42627075
  -OEChem-04262408573D

 62 61  0     1  0  0  0  0  0999 V2000
   -1.8619   -1.4276   -0.7408 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3820    1.4940   -0.2029 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3713   -1.3564   -0.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197    0.1063   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2568    0.0263   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616   -0.6976    0.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710    1.5109    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2551   -0.7457   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8201    0.5795   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4533    1.9761   -1.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1334    0.6338    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2456   -0.3071    0.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9912    0.5109   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8280   -1.7771    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5628   -0.1051    0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6083    1.9677   -0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7568    2.2103    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2047   -2.0734   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -1.6645    0.7092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920   -0.6292   -0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7676   -0.2149    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147    0.7812    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0136    0.8605   -1.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2686   -3.4179    0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5597   -3.4226   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2501   -2.9991   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5099    1.6648    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9273    0.4035    1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9376    1.2380   -2.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    2.1666   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  6  1  0  0  0  0
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  1 21  1  0  0  0  0
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  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
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  3 23  1  0  0  0  0
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  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
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  8  9  1  0  0  0  0
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  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
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 16 20  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
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 17 52  1  0  0  0  0
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 20 61  1  0  0  0  0
 20 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42627075

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
94
92
10
26
109
6
52
105
60
43
108
98
65
3
31
40
102
63
81
4
76
34
21
11
54
111
35
42
79
50
64
78
16
57
74
61
2
104
87
25
110
38
113
68
84
88
93
101
67
24
66
97
114
106
29
7
100
71
75
49
96
72
36
12
15
82
69
33
112
28
95
39
22
83
8
46
45
70
14
23
51
99
56
107
90
48
89
55
73
30
103
17
62
5
86
41
85
58
13
47
32
115
91
80
53
44
18
77
37
20
27
59
9
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 13 hydrophobe
1 17 hydrophobe
1 20 hydrophobe
3 15 18 19 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
028A700300000001

> <PUBCHEM_MMFF94_ENERGY>
20.0843

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 14201396079803753488
10429389 143 14764344942593614122
10674148 151 17894345580342296096
10883706 142 17203615895915358227
10917259 128 16127540241830529275
11089746 13 17703789253811582865
12107183 9 18413108381371448994
12373685 5 16200145478811305246
12596602 18 15792017826944530973
13673619 4 15213017176182388414
13914758 101 17417816131923747306
14123256 10 8862943879439022946
14251764 18 18202002135874537782
14347424 109 18202278126906122576
14428016 545 18411417302512855154
14429380 56 11455883651411071402
14617045 38 15213014960232491000
14767858 380 9223231845122809282
15142383 8 18408884036565711916
15183329 4 17988936573610240948
15461852 350 16271924960372868252
20281389 69 18410575128019369113
20554085 129 15913325767351477350
21049683 271 8934992676910110591
21095086 128 15068621599703767688
21150785 3 12391513091892703558
21196832 93 11095586932209915509
21403212 168 18413105048049962246
21591340 7 18201999933083907003
21774942 28 16701471069407322345
22224240 67 13398628355883602372
22896161 15 8790887388980869190
246663 6 15936410044151428290
2767999 5 18272934942882317529
2838139 119 18201718466607661569
28498 318 18411699864390682854
3009799 131 15052017865933324618
34797466 226 13262397744426831418
4325135 7 7925914781591737938
445580 204 17060068012726011417
5207 217 10952051160616936468
5385378 56 18272095954584665119
559249 180 18271241724317997591
59755656 520 18343015619087140295
6394761 36 18202003222759616180

> <PUBCHEM_SHAPE_MULTIPOLES>
411.59
26.27
2.13
1.23
9.52
0.66
-0.1
-3.76
-8.96
-0.39
0.87
-1.38
-0.32
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
748.533

> <PUBCHEM_SHAPE_VOLUME>
265.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$