20846133
  -OEChem-04262401453D

 59 58  0     1  0  0  0  0  0999 V2000
    0.5544    2.6139   -1.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4974    0.3792    1.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6943    0.3011   -1.6640 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750    0.4222   -4.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209   -0.8635   -3.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290    3.2983    1.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    3.0440    1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394    2.4537    0.2109 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6418    1.6441    1.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151    2.8792    0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536    1.4406    1.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918    2.0875   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1318    0.3275    0.6963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0111    0.9672   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4875    0.0771    2.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672   -1.1378    0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4223   -1.6307    2.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -2.0997    2.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -2.7725   -0.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1631   -2.1911   -1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -2.2099    1.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -3.8265    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605   -3.5762    1.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725   -1.0975   -2.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -0.5303   -3.4902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899    3.1527    2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5985    4.3596    0.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0290    1.3925    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6728    3.7817    2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955    3.2373    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339    0.8928    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809    1.4602    2.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811    3.9329   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733    2.8303    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5896    2.2200    2.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6112    1.5348    0.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    2.4800   -1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586    0.8731    1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717   -0.0296    3.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724   -0.0518    2.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0862   -0.7272    1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023    3.5554   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362   -1.7824    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665   -1.2520    0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912   -1.6301    2.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -1.9660    0.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255   -3.2268   -0.6922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911   -1.7802   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -2.9967   -2.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943   -2.4429    3.6703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1495   -1.4183    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333   -2.0221    2.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640    1.3144    1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5547    0.7837   -2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1677   -4.8477   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2500   -4.4186    1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -1.5093   -2.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693   -0.2778   -1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5030    0.7973   -4.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 42  1  0  0  0  0
  2 13  1  0  0  0  0
  2 53  1  0  0  0  0
  3 14  1  0  0  0  0
  3 54  1  0  0  0  0
  4 25  1  0  0  0  0
  4 59  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  2  0  0  0  0
 17 45  1  0  0  0  0
 18 21  1  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 24  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  2  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 25  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20846133

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.68
10 0.14
12 -0.29
13 0.42
14 -0.06
16 0.14
17 -0.29
18 -0.29
19 0.14
2 -0.68
21 0.28
22 -0.29
23 -0.29
24 0.06
25 0.66
3 -0.53
37 0.15
4 -0.65
42 0.4
45 0.15
5 -0.57
50 0.15
53 0.4
54 0.45
55 0.15
56 0.15
59 0.5
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 15 hydrophobe
1 2 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 25 anion
4 19 20 22 24 hydrophobe
4 6 7 9 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
17

> <PUBCHEM_CONFORMER_ID>
013E163500000002

> <PUBCHEM_MMFF94_ENERGY>
17.2106

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.882

> <PUBCHEM_SHAPE_FINGERPRINT>
12156800 1 17754759426225692692
12788726 201 17262766128995817989
13615921 28 17185284575589253078
19777482 4 10440564664808485839
20764821 26 18191046653285999067
21795232 40 16338117867633645596
35225 105 17608635442868974350
3524813 1 17182840747418843071
484985 159 17254512473611248808

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
6.1
5.05
4.07
0.21
0.72
-4.9
-2.68
3.53
-1.86
1.91
-2.27
1.75
2.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
920.911

> <PUBCHEM_SHAPE_VOLUME>
297.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$