296302 2 18335138695793574643
34797466 226 15194996206241080921
34934 24 18411695491359783346
350125 39 18339080394272902858
4259306 186 10375872969679351792
474 4 18411980256270938779
5104073 3 18335697273692114906
59755656 215 18341900650267412486
602551 16 15792023302030275643
6034566 193 17319317676025981076
633830 44 18201445726887608087

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
10.9
1.94
1.08
0.86
0.26
-0.01
-4.75
-0.61
1.24
0.13
-0.87
-0.15
-0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
803.45

>  <PUBCHEM_SHAPE_VOLUME>
211.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
