16864
  -OEChem-10271506513D

 40 39  0     0  0  0  0  0  0999 V2000
    1.5754    0.5458    0.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    1.2412   -0.2793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599    1.8417    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6553    0.5625    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191    1.7831   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2510   -1.1117    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463    1.8975    0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594   -0.6515    0.7116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    1.8825    0.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296    1.6159   -1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961   -1.8138    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8944    0.3596    0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858   -1.8149   -1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062   -1.2829    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195   -2.9264    0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979   -2.1286   -1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543    2.6904   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8977    2.0499    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7799    0.4431   -1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6684    0.6930    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216   -1.5541    0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311    2.0088    1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373   -0.5580    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    2.5053    1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2798    2.3004   -0.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342    2.4300   -2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6603    0.6696   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910    1.6108   -1.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2116   -2.8837   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   -1.3887   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9355   -1.7094   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9459   -2.3408    0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8987   -0.7544    1.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3955   -0.8816   -0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1108   -3.1751    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0497   -2.6612    2.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449   -3.8218    0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3875   -3.0400   -1.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732   -1.3439   -1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991   -2.2958   -1.7449 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 12  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  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  2  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
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16864

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
138
210
47
49
3
116
64
97
59
220
179
20
28
95
117
148
171
121
174
150
33
165
146
60
238
103
78
155
126
61
162
233
152
202
44
222
211
244
199
96
205
114
24
2
191
197
237
172
130
188
74
189
213
65
218
242
77
48
104
125
50
216
141
98
36
122
66
164
168
140
149
106
134
7
63
132
35
234
226
71
118
127
200
153
236
144
29
160
14
113
142
55
9
31
178
21
15
175
100
225
112
91
232
105
214
27
239
53
158
46
185
11
10
51
83
19
173
219
133
90
170
156
223
207
177
128
167
69
215
67
88
101
93
73
228
85
6
82
192
186
229
195
196
99
184
241
119
183
147
169
115
79
23
89
243
80
137
123
45
75
52
5
72
193
38
129
56
32
131
187
235
40
42
198
224
107
110
4
22
139
231
135
190
161
181
54
34
62
17
87
204
58
221
86
209
84
92
37
13
25
16
176
102
217
108
39
109
180
194
230
81
151
163
76
12
136
8
157
212
203
26
57
124
206
30
154
41
43
143
18
201
182
159
208
68
70
145
240
120
227
94
166
111

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.14
11 -0.28
12 0.66
15 0.14
16 0.14
2 -0.57
22 0.15
23 0.15
3 0.14
4 0.14
5 -0.28
6 0.06
7 -0.29
8 -0.29
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 2 acceptor
3 11 15 16 hydrophobe
3 6 13 14 hydrophobe
4 3 4 5 8 hydrophobe

> <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>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
000041E000000001

> <PUBCHEM_MMFF94_ENERGY>
15.7947

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.393

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18340775939195994614
107951 10 17096090156856497009
117890 22 18342182192998170486
12553582 1 18267870660284440475
12633257 1 18201166489725540899
14251705 54 18339930436192375314
14251731 5 18339364166208245723
14251745 187 18338513148439783874
14863182 85 16965768719712677545
14916288 52 18266464380686580763
15880784 105 16199571516529951166
17834074 16 18411704244639996778
17859628 97 18190743025237280043
18186145 218 12685388331009267604
19107657 46 18341050709876384174
19930381 70 17626391117334532567
20281475 54 18410857689221982976
20442098 301 18343864441530552308
20621476 51 17988069110286253431
21354914 83 18336549425120348411
21634736 98 18334303067367902080
221490 88 18337678606857082232
23559900 14 18341043095042534120
568465 68 17418375804753805320
57210444 14 17684073696150580269
8809292 202 18410294683517999594
9709674 26 18272090435857047342

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
8.16
3.26
1.15
7.01
1.12
0.39
3.34
-0.45
-1.88
-0.05
-0.36
0.27
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
599.996

> <PUBCHEM_SHAPE_VOLUME>
197.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
