1550260
 OpenBabel05082101313D

 32 31  0  0  1  0  0  0  0  0999 V2000
   -2.1928    1.1929    0.1238 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516    2.4537   -0.5045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -0.4487   -1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979   -1.1074   -0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -0.7908    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720   -0.7264    0.3672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2862   -0.2375    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    0.7965    0.3931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140   -1.4626    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0627   -0.6932   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0654   -0.5799    1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1117    1.6035    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0083    0.5831   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515   -0.9492   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849   -0.8428   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -2.1982   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882   -0.4393    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9010   -1.8844    0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996   -1.0226    1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152    1.1020   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9171    1.0875    1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1580   -1.2166   -0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449   -1.1914    1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598   -2.5466    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167   -1.7850   -1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6192   -0.3132   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0860   -0.3000   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506   -0.1954    2.3307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1903   -1.6615    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569   -0.1128    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855    1.4548   -0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4418    1.4736    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  1  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  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 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1550260

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
12 0.45
2 -0.57
31 0.4
32 0.06
7 0.28
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 9 hydrophobe
3 7 10 11 hydrophobe
5 3 4 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0017A7B40000003F

>  <PUBCHEM_MMFF94_ENERGY>
32.5312

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.451

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18343861108910471030
11086676 242 18270128911418566480
124424 183 18188763942503020086
12696612 119 18341059587389292093
12932741 1 17676199221441761547
12932764 1 18334866055717839175
15375462 478 17917700301535769286
15775835 57 17631455725083255721
16945 1 18337391672438835468
17357990 137 17273718591784134377
17834069 15 18341047419768028592
17841504 4 18334580165255908625
19422 9 12324235040514489075
19973954 147 18410295843354393705
20201158 50 18409163286000387435
20711985 327 18202001010545588014
20711985 344 17825090524593429668
20715346 28 17531524399058723599
20871998 22 18199473164879009246
21130352 189 18409160000524329948
21524375 3 17623290880822091972
23557571 272 14261356890110508619
2748010 2 17769103345161877726
31174 14 18117293647062706105
4175511 71 18411424981777301876
5084963 1 18060411443528283667
528862 383 18267018534625724180
81228 2 17905335030846132992

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.38
1.83
1.12
0.97
1.13
-0.04
-1.77
-1.17
-1.13
0.16
0.63
-0.24
-0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
437.755

>  <PUBCHEM_SHAPE_VOLUME>
147.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
