54693352
  -OEChem-04262415153D

 36 38  0     0  0  0  0  0  0999 V2000
   -2.7261   -1.7862   -0.9505 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088   -3.6846    0.5775 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667    0.5823   -2.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5179    3.4877    1.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7360   -2.9191   -0.8525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569    1.2763    1.2151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2728   -1.0757    1.0768 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   -1.2360    0.7809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7989   -0.1573   -0.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9639    0.0248    0.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716    0.8838   -1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982   -0.2141    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5974   -2.0968    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957    1.9864    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8774    0.9799    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289   -3.2985    1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4751    2.1011   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5788    2.3581    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070   -2.4766    0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -0.4018   -1.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0349    1.7987   -1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7560    0.6046   -1.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8941    3.2629    0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2347    1.3819    2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5332    1.1285    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6098   -2.7903    2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -4.2310    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0382    2.9471   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896   -1.0151    1.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8616   -1.2966   -1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5938    2.5758   -1.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0983    0.4598   -2.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670    3.9677    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443    3.0909    1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    3.7251    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285    1.3957   -2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 36  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  1  0  0  0  0
 12 20  2  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 14 23  1  0  0  0  0
 15 25  1  0  0  0  0
 16 19  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
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 21 22  2  0  0  0  0
 21 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54693352

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
211
80
82
8
216
214
174
149
175
35
114
135
132
44
265
32
101
63
113
91
193
275
185
219
58
81
272
278
201
96
28
186
55
14
241
206
257
168
93
207
179
208
159
139
116
31
34
137
277
126
100
52
121
153
48
280
204
84
138
19
4
9
102
92
169
158
41
162
235
46
23
106
38
134
26
21
239
70
5
273
79
187
184
251
117
243
271
85
266
71
161
255
123
217
65
229
183
72
244
180
226
253
188
73
89
86
146
170
197
154
119
222
234
105
95
140
22
245
163
20
133
40
200
205
215
264
165
24
246
160
56
151
267
66
209
282
269
60
131
98
109
25
252
262
2
191
124
68
42
279
250
3
171
130
276
51
142
173
248
33
145
97
90
274
228
45
196
59
284
27
103
53
195
15
263
61
225
87
150
141
198
152
111
29
203
249
94
231
268
192
155
286
233
108
11
12
283
236
74
30
143
50
69
182
194
210
270
240
7
157
18
107
125
118
78
189
49
176
148
47
238
144
37
64
36
230
17
16
110
202
112
224
115
181
6
147
39
172
10
75
164
281
127
99
212
256
261
199
166
190
13
128
129
254
259
156
57
54
178
177
285
77
76
227
104
232
242
136
258
223
88
167
213
247
220
62
120
122
218
83
221
43
67
237
260

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 donor
5 1 7 9 10 13 rings
6 12 14 15 20 21 22 rings
6 6 9 10 11 17 18 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>
27

> <PUBCHEM_CONFORMER_ID>
03428DE800000001

> <PUBCHEM_MMFF94_ENERGY>
52.3707

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.754

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18339921631445959124
10670039 82 17614863124723067604
11370993 70 18336536209500957012
11640471 11 17531794878956236010
12173636 292 18409172125290814063
12363563 72 11455891330274064806
12788726 201 18191582162947015547
13402501 40 17695345176277456400
13965767 371 17750214989964934220
14123250 116 18341619183173806289
14468879 13 17821445742732305729
14790565 3 18270680836903504449
151778 21 18048054985631608105
15961568 22 16896526988076301948
17980427 23 18052788426550391586
20291156 8 10375872987049306790
20465049 17 17837522681003763339
20567600 299 17614544952722522029
21095088 737 18341610485664519965
21860390 5 17836077866980482007
22749437 52 18334853930961592644
22907989 373 17975149934595667182
235170 7 17202771526170851316
23558518 356 18268709399163669627
238 59 18343582910751162118
469060 322 17607261027844181667
474 4 18118122472608432003
5048184 11 18335990795835740804
5252454 2 18261410922223791644
526903 126 18339359768282696699
5895379 119 17985822627820902130
6328613 192 18187929526102306212
84936 182 18339077082088298306
9981440 41 18263067967872640226

> <PUBCHEM_SHAPE_MULTIPOLES>
448.48
8.33
4.69
1.53
3.84
1.41
0.44
-7.03
3.04
-1.01
-1.74
-0.02
-0.31
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
944.73

> <PUBCHEM_SHAPE_VOLUME>
253.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$