14126
  -OEChem-10091909483D

 39 39  0     0  0  0  0  0  0999 V2000
   -1.7415    0.0782   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1041    0.0898    0.5149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608    0.1248    0.7934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2470    0.0185   -0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8025    0.0381    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6084   -0.0088    0.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9779    0.0964    1.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7885   -0.0494   -0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302    0.0254    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1407   -0.1485   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226   -1.2111    0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587    1.1976    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733   -1.2770   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093    1.1316   -0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8165   -0.1057   -0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6750    0.9327   -0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602   -0.8271   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2004    1.0010    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1693   -0.7619    1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128    1.0528    1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -0.7033    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371   -0.8800   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1965    0.8835   -1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8550   -0.8931   -0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902    0.8585   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7061    0.8750    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6564   -0.8851    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893   -0.7215    1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9156    1.0188    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6742   -0.9074   -1.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7731    0.8501   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9451   -0.1723   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3071    0.7110    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2055   -1.0596    0.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286   -2.1289    0.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    2.1656    0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6459   -2.2404   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    2.0435   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7902   -0.1570   -1.2813 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 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  2  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14126

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
36
73
115
124
72
127
84
123
7
17
58
133
149
37
110
126
13
48
92
106
108
125
95
75
78
19
41
55
35
99
116
9
21
14
91
107
130
136
3
40
138
43
38
63
4
129
143
71
27
118
141
98
59
5
85
61
54
90
77
31
94
8
45
122
46
100
29
89
69
15
44
16
120
88
2
22
12
65
146
81
137
39
70
51
132
28
67
11
52
119
60
104
86
23
24
97
142
26
96
53
64
113
10
47
25
68
109
83
20
111
121
6
50
74
102
101
87
18
42
33
56
34
32
93
66
140
128
114
135
82
117
134
80
76
103
112
62
57
105
131
49
147
79
139
148
144
145

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
7 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
6 9 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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000372E00000001

> <PUBCHEM_MMFF94_ENERGY>
14.7561

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18059858363968780343
10354089 29 7853571310356978842
10968037 39 16877942742359371651
11524674 6 14836119984150738477
11638347 137 10375876285974814437
125118 31 8502379949185507647
12714333 28 15791730802194216937
12730499 353 17676211255987806314
13533116 47 18201436939331844074
13668630 136 17489591160026368007
13836976 161 18344150289543898710
14123256 10 16950000331406097725
14251752 14 17775283833967569289
14251764 18 15123509228731181131
14251764 46 18410855464428423347
14729087 3 11386357146394430847
14933364 13 18260267439232594045
15048467 5 14418135119011535631
15183329 4 17917996066438392459
15348495 7 12103266244910781159
17834072 33 18412824698370085006
17834076 25 15502374526040697529
20281389 69 10809340040685067775
20397935 70 9655305843048367032
20645477 70 18337392639461020610
20767249 213 13984662551423860729
21130983 4 14273456972645447119
21150785 3 18411701006187371341
220451 1 18343014498401258435
221357 26 18334856108547467636
22224240 67 8142083157211831977
22956985 138 16412690851848267622
23035841 295 17275384314041996727
23402539 116 10879988047936300081
2767999 5 14201396088588756335
28498 318 16630529506010822989
29717793 49 18131637772610969084
300161 21 15140676990676641313
33532 11 17274822437519514447
34797466 226 17967255299178928103
351380 3 17203607077497998175
42788 4 18409729556432825577
4340502 62 9655578517362775113
465052 167 16988564619397463988
522135 26 18413389830963406338
59755656 215 15985110695521831653
59755656 520 18060411435735175279
6025842 7 18261111851420606266
6438161 24 18335978663313213810
8209 1 18410573985156738893

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
21.23
1.01
0.91
33.1
0.05
0.04
1.14
-5.4
-1.76
-0.07
-0.19
-0.02
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
597.083

> <PUBCHEM_SHAPE_VOLUME>
184

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$