11085731
  -OEChem-05052418353D

 44 43  0     0  0  0  0  0  0999 V2000
   -8.2750    0.6505    0.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2651   -1.3804   -0.0293 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563    0.4532    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4700   -0.3743    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959   -0.4439    0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    0.5253    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806    0.3867    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0876   -0.2518    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5548   -0.4630    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605    0.5959   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8738    0.3143    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6482   -0.2336   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1431   -0.5389   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9037    0.6403   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4200    0.2795   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1870   -0.1599   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7638    1.0652    0.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840    1.1416   -0.7747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301   -1.0480    0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693   -1.0012   -0.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811   -1.1183    0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9806   -1.0704   -0.8481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302    1.1837   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521    1.1748    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2967    1.0462   -0.8043 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.2835    1.0359    0.9565 H   1  0  0  0  0  0  0  0  0  0  0  0
   -2.0739   -0.9476   -0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394   -0.8707    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5595   -1.0878    0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5188   -1.1528   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3370    1.1834   -1.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3663    1.3129    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8516    0.9603   -0.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9293    0.9838    0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6718   -0.9152   -0.9064 H   1  0  0  0  0  0  0  0  0  0  0  0
   -4.6475   -0.8643    0.8507 H   1  0  0  0  0  0  0  0  0  0  0  0
    8.0862   -1.2222   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1946   -1.1615    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8909    1.2962    0.8297 H   1  0  0  0  0  0  0  0  0  0  0  0
   -5.9199    1.2597   -0.9518 H   1  0  0  0  0  0  0  0  0  0  0  0
   10.2931   -0.3798   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5283    0.9508    0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4182    0.8848   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1107    0.1378    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 44  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
M  ISO  6  25   2  26   2  35   2  36   2  39   2  40   2
M  END
> <PUBCHEM_COMPOUND_CID>
11085731

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
63
126
84
37
36
122
82
199
195
108
43
41
159
175
181
60
102
127
23
12
96
128
91
94
65
124
93
138
182
4
3
151
48
113
32
52
136
70
133
125
22
16
51
72
26
103
178
118
5
75
38
162
119
99
188
7
114
11
179
68
153
97
176
90
54
106
149
95
53
145
28
92
67
154
69
197
18
101
8
61
77
9
173
86
19
79
165
49
132
117
186
24
137
196
80
46
88
187
64
115
166
160
58
27
40
71
78
6
200
171
134
189
135
25
100
13
44
111
185
144
152
141
155
169
21
87
73
192
147
168
112
33
57
34
15
89
198
14
130
177
123
81
143
35
163
164
59
45
121
161
148
140
116
98
10
191
56
190
66
142
83
120
55
50
74
150
157
42
105
104
76
47
193
129
31
156
167
62
131
30
184
39
174
194
183
2
170
146
85
180
110
109
20
172
139
17
107
158
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
14 0.06
16 0.66
2 -0.57
44 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
3 1 2 16 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
6

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00A927A300000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0839

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18343023294557324777
12091667 2 17530684304246806301
13533116 47 17023171696152319512
13885169 127 18412545384083924545
14123256 10 18410575080373386372
14251764 18 17748823007996172146
14251764 46 18410575084663078915
16120349 18 17822294630756178468
17834076 25 18410292510180021729
18006028 8 18413107259979257528
21150785 3 17530684307787367132
21315763 28 18409448081414274148
22224240 67 17240763995417879698
232437 2 18411982468189697583
23521765 1 18341894090834051076
246663 6 17561084705026364884
28498 318 17131835348473580244
33684 2 18410573980856483848
4325135 7 18261110772671145334
59567204 34 18200876163756020865
67123 10 18409449198284742420
8209 1 18410573985156732384

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
31.29
0.88
0.61
11.33
0.09
0
1.05
0.8
-0.65
0
0.1
-0.01
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.107

> <PUBCHEM_SHAPE_VOLUME>
203.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$