61416
  -OEChem-12171808073D

 45 44  0     1  0  0  0  0  0999 V2000
    0.0358    2.0732    0.2069 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1675    1.3197   -1.6572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139    0.8683    0.5863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5593   -0.3397    0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0403    1.3639   -0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -1.5701   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3774    1.9808    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416    2.5078   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7345   -2.0914    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    1.0899    0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386    0.4098   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -2.6361   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0882    1.4899   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4104    0.0476    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547   -3.1386    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4431   -2.7802   -1.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6198   -0.5946    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887    0.5566    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4280   -0.0276   -0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9546   -0.6429    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    1.6838   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303    0.5366   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7125   -1.3274   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913   -2.3643   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1631    2.4054    0.6819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499    1.5952    2.2259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094    2.7903    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4953    3.3842   -0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922    2.8397   -1.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095   -2.0437    1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6813    0.4056    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707    1.9943    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064   -0.4944   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7667    1.0758   -0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7315    0.9475    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9949   -0.6433    1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065   -4.2089    0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3972   -2.9908    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4683   -2.6041    0.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340   -2.0065   -1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0049   -3.7572   -1.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3773   -2.7294   -2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0788    0.0854   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3730   -0.8473    1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3390   -1.5151   -0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  2  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61416

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.06
12 -0.28
13 0.66
15 0.14
16 0.14
2 -0.57
30 0.15
6 0.14
8 0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 17 hydrophobe
1 2 acceptor
1 7 hydrophobe
3 12 15 16 hydrophobe
5 3 4 5 6 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000EFE800000003

> <PUBCHEM_MMFF94_ENERGY>
12.6804

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.378

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18120668932642621539
11321824 6 17337039647222764087
12633257 1 17845948436176062992
14022349 108 18122353371966844825
14081887 123 17768237269497240392
14178342 30 18270978851250730289
1420 336 17976821218034525859
14251711 518 17114955937541925279
14251751 93 18261101938197737018
14251757 5 18263097655335325686
15006816 218 18339362950790464678
17977361 122 18335696173906056266
19777482 4 17268889678480752343
20905425 154 18266745675306222663
21634736 98 18043816613625946220
23419403 2 17392484290949263909
23598291 2 17822581598088796660
23728640 28 18342458196276567715
257057 1 17335610294864865455
465052 167 17678762222291573121
57583515 115 18409729556269340694
602551 16 18411415116680482856
7064713 232 18269546153065361896

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
7.76
3.8
1.2
10.86
2.26
0.24
-0.84
-2.48
-2
0.34
-0.18
-0.01
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.104

> <PUBCHEM_SHAPE_VOLUME>
212.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$