2020
  -OEChem-04262415503D

 62 62  0     1  0  0  0  0  0999 V2000
    3.1461   -1.7583    1.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509    0.7650    1.9068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381    0.9221   -1.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1891   -0.3757    1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7127    0.5714   -0.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870    0.5520   -0.1988 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042    1.1882    0.2946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3725    0.9547   -0.7057 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0288   -0.2696    0.2086 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9779   -0.1935   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326    0.8499   -1.6281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348   -0.0428   -2.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9072    1.9550    0.1289 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9574    1.0393    0.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027   -1.7036    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584    3.3108    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2900   -0.0481   -0.3696 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0378    0.7282   -0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9031   -1.3404    0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2299    4.2157    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098    4.0293    0.7668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0951   -2.3495   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2528    0.8625    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -3.6218    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -4.6774   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7010    0.4062    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   -5.9697    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4861    0.1825    1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6002    0.7068   -0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6456   -1.0547   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737    0.6370   -2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821    1.9094   -1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6250   -1.0216   -2.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5213    0.3845   -3.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0546    2.1585   -0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036   -2.0507   -0.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4532   -2.3882    0.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251    3.1547    1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098    0.9760    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7864   -0.3470   -1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8256   -1.8339    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454   -1.0983    1.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593    4.4016   -0.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216    3.7662    0.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492    5.1835    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111    4.1878   -0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9994    3.4593    1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586    5.0085    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431   -1.9041   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493   -2.6050   -1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618    0.9227    1.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990    1.8895    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8747   -2.6758    2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -4.0560    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605   -3.3618    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423   -4.2654   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5646   -4.9093   -1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   -6.4301    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493   -6.6844   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -5.7836    1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0327    1.6804   -1.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6172   -0.1532   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 53  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  2  0  0  0  0
  4 26  2  0  0  0  0
  5  8  1  0  0  0  0
  5 62  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 39  1  0  0  0  0
  8 26  1  0  0  0  0
  8 61  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 17 40  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 27  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2020

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
154
6
65
181
216
265
135
178
166
287
126
99
146
200
134
274
269
280
50
227
153
95
204
60
97
36
299
234
158
18
277
127
176
56
179
175
128
31
49
162
259
78
236
206
279
217
229
258
261
210
233
244
169
68
250
159
215
249
55
283
73
182
164
155
284
96
205
66
185
120
79
213
144
180
256
130
167
157
54
288
116
152
298
119
107
270
143
87
208
110
140
214
64
115
189
141
106
291
148
230
125
118
177
100
282
212
147
80
34
273
42
86
117
29
38
74
32
262
248
101
300
183
237
102
222
161
240
225
19
40
221
276
139
28
186
198
220
195
121
109
76
133
77
150
9
70
136
243
281
156
92
275
41
251
197
247
228
142
82
12
263
89
91
278
108
83
48
85
84
105
137
75
190
260
209
122
7
67
202
47
286
52
235
254
163
302
90
267
289
72
61
145
123
271
21
112
25
193
149
71
46
94
252
2
295
132
172
296
39
268
35
124
53
241
290
203
160
37
301
22
24
294
104
113
285
44
81
231
226
23
10
26
245
93
194
171
257
201
238
45
63
218
264
11
253
165
246
191
62
114
57
232
4
20
33
224
297
174
304
173
239
266
88
151
196
207
59
292
15
272
3
30
43
138
129
69
187
111
58
17
303
188
255
98
223
170
211
103
242
293
192
27
199
8
51
219
5
13
184
168
14
131

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
11 0.3
13 0.36
14 0.57
15 0.28
17 0.06
18 0.57
2 -0.57
23 0.06
26 0.57
3 -0.57
39 0.37
4 -0.57
5 -0.44
53 0.4
6 -0.66
61 0.37
62 0.4
7 -0.73
8 -0.39
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 27 hydrophobe
1 3 acceptor
1 4 acceptor
1 7 donor
1 8 donor
3 16 20 21 hydrophobe
3 17 19 23 hydrophobe
3 22 24 25 hydrophobe
5 6 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
6

> <PUBCHEM_CONFORMER_ID>
000007E400000001

> <PUBCHEM_MMFF94_ENERGY>
47.5574

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.912

> <PUBCHEM_SHAPE_FINGERPRINT>
12553582 1 18341323427573254748
12788726 201 18268441148312122260
14022347 108 18271537424674363316
14178342 30 17689988359668872969
17349148 13 17417823859060789449
1813 80 18131074805430868372
19319366 153 17894629262489358202
20028762 73 18201438142745854039
23558518 356 17686898723393929000
23559900 14 18059297668198242053
3004659 81 17968659315994271474
3298306 158 18336825295555446255
3380486 77 18339933640480668832
5385378 56 18266752285993847867
59755656 215 18338797811237114117
9709674 26 17910111644269494247

> <PUBCHEM_SHAPE_MULTIPOLES>
511.36
9.58
6.16
1.48
10.79
7.52
-0.31
-2.11
-2.07
-0.76
1.72
-1.21
-0.16
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1003.03

> <PUBCHEM_SHAPE_VOLUME>
308.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$