27867
 OpenBabel05082101303D

 36 36  0  0  1  0  0  0  0  0999 V2000
   -1.1733   -1.0022   -0.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708   -2.0366    0.7406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922   -0.4527   -0.5445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1360   -0.6224    0.2253 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5949    1.0236   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6836    1.8697    0.0418 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5586    0.6454    0.9677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3959    1.9010   -1.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271   -1.2093    0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6669    3.1551    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951   -1.1636   -0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829   -0.6288    1.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4007   -1.2116   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3981   -0.2678   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -0.8819   -1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482   -1.4466    0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3215    1.1135   -1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0672    1.4606    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6554    1.8425   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1769    0.8658    1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069    0.5082    1.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    2.9266   -1.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0453    1.5355   -1.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0361   -2.2622    0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4531    3.1357    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2954    3.2896    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8402    4.0302    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -0.1640   -0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3534   -1.8313   -0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006   -1.4989   -1.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085    0.3770    1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3271   -1.2556    2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7009   -0.6462    2.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0232    0.1573   -1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6193    0.5351   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3124   -0.8206   -0.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  6  0  0  0
  4  7  1  0  0  0  0
  4 16  1  1  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  6  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
27867

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
00006CDB00000034

>  <PUBCHEM_MMFF94_ENERGY>
44.1491

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17618787302474067381
10130415 120 18408319999647909123
12423570 1 12129551470236497628
12725867 57 18200582721928738897
13380536 261 18048348740120154860
14617773 55 18341348711713592292
14817 1 8490936192891328497
15001771 113 18335711541309343996
15848700 24 18341878689371601863
16945 1 18267303131859016800
18410436 195 18339913904847318365
20339313 130 18340214097376030859
20388701 513 18269818866076790088
20645477 70 17975411631697106375
20711985 344 18268145357718492026
20871998 184 18126297349802637204
21041028 32 18339657719218172105
21296965 67 18410574011084895743
21501502 16 17978792307676606342
21524375 3 17262993654629646313
21930827 45 17982725269332182752
22112679 90 18128002812575543409
23388829 49 18336273400647254684
23419403 2 17687974990806950788
23557571 272 18200599073702515878
2748010 2 18339916108107363117
305870 269 17546712112087243337
31174 14 17904774619603629107
54338 74 18260546667276517168
5902787 121 18115580581707900499
7364860 26 17980480379767429255
81228 2 18266457611675275249

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.61
2.64
1.18
0.83
1.94
0.2
-3.18
-0.36
-1.45
0.4
0.37
0.16
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
542.047

>  <PUBCHEM_SHAPE_VOLUME>
165.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
