6992341
  -OEChem-06042102463D

 40 39  0     1  0  0  0  0  0999 V2000
    0.1180   -1.4539    1.5382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    1.9760   -1.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    2.7048    0.1200 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9357   -0.3655   -0.3421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214   -3.3719   -0.5621 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7617    1.9436    0.4788 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432    0.4290    0.3232 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2683   -0.3580    0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8835   -1.9352   -0.6183 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3204   -1.5891   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6294   -0.0900   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.2489    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0828    0.1946    0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991    0.3444    1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770   -0.6752   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697    1.8028   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3801    1.6927    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5723    0.6197    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475   -1.3221    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7217   -1.6025   -1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0212   -2.1278   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090   -1.9428    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9653    0.4644    0.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4415    0.2770   -1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541   -0.2688   -1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2731   -0.1992    1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7549   -0.3354   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441   -0.3237    1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622    0.6235    2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7041    1.2444    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1382    0.2385   -1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7906   -1.2690   -0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848   -1.2543   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2146    2.0925   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123    2.2305    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2642   -3.8569   -1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304   -3.7232    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3915    1.4375   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9268    1.5660    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947    2.8781   -1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 16  1  0  0  0  0
  2 40  1  0  0  0  0
  3 16  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  6 17  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6992341

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
12 0.57
16 0.66
17 0.27
2 -0.65
25 0.37
3 -0.57
36 0.36
37 0.36
38 0.36
39 0.36
4 -0.73
40 0.5
5 -0.99
6 -0.99
7 0.36
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 2 3 16 anion
3 8 14 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
006AB1D500000001

> <PUBCHEM_MMFF94_ENERGY>
14.948

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.808

> <PUBCHEM_SHAPE_FINGERPRINT>
12173636 292 18197212774835476127
122479 349 18335986458219309355
12500047 106 17988072417743133290
13544592 145 18130512951047243382
14123255 52 18413105035792314011
15295992 7 18040722501552183025
15442244 35 18264199374148614302
1601671 61 18334859359858166638
17041 49 18188758561494326834
17834072 32 18412545401479889673
17834072 8 18059299764258125910
1798214 20 9439399112868006057
18186145 218 18187357774536847630
18511873 20 18335977649120046346
19078846 21 18187639241477401106
20645477 56 18058167400293848403
20653085 51 18337396057521706843
21069387 34 16558484019116632566
21501502 16 18047181132080974782
21524375 3 18408037425286444047
22094290 62 18335134319200820486
231179 274 18188487965601179093
23402539 116 17988631995782853597
23557571 272 17774153655540187250
23558518 356 18044657739588795003
23559900 14 17775003497194141314
23598291 2 18191294095380011510
3060560 45 18270118994181149255
474 4 18339364072377925889
6328613 192 18337113458044507300
633830 44 18334575767251835919
6430166 295 18410570682464083835
7164475 11 18053658359011778095
7832392 63 18337388352582012132

> <PUBCHEM_SHAPE_MULTIPOLES>
317.3
9.28
2.92
1.05
8.2
0.43
0.09
-6.2
1.53
0.97
-0.5
-0.78
0.01
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
601.964

> <PUBCHEM_SHAPE_VOLUME>
195.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
