10992743
  -OEChem-10081923233D

 64 64  0     0  0  0  0  0  0999 V2000
   -1.5881    3.0123    1.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328    1.3023    1.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251   -0.5057   -0.6814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722   -0.6047   -2.5148 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673    1.6889    1.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471    0.3638    0.9577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830    3.0096   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645    2.1863    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5887    2.0714   -0.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    2.4389    0.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6352    1.1571   -1.3631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551   -1.6404   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271   -2.7446    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6746   -0.7809    0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288    2.1200    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -2.3176   -0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219    0.2914   -1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5174    2.4014   -1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7157    1.2544    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621    0.3400   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4769    1.0995   -2.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1698   -1.6171   -1.4403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487   -3.4379   -0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391   -3.7362    0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6945   -2.8967    1.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183   -4.8749    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6144    0.4674    2.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9298   -0.0479   -1.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430    2.4568    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    1.5876    2.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222    0.4833    0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3819    0.1298    1.7386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613    3.9532    0.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9251    3.3552   -1.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223    2.2534    1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3669   -3.0430    1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7666   -3.6403   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0944   -0.9201    1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975   -1.4223    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0984   -2.0257   -1.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786    2.9241   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6782    1.4454   -1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769    3.0124   -1.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2137    0.5580   -3.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523    2.0930   -2.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497    0.6046   -1.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9327   -0.8409   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -1.4523   -2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6696   -2.5762   -1.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0145   -4.0805   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6706    3.2191    1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8806   -0.9530   -2.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550   -3.5409    2.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1116   -2.1608    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410   -2.3595    2.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7238   -5.4439   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7323   -4.4983    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4603   -5.5644    1.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6183   -0.5875    2.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008    0.6996    3.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750    0.6533    3.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3610    0.8571   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6221    0.1463   -2.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6928   -0.8311   -1.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 51  1  0  0  0  0
  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
  3 20  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  1  0  0  0  0
  4 52  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6 14  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 35  1  0  0  0  0
 11 17  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 19  2  0  0  0  0
 16 23  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  2  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  2  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 28 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10992743

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
19
67
79
52
129
137
194
76
138
115
185
167
168
33
139
183
18
218
203
180
244
6
152
178
121
27
134
140
172
29
231
86
237
160
114
103
243
171
53
10
54
159
87
4
101
42
179
232
63
128
184
161
211
230
246
238
34
182
2
208
112
131
81
158
91
164
120
99
143
247
217
74
23
240
144
26
104
16
213
118
5
39
198
11
236
225
175
177
36
245
30
149
235
196
187
195
191
17
3
119
209
249
201
60
169
206
8
84
170
51
75
239
212
162
78
45
163
145
186
90
58
227
71
153
117
204
181
147
22
207
150
151
250
241
146
12
226
154
44
14
210
68
224
141
85
15
242
96
136
130
157
189
156
37
197
20
173
166
219
174
127
122
123
233
192
113
69
125
111
7
109
205
220
142
215
132
1
55
193
135
25
228
102
105
200
190
57
80
98
24
165
116
9
31
126
21
214
248
202
56
72
61
107
155
41
48
176
188
82
222
59
13
133
40
229
50
64
73
94
49
28
148
35
234
216
95
199
124
46
100
223
70
62
110
38
77
43
89
83
97
65
92
93
47
32
221
108
88
106
66

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.53
10 -0.29
11 -0.14
12 -0.28
13 0.14
14 -0.29
15 0.08
16 0.14
17 0.08
18 0.14
19 0.08
2 -0.36
20 0.08
21 0.14
22 0.14
23 -0.29
24 -0.28
25 0.14
26 0.14
27 0.28
28 0.28
3 -0.36
35 0.15
38 0.15
4 -0.53
5 0.14
50 0.15
51 0.45
52 0.45
6 0.14
7 0.28
8 -0.28
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 donor
1 18 hydrophobe
1 2 acceptor
1 22 hydrophobe
1 3 acceptor
1 4 donor
3 24 25 26 hydrophobe
4 12 13 16 23 hydrophobe
4 5 6 8 14 hydrophobe
6 9 11 15 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
19

> <PUBCHEM_CONFORMER_ID>
00A7BC6700000013

> <PUBCHEM_MMFF94_ENERGY>
76.8499

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.774

> <PUBCHEM_SHAPE_FINGERPRINT>
10119406 146 18050572838545605390
12156800 1 17760126129617097420
12422481 6 17973176307456889331
12539773 59 17632286822819402531
12596599 1 17774439352638308030
12633257 1 18337093632379925946
12788726 201 17183088253947473052
13122387 1 18266731377681698042
13140716 1 17907560447123891128
14787075 74 18269817865613440367
16067690 210 15841271432892554107
19930381 70 18266451010321292210
20737093 15 17696705084169107295
20764821 26 18336267933328194226
35225 105 18124608731928668388
392239 28 18411417302191608795
463206 1 18268134525858444213
5282274 181 18336836393634608658
6287921 2 18270968916690447254
7097593 13 17766563451948405508

> <PUBCHEM_SHAPE_MULTIPOLES>
552.75
8
5.32
2.09
1.7
5.65
0.11
-1.4
-0.75
-0.01
-1.51
-1.3
-0.35
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1112.224

> <PUBCHEM_SHAPE_VOLUME>
326.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$