5315912
 OpenBabel05082101313D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.0086    0.4277   -0.4952 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414    1.5877    1.1262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5857   -1.1488   -0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4903   -2.1145   -0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3755   -0.7973   -1.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -0.5742    1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8022   -1.8853   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489   -0.5760    0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072    0.1289   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8595    0.3519    1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6492    0.7034    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462    1.4598   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672    2.4365   -1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1934   -3.0938   -0.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0549   -0.3627    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4429   -0.6417    0.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5074   -2.6973   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984   -1.2354   -2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -0.8519    2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0216    0.4033   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0517    0.7954    2.2768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4529    1.4241    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923    1.9241   -1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986    2.9122   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2823    3.2076   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5315912

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
16
41
39
32
14
46
29
31
6
4
3
17
42
45
21
43
34
37
44
11
2
15
30
19
27
40
33
20
38
12
10
24
18
13
22
9
5
28
25
7
8
23
36
26

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.15
11 -0.15
12 0.66
13 0.06
14 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
3 0.03
4 -0.18
5 -0.15
6 -0.15
7 -0.29
8 0.42
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 5 6 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00511D4800000010

>  <PUBCHEM_MMFF94_ENERGY>
34.6544

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13295577096183889331
144361 1 17690831272796643697
14817 1 9577958601304954505
15557651 10 17313656062551140543
15775835 57 18202006550958662113
15881359 60 17402600853695271993
16945 1 18337958895868898587
17834069 17 18046369653544231555
21130352 189 18188769444556410886
2748010 2 18194406808239046450
430814 3 17905358420947863656
5084963 1 18189327030064173843
63268167 104 18341607075370718546

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
3.34
2.31
1.26
0.7
0.65
-0.08
0.04
0.02
-1.38
0.5
0.5
0.21
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
526.288

>  <PUBCHEM_SHAPE_VOLUME>
145.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
