10251906
  -OEChem-06192615443D

 45 46  0     0  0  0  0  0  0999 V2000
    6.7887    0.3198    1.0283 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143    2.3600   -0.3946 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9363   -2.2672    0.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2178    1.7652    0.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942   -0.3833   -0.2223 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454   -0.1403   -0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215   -0.2556    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1753   -0.0297   -0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5138   -0.4924    0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9371   -0.6151    0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344    1.2157   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122   -1.1926   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.1080    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271    0.5197    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0587    1.3003    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4747   -1.8827    0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8098    0.1384    0.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0549    0.3871   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8026   -2.0151   -0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5927   -0.8803   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6784    3.5906   -0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6561   -2.7510   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6097    2.4167   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461   -1.0165   -1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835    0.7206   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237    0.6344    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0518   -1.1240    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512   -1.3660    1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038    0.3737    1.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6777   -1.2118   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674   -2.1655   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494    2.2447    0.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8703   -2.7756    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6765    1.2668   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2212   -3.0019   -0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6265   -0.9835   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222    3.7587   -0.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9579    4.3939   -0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    3.6640    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9619   -3.2172   -1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111   -1.9535   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3653   -3.5092   -0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3683    2.9955   -1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390    1.7105   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8465    3.1028   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10251906

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
102
153
186
13
208
25
74
154
68
83
106
169
37
38
215
120
125
49
178
205
135
31
195
144
219
176
51
204
71
14
45
167
81
115
211
220
119
172
75
36
76
62
198
88
179
21
203
113
138
185
184
35
121
66
9
17
206
177
226
168
93
122
108
7
221
209
48
134
52
148
175
2
231
86
12
163
114
56
80
133
200
189
90
46
228
43
139
116
180
23
201
171
131
124
110
165
166
159
109
182
60
149
89
3
127
217
112
30
77
207
197
10
123
132
230
130
50
34
152
72
142
5
58
214
92
107
54
57
225
199
42
143
190
173
191
161
140
78
28
70
224
193
29
145
156
85
128
212
84
69
6
218
64
105
174
162
8
151
63
59
194
187
27
118
91
39
32
79
147
4
15
65
223
117
216
213
98
61
19
73
192
82
129
104
141
160
33
227
164
196
67
47
53
126
101
111
95
55
150
146
99
11
40
155
170
229
26
181
44
188
183
94
202
137
97
96
100
210
103
158
20
87
222
16
136
157
41
22
24
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 -0.14
11 0.08
12 -0.15
13 0.08
14 0.08
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.28
22 0.28
23 0.28
3 -0.36
30 0.36
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.36
5 -0.9
6 0.14
7 0.27
8 -0.14
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
6 10 14 16 18 19 20 rings
6 8 11 12 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
009C6E8200000001

> <PUBCHEM_MMFF94_ENERGY>
86.4358

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18272361023587554680
10595046 47 18341051942795846165
11089746 13 18114177562231836929
11724838 91 18059850714109929902
12107183 9 17831857945953506419
12166972 35 18202567271792480304
12236239 1 18060420200819089131
12403260 363 18413111658500307953
12516196 113 18409729543685034738
12596602 18 18131069312135704498
12645989 146 18411140216713477927
13073987 5 18343865493728935778
13167823 11 18410855481999150347
13533116 47 18336549416588468295
13911852 28 18265615369195944414
14251764 18 18186517731069475832
14341114 176 18410016524361588345
14849402 71 18263645241969793444
15183329 4 18260269624827596434
17844677 252 18412551998259486473
17857418 61 18334856125837710307
19489759 90 18333168375805332067
20028762 73 18272651221190228054
21315763 129 18410011039793911345
21315764 268 18408600388082666965
22224240 67 18338509842375256090
23402539 116 18335699468968736383
23559900 14 18410289242279680497
351380 180 18408604781818067905
4073 2 17969225697073045042
4214541 1 18410013217658672641
5104073 3 18272377455583809667
59755656 215 17822006480587997027
67856867 119 18341049739193027129
7495541 125 17703788163011085947
9971528 1 17822012051096861077

> <PUBCHEM_SHAPE_MULTIPOLES>
462.68
19.14
2.92
0.88
7.92
1.31
-0.05
-6.15
-2.23
-1.96
0.55
-0.51
-0.06
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
942.924

> <PUBCHEM_SHAPE_VOLUME>
273.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
