14726870
  -OEChem-04262416443D

 37 37  0     1  0  0  0  0  0999 V2000
    3.6086   -1.2363    0.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    1.8134   -0.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -2.2764    0.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    0.9851    1.5887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5475    0.4023    0.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6435   -1.0398   -1.0321 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8802   -0.3373   -0.4434 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7227   -1.4898    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0071   -2.2420   -1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -0.9847    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971    0.8733    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758   -0.8532    1.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3244   -0.6714   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5873   -0.3822    1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6359   -0.2003   -0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673   -0.0556    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5222    3.0246    0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902    3.9549   -0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1844    0.7156   -0.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1369   -0.3066   -1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5526   -0.0079   -1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215   -3.0209   -1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051   -2.6924   -2.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596   -1.9353   -2.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -1.0980    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8767   -0.8074   -1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4354   -0.7934    0.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736   -0.2704    2.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1085    0.0267   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    3.5004    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005    2.7953    1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813    4.8930   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935    4.1785   -1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    3.4846   -1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2936   -0.1720   -1.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1945    1.0662   -0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6748    1.5347   -1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 27  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4 11  2  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14726870

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
10 0.09
11 0.66
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 0.28
19 0.28
2 -0.43
25 0.15
26 0.15
27 0.4
28 0.15
29 0.15
3 -0.57
4 -0.57
5 -0.36
6 0.06
7 0.34
8 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 9 hydrophobe
6 10 12 13 14 15 16 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>
2

> <PUBCHEM_CONFORMER_ID>
00E0B6D600000001

> <PUBCHEM_MMFF94_ENERGY>
47.5977

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.534

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17822009813614058607
104564 63 18122631552772295212
108634 29 17832693587338395165
11221954 11 18046632479667805161
11543360 7 18131343103959104807
11578080 2 12398246642804126559
11640471 11 17631735009616121668
12403259 327 17676476285144135993
12633257 1 17823117077325715840
13134695 92 18409725136948453454
13583140 156 18187367636446897947
14115302 16 16845288341334767319
14250199 8 18343029899578761093
15210252 30 17823999869262396700
15238133 3 17969224447332273172
17357779 13 18199188386724204116
18186145 218 18338524041115240563
20233049 118 17894632530784928684
20621476 13 18337386158139547981
20681677 76 18189903187332161515
21041028 32 17828751855374871970
21475661 188 18187070759733411469
21524375 3 17692824000568019464
22289505 5 18338794494736345677
22889148 1 16684901236082245676
22892500 29 18334011683569440727
23419403 2 14213409262123240135
23558518 356 18050839220020307126
3060560 45 17989209226777231118
3524813 1 18113329791485641725
4409770 3 15969094903718891015
474 4 18339920523555367337
5939293 188 18336260245062524916
81228 2 17977965487785518776

> <PUBCHEM_SHAPE_MULTIPOLES>
361.66
7
3.14
1.47
8.29
3.69
-0.02
0.92
0.49
-3.2
0.82
-0.01
-0.48
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.07

> <PUBCHEM_SHAPE_VOLUME>
209.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$