95008
 OpenBabel05082101313D

 30 30  0  0  1  0  0  0  0  0999 V2000
   -0.1803   -1.8318    0.9635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588    0.4573   -0.0067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1444   -1.1686   -1.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3714    1.7480    0.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122   -0.5141    1.4448 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2565    0.0544    0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1636    0.3372    1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189   -0.7941    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3641    1.4345    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2891   -0.2626   -0.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    1.9658   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966    1.1172   -0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5242   -1.9097   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6879    1.1946   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -3.0631   -0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815    1.2350   -1.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4043   -0.6119    2.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653   -0.1870    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0454    1.3228    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872   -1.8706    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558    2.1372    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0432   -0.9223   -1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5216    3.0406   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2315    1.5313   -1.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669   -2.9126    0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651   -3.9959   -0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371   -3.1211   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1521    0.2212   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1491    1.7039   -2.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845    1.8270   -1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  1  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
95008

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 0.66
14 0.66
15 0.06
16 0.06
2 -0.43
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.57
4 -0.57
5 0.42
6 -0.14
7 0.28
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
6 6 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0001732000000020

>  <PUBCHEM_MMFF94_ENERGY>
47.8426

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18263926535960869307
10922049 32 18336840718518872225
11206711 2 18051987105943073254
12138202 97 18340777008674681798
12202030 40 13037745562582737093
12491281 212 18334859445630970484
12506688 2 11023524935355326533
12824470 246 12967129397891496477
13134695 92 17391890588264722106
13299463 15 17840591718936899882
13464514 151 17611471826312783389
14614273 12 17981045537529356248
15502708 8 18198341956023219655
15775835 57 18333735701681873772
16945 1 18271533013563394330
17134986 127 18261943068597997621
18186145 218 18411419466733605028
19786989 88 18191301573081363485
19868273 293 18409450314696599620
20473742 2 17972031440357073990
20645476 183 18412261714062570470
20653085 51 18408890654471894768
21069387 34 16916799426965175948
21296965 12 18186242822728450173
21501502 16 18262797505560827536
21524375 3 18260547796937338185
22802520 49 17985821764189454078
23382010 3 18130774685768490985
23419403 2 17469939489782080411
23557571 272 17838312431042571378
23559900 14 18202002123849329632
238 59 17827041088428379013
25 1 18262243209560585744
2748010 2 18057331789116330736
298252 57 18409730621183860266
3060560 45 18194669393954929461
353137 74 17901086826995653347
68419 9 17826758651178280275
81228 2 17903072570881090171

>  <PUBCHEM_SHAPE_MULTIPOLES>
305.8
5.06
2.6
1.34
0.74
1.38
0.01
-3.05
1.67
-1.49
0.47
-0.56
-0.08
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
633.102

>  <PUBCHEM_SHAPE_VOLUME>
172.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
