23080783
  -OEChem-12262200243D

 43 43  0     1  0  0  0  0  0999 V2000
   -1.5785    1.1843    1.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561    2.2217   -1.5565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6367   -2.3566   -0.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6308   -1.4497   -0.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998    1.2982    0.5254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330   -0.2343   -0.0348 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5584    3.9714   -1.2039 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1286    0.0929    0.3534 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6795   -1.0708    1.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033    0.4105    0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8812   -1.7257    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611   -0.0674    0.1126 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0019    2.2770   -0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    3.4369   -0.0212 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7088   -2.7927   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643   -1.2639    0.8428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553    1.0904   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    4.5211    0.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8193   -3.3979   -0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749   -1.8691    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4151   -1.3402   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1022   -2.9361   -0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377   -0.1634   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9345   -0.7386    2.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0969   -1.8359    1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3254    1.4663    1.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9054   -0.8478   -0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8646    0.1418    1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506    3.0795    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -3.1597   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124   -0.4334    1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446    2.0224   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2320    1.2447   -0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9717    0.9020   -1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2743    4.9005   -0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732    5.3655    0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5441    4.1271    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849   -4.2282   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2740   -1.5095    0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500    4.7574   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1829    3.2650   -1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9669   -3.4071   -1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1628   -3.1583   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  2  0  0  0  0
  3 21  1  0  0  0  0
  3 43  1  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23080783

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.57
11 -0.14
12 0.36
13 0.57
14 0.33
15 -0.15
16 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.66
22 -0.15
26 0.37
27 0.37
3 -0.65
30 0.15
31 0.15
38 0.15
39 0.15
4 -0.57
40 0.36
41 0.36
42 0.15
43 0.5
5 -0.73
6 -0.73
7 -0.99
8 0.36
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 cation
1 7 donor
3 3 4 21 anion
6 11 15 16 19 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
01602F4F00000001

> <PUBCHEM_MMFF94_ENERGY>
41.5015

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.807

> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 18189900807503612900
12160290 23 17249211298193208920
12173636 292 16896519785405304716
12788726 201 17683523940040559002
13004483 165 17976814285915118755
13149001 5 17822589281569024627
13681431 1 18334867095168476984
13955234 65 18267024041032215635
14178000 29 18340205198056087534
14251757 5 17902509286084243885
15502722 9 18263361550530501265
15842332 3 17987821682031665313
167882 2 18189339137962324084
17492 54 18115887324825961398
1813 80 18337953393968625043
18915476 22 18119546559141214827
20388580 30 18413951689462709275
20600515 1 17985555450700603517
20645477 70 18263635320610540331
21304303 282 16903519825687856924
21344244 246 18338525265201928262
221490 88 18335706099939812275
23402539 116 18263921043072952274
23419403 2 17678427893025499988
23557571 272 18049716322432169738
23559900 14 18340473535371041441
23566358 27 18338233890199123095
266924 1 18201175324711146081
314173 41 18337670819749506891
4280585 95 18264759983229412618
46194498 28 18261945341200206231
532947 4 18338526356229304588
60123966 16 18117531060355062557
6025842 7 18266454498436045199
6443956 14 18409165481008438900
6913067 236 18055044611747271042
7364860 26 18337951302445964073
7399639 24 18055896733564609642
81228 2 17683815306612074760
9709674 26 18335979870019526467
9841814 1 18113886165738391203

> <PUBCHEM_SHAPE_MULTIPOLES>
414.33
8.61
5.56
1.14
7.25
7.14
-0.02
-9.79
1.44
-4.08
1.42
-0.19
0.36
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
840.323

> <PUBCHEM_SHAPE_VOLUME>
239.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$