23135881
  -OEChem-04182416273D

 35 34  0     1  0  0  0  0  0999 V2000
    1.4096   -2.1607   -0.9919 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169   -1.7501    1.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777    0.2882   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540   -0.0448   -0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885    0.5230    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857    0.0918   -0.3002 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1314    0.9780    0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243    1.8057   -0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956   -0.2475    1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0582   -0.3873   -0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4852    0.6512   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997   -1.3464    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698    1.5989    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4627    0.3224   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4478   -1.1363   -0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451    1.6171    0.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4635    0.2088    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9680    0.1686   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8894    2.0278    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    0.8855    1.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804    2.2407   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2491    2.0323    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528    2.3217    0.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152   -1.3053    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275   -0.1631    1.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731    0.3108    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0643   -0.1716   -0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9311   -1.4755   -0.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0066   -0.0364   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4113    0.7248   -1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844   -0.3755   -0.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6902    1.5289    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    1.3497   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    2.6362   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987   -3.0878   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 35  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  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 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23135881

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
12 0.66
2 -0.57
35 0.5
6 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
3 1 2 12 anion
3 3 4 5 hydrophobe
3 6 7 11 hydrophobe
4 3 8 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0161068900000001

> <PUBCHEM_MMFF94_ENERGY>
19.7802

> <PUBCHEM_FEATURE_SELFOVERLAP>
36.125

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17894910750150237276
107287 299 18410860953449427202
10922049 32 18336834177600249782
10980938 120 18342455919938242660
12346645 44 18411698798648105588
12932764 1 12751235870535847229
13380535 76 18335983146546491762
14123255 52 18342735243289546276
14144814 61 18201716228607511741
14178342 30 17313116224138382297
15219456 202 18186807958603941034
15375358 24 17603580825034287237
15775835 57 18201721743345597773
170605 34 18410293605660510838
18186145 218 17988933309620037176
201361 129 18341619161593455384
20279233 1 17167863054444224315
204376 136 18262802990044257900
20645464 45 17313106354361610009
20645477 70 18338510825347974695
21499 59 18340485664015930332
21501502 16 18265326218806155545
21524375 3 18337106882111408244
21730867 7 18335703823279506430
22094290 60 15410903976119798193
23402539 116 16515672399221589567
23402655 69 18342167844071824909
23557571 272 16226045587562986101
3248919 1 17603594010631358733
366044 4 18341612668130145100
449060 50 18333737905517171653
4990 188 17918281952330750628
58051976 378 18335139829838981751
603831 33 18270382967535134047
633830 44 18409453583293598620
7364860 26 18270964514480727422
81228 2 17400347344858973930
81539 233 18187363233904523966

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.92
1.81
1.03
1.14
0.48
-0.19
-3.48
0.45
0.98
0.02
-0.53
0.32
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
476.211

> <PUBCHEM_SHAPE_VOLUME>
162

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$