53651292
  -OEChem-04252407113D

 36 36  0     1  0  0  0  0  0999 V2000
    4.2319   -0.7691    0.3219 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1798    2.8266    1.5557 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545   -1.9475    1.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7008    0.4337    0.9852 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209   -1.3179   -0.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5436   -0.4890   -1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633   -2.4636    0.2600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8493    0.9836   -0.9422 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653    0.6135   -1.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5657    1.7149    0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231   -0.5726   -0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9156    2.1054    0.3530 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6156    0.3052   -2.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    0.8868    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789    0.7542   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704   -0.1046    1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6045   -0.3699   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962   -1.2285    1.2716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4631   -1.3612    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806    1.4734   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    1.1664    1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568    2.6403    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258   -0.4639    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1746   -1.5110   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054    1.5703   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552    2.7781   -0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655   -0.5671   -2.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843    0.1070   -2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771    1.1540   -3.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892    1.5262   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9316   -0.0162    2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426    2.9372    1.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769   -1.9922    2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7860   -2.8281    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959    0.2892   -2.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0223   -3.0399    1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3 34  1  0  0  0  0
  6 17  1  0  0  0  0
  6 35  1  0  0  0  0
  7 19  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53651292

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
121
164
232
204
76
59
159
100
92
13
265
32
268
214
280
132
50
239
127
78
81
111
140
210
63
272
89
241
69
53
44
234
143
71
218
213
134
9
139
243
133
290
297
256
33
180
219
246
216
51
261
72
229
281
19
10
38
248
65
110
163
95
113
166
136
122
169
286
186
43
8
158
154
197
273
182
130
18
104
114
94
233
221
275
88
57
93
174
249
74
61
195
16
118
208
116
295
105
123
288
157
226
73
191
109
26
296
170
96
4
119
201
235
161
66
217
172
244
64
83
215
20
40
212
206
267
228
3
155
55
31
120
107
22
192
79
184
179
17
85
101
30
171
147
199
11
142
15
99
39
35
209
82
12
223
266
211
168
41
49
108
37
34
278
6
242
220
258
14
260
23
207
202
257
156
224
28
238
237
45
291
222
98
251
52
279
227
277
68
124
187
263
149
252
271
106
47
126
231
117
167
125
253
7
29
25
282
54
137
128
225
289
259
162
97
250
2
77
283
276
148
198
247
115
75
177
36
183
42
236
285
103
62
24
165
153
48
188
173
240
200
112
178
270
245
56
144
131
294
150
1
58
102
86
254
264
194
269
129
27
284
181
138
176
84
151
175
274
160
193
293
203
189
80
67
91
146
87
152
70
190
141
287
262
230
135
205
90
21
255
60
196
46
292
185
145

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 1.38
10 0.27
11 0.11
12 0.42
14 -0.14
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.68
25 0.36
3 -0.68
30 0.15
31 0.15
32 0.4
33 0.15
34 0.5
35 0.45
36 0.45
4 -0.65
5 -0.65
6 -0.53
7 -0.53
8 -0.9
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 cation
1 8 donor
4 1 3 4 5 anion
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0332A75C00000005

> <PUBCHEM_MMFF94_ENERGY>
32.0633

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.879

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18333449824775102491
10366900 7 18272088288695263290
12363563 72 18271533069129021621
12553582 1 18199209393372026495
12892183 10 14189304772166257509
13083527 12 17917700353202574952
13544653 18 18272929436069612376
14178342 30 18057341495288933816
14289901 80 15985115106068115810
14341114 328 14261353591153761927
15880784 105 17489584558920310790
17834072 14 18410285921879739248
17834072 32 9871477503848333707
1798214 20 18113614590735293026
18186145 218 13407074842229874421
19107657 9 11241962698684814757
192875 21 18113338596131460596
200 152 18410571790618380839
20671657 53 18335426819575234741
21069387 34 17821733831641965876
21250096 35 18409724066979422186
22646028 28 18335990808873409038
23403322 49 18335138704557692987
23557571 272 17702952417920052968
23559900 14 18187921841504097216
25 1 13045932499971379361
251288 83 17846497050145717732
27216 239 10664098956838684679
339767 52 18114170931050648106
463206 1 18264770037758772451
5161694 15 14346085204612483760
5283173 99 18267570343535031629
59027123 10 16732703865319545199
6049 1 16414372056693331468
7399639 24 13266676055407115036
7615 1 18115328695182976092
81228 2 17986131629217243257
9882013 296 16988841687753585364

> <PUBCHEM_SHAPE_MULTIPOLES>
354.66
9.87
2.26
1.68
5.59
0.25
-0.54
-6.39
-1.23
-0.97
0.94
0.45
0.26
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
710.633

> <PUBCHEM_SHAPE_VOLUME>
210.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$