5367412
 OpenBabel05082101313D

 29 28  0  0  0  0  0  0  0  0999 V2000
    2.6840   -0.3926   -0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    0.5187    0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8044   -1.4178   -0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2377    1.4947    0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1713   -0.7896   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0560    0.8076    0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290    1.3699   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2711    0.6992   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9327   -0.0632    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1745   -0.7325   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401   -1.4943    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9139    0.2316   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -0.9515   -0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3029    1.1070    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2183   -0.1098    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646   -2.0727    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8516   -2.0543   -1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1086    2.0453    1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915    2.2266   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092   -0.2369    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9403   -1.5678   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4256   -0.1040   -0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967   -0.1830    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919    2.3554   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663    0.8735   -1.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484   -0.2061    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5823   -0.6064   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7692   -1.9741    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4819   -1.6567    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  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
  6  7  2  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5367412

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
10 -0.15
11 -0.3
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
4 0.14
6 -0.29
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 5 hydrophobe
5 1 2 3 4 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051E6740000002C

>  <PUBCHEM_MMFF94_ENERGY>
7.94

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 9727629531673926570
12006461 19 18339080496909110363
12032990 46 18408603682206200321
122479 349 10087629412405007220
12596602 18 15769771385755427699
13740256 8 18411702101519985322
14123255 352 9583514317591000466
14251710 61 18409449197941948475
14252887 29 18339075007545566385
14455015 7 18409453604736753843
14993402 34 15574714702993420071
15477762 27 18407761430824984372
15501527 24 16225771834594692446
17041 49 15195279867398337017
17834072 8 18259977164126181589
19782 4 8502368919160202646
20112054 13 11384116340842084729
20374829 77 18260261945568365819
20432913 95 18060420218083256819
20605781 2 8935001468971201311
20621476 21 18129959905035550174
20645477 70 18267567161147978893
20724930 31 18413107260379677450
20767249 442 9439403527608771188
20871998 22 18410289250543073805
20871999 31 17531241734449931861
22485316 2 18338232661616689716
22926399 37 12179842793010199255
22959321 54 8358271349151127271
231179 274 8646767811669956980
23402539 116 16733265643142565700
23402655 69 12396291565279743867
23403322 49 18334856082655980707
23500284 214 10519987084430147653
23557571 272 17677038131455194052
23590187 135 18334008398114592618
328317 168 8646769976280778651
42 15 17775288274525688993
4416823 128 18411136939473835701
5352402 22 17989214736919519631
548570 60 9079116652609749527
7062679 13 18334574633344014267
94968 8 18408323298050897738

>  <PUBCHEM_SHAPE_MULTIPOLES>
226.37
10.74
1.62
0.85
0.4
0.02
-0.01
7.49
-0.37
-0.13
-0.09
-0.13
-0.07
0.91

>  <PUBCHEM_SHAPE_SELFOVERLAP>
414.161

>  <PUBCHEM_SHAPE_VOLUME>
143.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
