5369371
 OpenBabel05082101313D

 35 34  0  0  0  0  0  0  0  0999 V2000
   -1.0022    0.6546   -0.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5936   -0.7957    0.3026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2611   -1.3196    0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3413   -0.7112   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -1.3352   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6863    0.0427   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192    1.4453    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6676   -0.2563   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840    0.3627   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541   -0.6155    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579    2.8645    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9477   -0.3831    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225    0.0467    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2458   -0.8753    1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514   -2.3633    0.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017   -1.2553   -1.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7934   -1.9153    0.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1049   -1.8686   -1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1138    0.8006   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842    1.4623    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625    1.1019    1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925    0.7995   -0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647   -0.8100   -1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897    1.3628   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838   -1.4401   -0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8447   -1.0296    1.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    3.2740   -0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096    2.9113   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166    3.5073    1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8646    0.1564    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1469   -1.4314    0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7987    0.0159   -0.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6968    0.4527   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1865   -0.6828    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460    0.8651    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5369371

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
86
57
94
20
73
6
63
52
78
10
22
48
62
42
34
58
24
19
65
108
102
80
45
81
51
38
15
60
1
92
68
101
105
17
5
77
43
37
14
88
36
59
83
84
82
74
18
56
27
90
87
46
30
98
95
85
70
107
29
47
55
103
31
93
96
69
39
100
32
9
7
106
23
97
61
54
28
91
16
11
4
79
12
35
72
25
99
64
40
50
26
49
44
13
104
66
41
89
76
33
53
8
67
71
75
21
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
10 0.14
19 0.15
2 -0.56
24 0.15
4 0.56
5 0.14
6 -0.29
7 0.28
8 0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 13 hydrophobe
1 2 acceptor

>  <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>
0051EE1B00000039

>  <PUBCHEM_MMFF94_ENERGY>
25.9978

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.262

>  <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18412822499489455735
13214271 11 18342738541893066503
13533116 47 18187638073521129994
14993402 34 18131343129560071183
15048467 5 16917072148608724139
17802600 8 18342453742875282840
17846911 113 18410572898698993490
18522853 276 18409728461305835820
187816 3 18260547835465605683
200 152 18333728013753600398
20344682 1 17775004591656311086
20510252 161 18342175519046325616
23402539 116 18272081716862667406
23557571 272 18060147496534641268
26918003 58 17967253113040834066
3250762 1 17482004332489994639
53655031 270 18409168792243237539
5374978 207 18410287030450670296
537710 114 18335429005428563532
57426455 19 18260831505286688179
68521 5 18410294675144713109

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
9.07
1.87
0.73
3.79
1.69
0
-1.81
0.61
-0.59
0.19
-0.12
0
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
467.527

>  <PUBCHEM_SHAPE_VOLUME>
162.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
