15080570
  -OEChem-05042417533D

 40 39  0     1  0  0  0  0  0999 V2000
    3.5354   -0.2137   -0.6380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.7491    1.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8671   -0.5371    2.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667   -1.7835    1.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3575    2.7507   -1.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146    1.1395    0.1881 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285   -1.7646   -0.9393 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321    0.7257    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381    1.7823    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3262    1.3652   -0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417   -0.0258    1.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2947    0.0479   -0.1457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7841   -0.7474   -1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147   -0.8945   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695   -0.8521    1.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264   -2.6281   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -1.4165   -1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226    2.4029   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485   -1.9620   -0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954    3.3602    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5703    1.4500    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698    2.6529    1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    2.1280   -0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949    1.8634   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0138    0.6032   -1.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    2.1011   -0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308   -0.2902    2.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3203   -0.9552    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6062    0.5892    1.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2638    0.4910   -0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5258   -1.5058   -1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740   -0.0801   -2.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6752    0.9644    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955   -1.7813   -1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928   -2.9282    0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262   -3.5260   -1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4808    4.2687   -0.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487    3.6207    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011    2.9049    0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754   -1.1379    2.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 40  1  0  0  0  0
  4 15  2  0  0  0  0
  5 18  2  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  3  0  0  0  0
 18 20  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15080570

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
12 0.36
13 0.2
14 0.78
15 0.66
16 0.5
17 -0.2
18 0.57
19 -0.2
2 -0.57
20 0.06
3 -0.65
33 0.37
34 0.37
4 -0.57
40 0.5
5 -0.57
6 -0.73
7 -0.73
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
3 3 4 15 anion
4 8 9 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00E61C7A00000001

> <PUBCHEM_MMFF94_ENERGY>
32.7617

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.658

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18272077297198713125
10670039 82 18409741668520429364
11221954 11 18052538777112071213
11552529 35 17386572508515113850
12555020 224 9007066729710206595
12596602 18 17458340892497972720
14251751 93 18413384332856751776
14251764 38 18266175028913708064
14468879 13 18266736888129955169
17834072 32 18270113500759760909
18186145 218 17703793622057216526
20261772 1 18341615970648895784
20681677 76 18267586806170505383
21095088 737 18200860782765262789
21652331 79 18412826918894622374
21864079 5 18340480093475061118
22749437 52 18198052578227699532
23503958 25 18339656537506118838
27216 239 18408882902409379415
3187 122 18186523215632274645
469060 322 18198057187039312155
9981440 41 18265318530999403203

> <PUBCHEM_SHAPE_MULTIPOLES>
372.28
10.35
3.3
1.42
8.68
1.96
0.45
2.8
1.83
-2.17
-0.85
-0.74
-0.31
0.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
728.317

> <PUBCHEM_SHAPE_VOLUME>
221.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$