61137
  -OEChem-10261506193D

 29 28  0     0  0  0  0  0  0999 V2000
    0.6559    0.3148    0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999   -1.6206   -0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -0.1656   -0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0528    0.4798    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736    0.5618   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1838    0.8198    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3735   -0.2848    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576   -0.4626    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5079   -0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5219    0.0983    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5640    0.6598   -0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0819   -0.7842   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0847   -0.8498    0.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975    1.1315    0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929    1.1464   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    1.1776    0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838    1.2079   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1373    1.4854   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1115    1.4492    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4148   -0.9454   -0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4430   -0.9202    0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815   -1.0947   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8735   -1.0989    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6404   -0.5180   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132   -0.5500    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3426    0.8220    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5416    1.2857   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705    1.3158    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4991    0.0912   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  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 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 24  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
M  END
> <PUBCHEM_COMPOUND_CID>
61137

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
65
81
39
77
67
119
130
97
103
2
30
24
124
57
12
144
125
54
164
5
31
109
50
86
148
47
127
37
3
166
82
76
84
111
161
13
151
152
94
115
140
138
136
122
43
160
79
159
129
91
4
52
133
36
106
58
102
61
157
45
9
88
95
134
8
34
98
110
158
83
40
149
163
28
68
108
23
70
25
7
101
100
143
27
74
22
72
118
93
18
11
63
104
17
29
60
153
32
10
165
154
49
107
145
114
162
26
38
132
16
123
128
6
14
64
21
141
41
15
113
55
62
78
120
69
33
44
96
131
150
87
147
75
35
155
90
46
105
48
59
56
92
139
116
66
73
156
53
112
121
126
89
80
20
99
117
71
142
42
85
137
51
146
135
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
5 0.06
8 0.28
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000EED100000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0679

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17489587861628478340
11401426 45 18413387639928770077
114248 4 16272207487664019237
12815109 37 8862942775173563336
14123238 8 18408885135301834197
15501527 16 18411420634874791961
17834072 33 18060415854327737028
17834076 25 18202563982232289092
18342897 14 18408885135360012384
187816 3 17060340725289033587
20645477 56 18410009966226030796
20645477 70 17274550819650854350
20719005 15 18410575080373405856
20767249 13 9151172051892820585
20767249 213 18187366549413613028
21119208 17 15339116840282759248
23402539 116 18201712964047394645
23402655 69 17988922228308826029
366044 4 18411136939526849603
42788 4 18410856555561236516
449060 50 18113899360115235742

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
12.45
0.99
0.6
1.65
0.21
0
-2.93
0.02
-0.05
0
0
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
387.576

> <PUBCHEM_SHAPE_VOLUME>
138.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
