93312
  -OEChem-10091913113D

 41 42  0     0  0  0  0  0  0999 V2000
    2.2191   -1.2573    0.7449 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1712    1.3104    0.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824   -2.3981   -1.2542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4155   -1.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101   -1.7646    0.2608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0694    1.6961    0.2794 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0818    0.0431   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6391   -1.2190    0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    1.3012    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379   -1.8501   -0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0736    1.8467   -0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149   -1.8794   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5488    1.9016   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6465   -1.8304   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    1.7936   -1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049   -1.8427    1.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607    1.8514    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6070   -1.7935    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681    1.7471    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341   -1.8017   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1036    1.7433   -1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924   -1.8142    1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466    1.8011    1.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1756    0.0628   -0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956    0.0279   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921   -1.2108    1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618   -2.1138    0.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9901    2.2001    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9477    1.3220    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2118   -1.8312   -2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895    1.7852   -2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066   -1.8697    2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1560    1.9049    1.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6582   -1.7836   -2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330    1.6992   -2.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273   -1.8096    2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748    1.8059    2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6009   -1.7395   -0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4256   -1.7488    1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6650    1.6483   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4786    1.6904    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 18  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6 19  1  0  0  0  0
  6 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 30  1  0  0  0  0
 15 21  1  0  0  0  0
 15 31  1  0  0  0  0
 16 22  2  0  0  0  0
 16 32  1  0  0  0  0
 17 23  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
93312

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.43
10 0.09
11 0.09
12 0.63
13 0.63
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.1
19 0.1
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.4
39 0.4
4 -0.57
40 0.4
41 0.4
5 -0.9
6 -0.9
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
6 10 14 16 18 20 22 rings
6 11 15 17 19 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
00016C8000000001

> <PUBCHEM_MMFF94_ENERGY>
79.2919

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18266745859862942708
10616163 171 18338518646077095500
10863032 1 18341326725670093313
11680986 33 18341339881139233151
12011746 2 18194969543407231924
12035759 4 17681008588613380948
12156800 1 15519071834142526470
12422481 6 18266763362598317443
12596599 1 17269752408455711797
12788726 201 18053121780342254513
13140716 1 18338786832910023098
14251745 187 18337939164731086280
16752209 62 18268439116518057628
16945 1 17979070487996273187
17357779 13 18339632446960923183
17492 54 17975148551579105717
20691752 17 17821450145173731635
20905425 154 18268158724168465615
21236236 1 18411133667652988896
23227448 37 18335980870524788495
2334 1 18410291445043950084
23419403 2 16683084069673765520
238 59 17398645931860939821
2748010 2 18340772529187439198
2818148 4 17980802347748976750
350125 39 18338800134397871424
4340502 62 18270686360025965657
6287921 2 17341818824725711375

> <PUBCHEM_SHAPE_MULTIPOLES>
439.89
6.04
3.63
1.34
1.92
0.04
0.12
-0.06
-0.85
-0.91
0.38
-0.22
0
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
939.936

> <PUBCHEM_SHAPE_VOLUME>
243.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$