19633
  -OEChem-10271507123D

 36 35  0     0  0  0  0  0  0999 V2000
    4.0939   -1.7207    0.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3908    1.9776   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712    1.0438   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823    1.5235    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749   -0.4115   -0.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6169    0.4853   -0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530    0.3993   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263    0.2481   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613    0.7887    1.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6485   -0.8886   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2161   -0.4962    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793   -2.1315   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7306   -0.9861    1.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5355    0.1684    0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912    2.1098   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861    2.9687    0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8070    1.4856    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014    2.3027   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5590   -1.0244    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9047   -1.1262   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5173    0.7180   -1.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3139    0.9323   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9245    1.1332    0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2050    0.2694   -1.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873    0.0343    1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3601    1.7112    2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309    0.4573    1.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617   -2.9829   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1269   -2.3607   -0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9822   -2.0182   -1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874   -0.0291    1.9913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6395   -1.5282    1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8733   -1.5465    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4171    0.8650    1.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    0.6997   -0.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2766   -0.5872    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19633

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
151
133
166
124
299
221
218
22
281
54
161
129
160
219
277
138
128
12
103
148
18
182
280
286
3
191
44
282
158
48
28
266
131
214
20
179
154
97
117
194
222
86
237
156
85
126
244
11
145
152
262
153
6
150
169
66
199
201
23
231
230
193
294
122
216
141
87
47
250
290
67
119
104
43
291
57
203
142
62
118
249
183
171
31
252
101
84
268
224
52
27
146
37
96
53
93
256
105
271
26
55
264
88
211
40
184
296
274
83
295
107
70
208
149
13
135
71
188
112
162
287
300
173
220
289
77
74
248
75
144
240
50
195
140
235
258
120
175
204
246
272
267
72
210
233
15
288
115
196
189
181
260
69
24
91
81
46
186
242
174
102
139
215
78
114
73
243
168
227
51
116
159
98
198
263
245
254
45
39
106
301
202
298
92
123
276
100
59
108
110
164
213
130
121
134
232
80
205
147
79
178
58
89
226
283
284
30
56
9
167
41
65
163
255
136
278
33
165
187
293
38
1
60
16
197
4
155
61
292
7
127
34
253
251
17
228
10
94
36
90
109
234
137
111
239
32
273
285
185
207
35
261
223
99
200
265
259
157
14
95
217
76
25
275
8
176
236
68
143
238
132
229
209
212
279
113
192
170
297
257
177
206
180
172
247
63
125
49
225
190
269
64
82
19
241
5
270
42
21
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.28
11 0.45
12 0.14
13 0.14
14 0.06
2 0.14
21 0.15
24 0.15
3 -0.28
4 0.14
5 0.14
6 -0.29
7 0.06
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 9 hydrophobe
3 10 12 13 hydrophobe
4 2 3 4 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00004CB100000002

> <PUBCHEM_MMFF94_ENERGY>
13.116

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.318

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18341611538200422383
13167823 11 18334294219703727722
13237642 15 18343577452338144664
14123255 352 10375877363795041867
14123260 362 8646773304812023743
14251740 79 16515973665355087387
14251752 14 17895181196283759399
15239154 128 10592036964664756594
17834072 14 18113903770983299706
17834072 33 18259990383887994500
18186145 218 15719395065884549549
18785283 64 17843102960862358784
19784866 170 15338851836547872433
200 152 17894349981924027620
20112054 13 13830140477058927545
201361 129 11240007732545675228
20621476 91 18128516331893007442
20645477 70 12829488096153099480
20871999 31 18040984125912815925
21061003 4 17346875650442821777
21079973 296 18411981368767376820
21673915 165 18410853252937634046
21728266 224 18261096453355779522
22485316 2 18336262349611908532
22959321 105 18410854322268095484
23402539 116 17312819355772224196
23403322 49 18335699464362694999
23557571 272 18268991994757819852
23559900 14 18335976532455286832
27216 239 11167944680194936663
32948 21 8790887410983167962
474229 33 18272366495038558806
5104073 3 18269833130216932152
59345605 10 18341326785915887934
59345606 119 18410856568235148543
7062679 117 18334580148619442782
76465 3 18411696629700086207

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
10.62
1.87
1.1
9.62
0.16
-0.36
5.24
-0.67
-1.71
0.2
-0.74
0.06
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
528.602

> <PUBCHEM_SHAPE_VOLUME>
176.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
