11500088
 OpenBabel05082101313D

 49 48  0  0  0  0  0  0  0  0999 V2000
   -5.1805    1.6051    2.6351 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1144    0.8192   -2.5091 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6507   -1.1394    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806   -1.9352   -0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0029   -1.4910   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9055   -1.6096    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774   -0.6885    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345   -2.3968   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0736    0.8558    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4191   -2.0758    0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270   -0.5988    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1899   -0.3301    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2813    1.5395    0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8142    1.2814   -1.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5950    1.1474    0.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7322    1.7673   -0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    3.2492   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -1.3127    1.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4349   -0.0754    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756   -3.0053   -0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4611   -1.7699   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546   -1.3668   -1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2024   -2.5567   -0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0690   -0.5347    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096   -1.8066    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2734   -0.9670    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1027   -1.0361   -0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -2.1822   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8468   -3.4717   -0.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804    1.1743    0.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1655   -2.6666   -0.3806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4512   -2.4228    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855    0.0118    0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8278   -0.2775   -0.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9571   -0.9233    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1718   -0.6671    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3506    2.5784    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2178    1.0444    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7195    2.3726   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8625    0.8830   -1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5511    1.2532    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8601    1.7243    1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7970    1.6537   -1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5058    1.2297   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0230    3.4225   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1607    3.6363   -1.6517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939    3.8204   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3348    2.2601    2.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5399    1.3732   -3.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 48  1  0  0  0  0
  2 14  1  0  0  0  0
  2 49  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11500088

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
13 0.23
14 0.23
2 -0.41
48 0.18
49 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 17 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
00AF7A380000001D

>  <PUBCHEM_MMFF94_ENERGY>
13.8823

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 17632027377589958702
12523318 42 16081099164686498601
12596602 18 17240475927307589272
14123255 352 18334005090726108678
14251732 14 15625924487396438383
14251764 75 18341339945885476762
14455015 7 10231746833858959271
14774955 27 18410569591864430054
15188451 53 14634881868207951691
1768 23 17774179902285625177
17870717 6 13542453255751969767
20281389 69 18113331994629706262
20398071 356 9943538448235117788
20621476 91 15864364574732317627
21315763 87 11963386393090097116
21401589 2 18187368748252421763
23559900 14 18059008376977840110
270888 7 18338236076611562200
2748736 6 18341603837435168368
2838139 119 18340481167121841798
2916195 48 17967809453076646291
312425 54 14851877024325585456
328310 630 18343303660825850289
3610482 184 17346321454033364401
4259306 186 10159692491068887946
5104073 3 18333733494158991746
57724786 102 18270407074706927474
59682541 52 16558484006769424372
633830 44 17844249528046360095

>  <PUBCHEM_SHAPE_MULTIPOLES>
357.55
18.49
3.18
1.82
13.06
0.72
0.01
15.92
0.61
4.23
-0.23
-4.5
1.33
-1.88

>  <PUBCHEM_SHAPE_SELFOVERLAP>
624.284

>  <PUBCHEM_SHAPE_VOLUME>
234.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
