5355254
 OpenBabel05082101313D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -2.5955   -1.2099   -0.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6418   -0.6465    1.5432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7797    2.0007    0.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    1.0563   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632    3.3976   -0.2811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6954   -0.3447    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7902   -2.3704   -0.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968   -0.3097   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002   -1.9319   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401   -0.7894   -0.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489   -1.2101    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    1.0334   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343   -0.7560    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827    1.4877   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511    0.5929    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839    2.0574    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061    1.6251    0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9113    1.0317   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8694    1.4067    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687    4.0601    0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254    3.3822   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9242    3.8234    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927   -2.9893   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -2.9564    0.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405   -2.5954    0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124   -0.1667   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2536   -2.2712    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0807    1.7466   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4906   -1.4531    0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328    2.5361   -0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0530    0.9460    0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5355254

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 -0.18
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
4 0.06
6 0.66
7 0.42
8 0.03
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 5 hydrophobe
6 8 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0051B6F600000021

>  <PUBCHEM_MMFF94_ENERGY>
36.4151

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342173371488746324
10799339 124 18408319969572627730
10922523 26 18272939280277170806
11045515 52 18119512474644841671
11132069 177 18202284731573851688
11370993 70 18049432656690361605
12077114 3 18337106765688329260
14144814 61 18339359768441257366
15256400 18 18195804077365369066
15442244 35 18337666413397605322
15775835 57 18271813436025249531
17802600 8 18271800259018067080
17834072 32 18340487742501046197
18186145 218 17917723370211505838
20510252 161 18343021086184394745
20621476 13 16607440564227711124
21524375 3 18272368616652084983
21652331 79 18410857706491198096
2306618 200 18202285805510874395
23402539 116 18130215077737827175
238 59 16817392382824173245
2748010 2 18052553070620775151

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
6.63
2.95
0.85
3.94
1.54
0.16
1.26
0.99
-2.42
-0.38
-0.32
-0.13
-0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
600.657

>  <PUBCHEM_SHAPE_VOLUME>
173.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
