61738
  -OEChem-10042217503D

 26 26  0     0  0  0  0  0  0999 V2000
    2.0380   -1.1586   -0.0213 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173    1.9674    0.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387    0.4809   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021   -0.5153   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739   -0.2125   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4491    0.2078   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122    0.7512   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6069   -0.7739    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    0.1754    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636    0.7857    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1030   -0.2729    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3684   -1.4351    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0214    1.1116   -0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090    1.1531    0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0515   -1.1729   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0088   -1.1516    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057   -0.8648    0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -0.8322   -0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4914    0.8859    0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5602    0.8205   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6123   -1.4495   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5428   -1.3782    0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5598   -0.2358    0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3696    1.8461    0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1806   -0.1982    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281   -2.4836   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61738

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
10 -0.15
11 -0.15
12 -0.01
2 -0.57
24 0.15
25 0.15
26 0.15
5 0.06
7 0.59
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
4 3 4 5 6 hydrophobe
5 1 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000F12A00000001

> <PUBCHEM_MMFF94_ENERGY>
5.4179

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18409166631906414100
12032990 46 18410294674848833244
13690532 89 18411981360520398555
14123238 8 18343584057923908199
14251717 144 18410575084726726731
14252887 29 18131358483530142374
15242433 33 18411420630717085231
15477762 27 18408324401635979164
17834072 33 18340769342374134813
200 152 18272650147637106043
20201158 50 18260551112768362650
20279233 1 17822016414572643507
20645477 70 18409729530209847910
20871998 22 18129105528586370126
21119208 17 13479133488545183147
22485316 2 18410289220535863807
23402539 116 17846774101628035877
23402655 69 18410008819269341869
23557571 272 17095517375132201916
2871803 45 18187644665430570539
33824 294 18408884023311947802
4047638 21 9583517624826243948
42 15 18413673509010380907
42788 4 18410292515234572807
522135 26 18408886243450778430
94968 8 18409167697253521306

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
10.26
1.32
0.6
11.34
0.17
0
-3.14
-0.27
-0.74
-0.01
0.02
-0.01
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
469.285

> <PUBCHEM_SHAPE_VOLUME>
140.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$