18179386
  -OEChem-10101916023D

 43 42  0     0  0  0  0  0  0999 V2000
   -0.7185   -0.8007    1.6816 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9776    1.3573    2.8008 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3157   -0.1664   -0.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7887    1.5010   -0.8637 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776   -0.0812    0.5488 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344    0.6804    0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620   -1.0903   -0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785    1.8767   -0.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039   -2.4231   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0848    2.6523   -0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000   -3.4931   -1.1551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611    0.1810    1.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138    3.8019   -1.7047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010   -4.7913   -0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994    0.2355    0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756   -0.4035    0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0951    0.4434   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3017    0.5201   -1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040    0.0018    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988    1.0146    1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3984   -1.2397   -0.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793   -0.7376   -1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060    2.5518   -0.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    1.5360   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929   -2.7819    0.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1791   -2.2822    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8673    1.9791   -1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4223    3.0455    0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903   -3.1348   -2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8291   -3.6840   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096    3.4353   -2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8573    4.3445   -1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563    4.5089   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795   -4.6383   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4408   -5.5429   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143   -5.1914    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458    0.3831   -0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958    1.2228    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885   -1.3859    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6443   -0.5205    1.5054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9688    0.6111   -2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2229   -0.0682   -1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5038    1.5059   -0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  2  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 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
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
18179386

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.37
12 0.58
15 0.23
16 0.06
17 0.66
18 0.28
2 -0.38
3 -0.43
4 -0.57
5 -0.66
6 0.3
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0115653A00000001

> <PUBCHEM_MMFF94_ENERGY>
23.4912

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
11069576 57 17988076677886656327
12616999 72 18343014510694940155
13149001 5 17127904787556899688
13968360 50 18412822508480427366
14863182 85 17560509617427540422
15163728 17 18044684072307528788
15842332 3 17630629833074007187
17539 30 17112418814925367534
17980427 26 17024291137156232016
18915476 22 18265639673945848346
20388580 30 18056758732693963891
20645477 70 18341045208250696579
20671657 53 18052544261622245510
21618674 68 18334009471920006109
23114952 82 18336834099678876281
23419403 2 17481111555007974338
23557571 272 17314533567551527755
23559900 14 18340760469045898635
2838139 119 17823978055223726476
3057174 1 18197797668082599254
3060560 45 17845923143150677408
312425 83 18335690599766182125
3472631 163 17676478501911892493
34797466 226 18187636995779237389
4175511 335 18202560674680197016
44802255 64 17684683156937359564
46194498 28 18335417920487081943
5281201 14 18265612092119196541
6025842 7 18412543206382641823

> <PUBCHEM_SHAPE_MULTIPOLES>
361.41
10.28
4.77
2
19.33
5.26
1.31
-6.56
-6.9
-9.8
-3.33
-0.57
-1.12
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
647.873

> <PUBCHEM_SHAPE_VOLUME>
235.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$