87762
 OpenBabel05082101313D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -0.6009    0.5523    0.7486 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428    1.3120   -0.0874 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798   -1.0532    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598   -1.0307    0.1537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067    0.0596   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575    0.2201    0.4825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6306   -0.0602   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545   -2.0220   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -0.9478    1.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613   -1.8453    0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -1.1892   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2969    0.0316   -0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9362   -0.0343   -1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827   -0.6161    1.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168    1.1065    0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850    0.6924   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2932   -1.0537   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7129   -0.0414   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598    2.0008   -0.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
87762

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
34
28
21
6
31
36
2
4
38
19
16
39
18
14
9
37
3
30
13
8
23
32
5
35
22
20
24
7
15
10
26
11
27
17
29
25
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.46
19 0.4
2 -0.68
4 0.23
5 0.28
6 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 2 donor
1 7 hydrophobe
4 1 3 4 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
000156D200000022

>  <PUBCHEM_MMFF94_ENERGY>
14.8142

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.304

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18409165511035877549
12932741 1 17531258231203122211
12932764 1 17312828151870443235
14390081 3 16877656838617309805
16714656 1 17060341799310308815
20096714 4 18337403707169288098
21040471 1 18262808487533818626
23552423 10 18058454188382526391
29004967 10 18114188501307811489

>  <PUBCHEM_SHAPE_MULTIPOLES>
142.04
3.87
1.17
0.95
1.16
0.05
0.07
0.16
0.96
-0.52
-0.07
0.35
0.01
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
236.058

>  <PUBCHEM_SHAPE_VOLUME>
97.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
