23724570
-OEChem-09042100253D
32 31 0 1 0 0 0 0 0999 V2000
0.1498 2.1486 -0.9273 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2236 -1.7669 1.3669 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7914 -2.1286 -0.7982 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6430 -2.3686 0.2575 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9795 -0.7716 -1.3203 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8965 1.2677 0.9501 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9406 0.3756 -0.8740 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5879 0.8670 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3969 0.6758 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8506 0.1453 0.0773 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1850 1.8887 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1320 1.0308 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1719 1.4536 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4713 -0.3227 0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6379 -1.3564 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4435 -1.1382 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7978 1.9400 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3056 0.5085 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6615 1.0070 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1109 -0.3807 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1664 0.5064 1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6150 2.0722 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0396 2.8583 0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6930 0.8637 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0594 1.5937 -0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7817 0.6652 1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9184 -0.1663 1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5569 -0.9152 0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1307 1.3755 -0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6508 0.0908 -1.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0749 -2.7361 1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2642 -2.9069 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 15 1 0 0 0 0
2 31 1 0 0 0 0
3 15 2 0 0 0 0
4 16 1 0 0 0 0
4 32 1 0 0 0 0
5 16 2 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
23724570
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
93
139
161
153
89
30
12
40
29
69
41
50
21
61
92
117
49
101
58
34
94
46
22
62
121
88
99
119
156
67
160
155
70
106
96
110
137
27
33
104
3
55
130
81
86
48
105
6
4
154
142
85
64
128
159
116
77
91
158
8
84
5
125
43
31
126
2
162
163
107
66
144
124
56
15
97
47
103
35
26
150
36
109
78
79
37
82
83
138
45
95
63
17
65
140
80
73
134
24
54
111
11
133
136
148
157
20
90
118
87
100
131
53
120
52
108
149
23
59
42
113
147
75
123
7
71
39
143
44
38
152
9
151
68
114
14
13
74
145
18
127
51
60
135
122
57
129
28
32
16
141
132
112
76
102
10
19
72
146
25
115
98
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.33
11 0.3
13 0.57
14 0.06
15 0.66
16 0.66
2 -0.65
26 0.37
29 0.36
3 -0.57
30 0.36
31 0.5
32 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.99
9 0.06
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 2 3 15 anion
3 4 5 16 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
16
> <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>
2
> <PUBCHEM_CONFORMER_ID>
016A021A00000001
> <PUBCHEM_MMFF94_ENERGY>
10.2849
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.865
> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18343865515531086041
11159736 12 18336541621191210346
122479 349 9655569725358751408
12410352 35 18409441458237080747
12596602 18 16056596594594383643
13167823 11 18412266116398566193
13255334 9 18271251499816414198
13887833 79 16588575427491393103
13911882 115 17775012258758847846
14123255 52 9151184146911187721
14123260 362 11963387414949071277
1420 369 18343585161619889331
14251710 61 18413953888480378299
14576447 43 18335422395779635448
15239154 128 8790592711058438818
15342816 4 18335143064112788532
15352361 1 18412263965015654659
1798214 20 18335414681944499331
18915474 69 18408325471167121464
193927 3 18343308063003824399
20261772 1 17489583484830295327
20281475 54 18340489963273250120
20403669 9 18272373074949509711
20621476 21 17488479481299919246
20645477 56 8286200582759940241
20645477 70 18261677076856952561
20671657 53 18334859458954203045
20871999 31 18113052727524759133
21054139 6 18334581257027109598
21673915 165 18343021086168921110
22485316 2 18336829693238122648
22620623 9 17531802425150679949
23403322 49 18412543241274779059
23503958 8 18202004278857633553
235170 7 16443346481238945315
23559900 14 18342448266317759737
27216 239 10015864297756884141
351380 3 18272373104877046151
4259306 186 18340762728282683215
> <PUBCHEM_SHAPE_MULTIPOLES>
289.96
11.44
2.4
1.03
2.91
0.61
0
7.41
-2.14
0.69
0.07
-0.03
0.07
-0.7
> <PUBCHEM_SHAPE_SELFOVERLAP>
556.185
> <PUBCHEM_SHAPE_VOLUME>
175.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$