54737159
  -OEChem-04182423313D

 36 38  0     0  0  0  0  0  0999 V2000
   -2.8949   -1.6011   -1.1963 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307   -3.7030    0.2367 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700    0.8541    2.2649 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3809    0.9279   -2.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657    3.4559    1.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068   -2.9405   -1.0089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987    1.2242    1.2610 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6352   -1.4096    0.7683 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -1.1319    0.9443 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224   -0.0188   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311    0.0327    0.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355   -0.3703    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6242    1.1005   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8394   -2.0687    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0138    1.6745   -0.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880   -3.4525    1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5026    2.2606   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516    2.3752    0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    0.7496    1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9251   -0.4680   -1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242    1.7720    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7141    0.5545   -1.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451   -2.5848    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    2.7678   -1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4099    1.2336    2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463   -3.0223    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8842   -4.4205    1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0117    3.1604   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228   -1.2555    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7377   -1.3017   -1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490    2.6402    1.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887    0.4690   -2.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2255    3.5113   -1.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4348    3.2663   -0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5768    2.3768   -2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7955    1.7812   -2.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5 18  2  0  0  0  0
  6 23  2  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 15 24  1  0  0  0  0
 16 23  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54737159

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
178
50
222
13
129
4
75
32
254
187
141
66
134
56
110
195
269
120
255
123
192
271
44
36
58
183
190
257
27
31
42
244
137
80
188
261
103
161
29
251
215
136
236
37
71
277
248
272
98
240
28
162
104
258
224
14
45
163
143
217
115
174
138
148
214
69
90
158
179
128
121
82
180
43
79
212
276
154
10
49
250
229
76
89
18
108
153
46
41
151
253
33
267
97
116
201
181
219
114
57
100
264
119
5
77
140
25
55
30
233
74
260
211
109
85
9
275
34
83
155
268
159
40
35
105
38
122
270
2
166
200
111
176
59
127
132
48
259
17
39
193
172
274
126
133
21
16
15
93
86
246
8
249
263
60
54
64
243
47
239
218
177
62
220
169
19
78
70
147
51
223
256
139
186
88
164
94
227
221
184
226
72
61
95
99
22
12
198
144
63
252
182
130
165
235
168
124
266
206
160
238
3
146
53
7
196
107
11
171
207
185
20
241
156
102
203
225
117
92
67
26
209
157
106
84
173
149
242
145
73
197
234
231
52
131
191
24
65
204
247
6
199
245
101
205
170
91
279
210
68
265
208
87
232
237
142
189
96
150
167
262
202
152
216
228
23
175
213
118
194
112
135
278
125
113
81
230
273

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
10 -0.01
11 0.29
12 0.12
13 0.12
14 0.43
15 -0.14
16 0.29
17 -0.14
18 0.62
19 0.19
2 -0.29
20 -0.15
21 -0.15
22 -0.15
23 0.57
24 0.14
25 0.37
28 0.15
29 0.37
3 -0.19
30 0.15
31 0.15
32 0.15
36 0.45
4 -0.53
5 -0.57
6 -0.57
7 -0.49
8 -0.55
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
1 9 acceptor
5 1 9 10 11 14 rings
6 12 15 19 20 21 22 rings
6 7 10 11 13 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
27

> <PUBCHEM_CONFORMER_ID>
0343390700000001

> <PUBCHEM_MMFF94_ENERGY>
52.4646

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.754

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18339920523323382172
11370993 70 18408598171478206284
11640471 11 17531794874629594178
12156800 1 11945556823517033187
12788726 201 18046056327101227003
13947920 24 17908714165397351048
13965767 371 17458896076992287326
14123250 116 18342181029383832033
14468879 13 17822007576052265429
151778 21 18050304582227303945
15475509 35 12316883865461027285
20465049 17 17767433208642894699
21315764 21 17758103805353425101
21860390 5 17693088561779279703
21864079 5 18334019406015415444
22749437 52 18336256877538613428
22907989 373 18193844974761019926
235170 7 16988846128628652068
23558518 356 18196652900368801851
238 59 18131064913783172958
469060 322 17680164142050098443
474 4 18191021201673682679
5048184 11 18408325483941552460
56633871 153 8430320143091761637
6034566 193 18114755914028334949
7808743 9 18189901001135772484
84936 182 18269829818206679483
9981440 41 18335690684975152794

> <PUBCHEM_SHAPE_MULTIPOLES>
461.78
8.66
4.51
1.67
5.33
1.98
0.05
-7.76
3.81
-1.91
-0.76
0.01
-0.68
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
976.211

> <PUBCHEM_SHAPE_VOLUME>
262.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$