447180
  -OEChem-04232404213D

 35 34  0     1  0  0  0  0  0999 V2000
   -4.0194   -0.2362    1.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7407    1.1297    0.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637    1.0278   -0.3067 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735   -0.5927   -1.7223 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673    0.0978    0.1820 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788    2.4010   -0.4153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1430   -1.1896   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915    0.0737   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529   -0.9783   -0.3484 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1939   -0.1773   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1983    0.0902    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377    1.1194   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025    0.3142    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1884   -0.9862    0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9871   -2.0935   -0.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -1.5716    0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974   -1.9717   -0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140    0.4473   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6356    0.8719    0.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1875   -1.9094   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3339   -0.5361    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5555   -0.9583   -0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527    1.8652   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328    0.2963   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5833   -1.2772   -2.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    1.0657    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9263    0.6649   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2618   -0.8026    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8039   -1.3257    1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5405   -2.9888   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9321   -2.3693   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3512   -1.7862   -1.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573    2.6588   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299    3.1361   -0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3716    0.4551    2.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 35  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
447180

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.37
11 0.66
12 0.55
13 0.25
2 -0.57
23 0.4
24 0.36
25 0.36
3 -0.82
33 0.4
34 0.4
35 0.5
4 -0.99
5 -0.7
6 -0.85
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
1 6 donor
3 1 2 11 anion
4 3 5 6 12 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0006D2CC00000001

> <PUBCHEM_MMFF94_ENERGY>
16.4513

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.785

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 15502372344487467957
10912923 1 17845936337274243024
11128504 68 12324247165555617554
12596602 18 16702012098370137690
13675066 3 17822571710883799989
14251718 22 11169920480429248786
14251758 9 18341615862873825821
14252887 29 18410005529978410466
14455015 7 17894635842104610802
15375358 24 14045742638217633068
15531645 54 18336263449070749861
15885798 251 18409448064387249340
17834072 8 18040426677232050503
17844677 252 16225766324178026068
18186145 218 17530959224143470473
19489759 90 16272207479258824499
20281475 54 18338796835350889062
20325693 3 14923939046944150743
20645477 70 18261385693876058198
21728266 224 16844995910086336975
2297311 6 15791453716974899695
23016692 55 18271255928697635174
23402539 116 17988917869006775869
23532345 12 18201719561228008768
23557571 272 14333145064891614752
23590187 198 18131068216697361046
2838139 119 18340481167977241781
328317 168 10447923979922804998
42 15 18272931618181757682
5104073 3 18271247230460277179
5312625 73 10737584824802165310
573450 72 17489867154698804543
633830 44 17531239603845342389
90127 26 17168136871257220565
9841814 1 17895462701251823344
9971528 1 18412257351013958208

> <PUBCHEM_SHAPE_MULTIPOLES>
277.03
13.05
1.73
1.06
2.77
0.27
0.14
-3.49
1.87
2.12
-0.3
-1.32
-0.15
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
519.695

> <PUBCHEM_SHAPE_VOLUME>
171.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$