3082490
-OEChem-03122010113D
42 43 0 1 0 0 0 0 0999 V2000
1.1829 -0.3439 0.2371 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2211 1.7814 0.2641 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9723 1.2258 0.0147 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6389 2.8682 -0.7145 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5002 -1.5441 -0.7289 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7252 -3.4787 -0.1108 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0656 -2.6900 1.2381 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3422 1.2138 2.4912 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5745 -1.9467 -0.6781 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7402 0.7307 -0.5118 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5884 1.6150 -0.0329 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5694 -0.7128 -0.0376 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1593 -1.2127 -0.3258 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2348 0.9660 -0.3226 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9010 -2.5131 0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0703 1.3545 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8494 1.0717 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5949 1.2058 -1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6949 0.4863 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1646 0.6369 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9101 0.7709 -1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1012 0.0222 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1974 -1.5072 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8282 0.7807 -1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6887 1.8271 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8031 -0.7839 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9598 -1.3486 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0807 0.9170 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6804 0.6382 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5133 3.2573 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3039 -1.4905 -1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0067 1.4402 -2.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7707 0.4148 1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3125 0.6600 -2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5722 -4.3410 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7166 0.3854 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5292 0.4816 -1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8047 -1.9711 0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5872 -1.8769 -1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4213 1.5189 2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9504 -1.5188 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1538 -1.6047 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 29 1 0 0 0 0
4 11 1 0 0 0 0
4 30 1 0 0 0 0
5 12 1 0 0 0 0
5 31 1 0 0 0 0
6 15 1 0 0 0 0
6 35 1 0 0 0 0
7 15 2 0 0 0 0
8 17 1 0 0 0 0
8 40 1 0 0 0 0
9 23 1 0 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 32 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
22 23 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
3082490
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
97
58
47
90
174
170
125
84
119
71
85
33
154
145
114
75
158
32
102
177
61
94
169
48
80
122
112
92
124
82
121
134
138
157
26
83
24
81
166
161
137
98
103
111
142
162
99
96
13
180
109
167
164
35
62
51
57
130
147
116
53
110
155
95
44
59
150
49
69
65
107
172
163
135
160
93
144
148
36
55
40
56
139
141
151
152
72
17
18
156
108
16
117
52
42
27
46
50
23
88
129
173
146
159
165
175
5
78
54
30
133
39
128
11
86
176
136
67
105
21
29
120
100
63
113
2
87
38
115
4
127
14
149
31
123
7
178
76
91
101
73
104
131
3
68
15
106
153
10
118
143
126
43
9
70
77
41
168
60
19
140
79
64
22
89
171
34
132
25
74
28
66
12
37
8
179
6
20
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.34
14 0.56
15 0.66
16 0.08
17 0.08
18 -0.15
19 -0.14
2 -0.36
20 -0.15
21 -0.15
22 0.14
23 0.27
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.15
33 0.15
34 0.15
35 0.5
4 -0.68
40 0.45
41 0.36
42 0.36
5 -0.68
6 -0.65
7 -0.57
8 -0.53
9 -0.99
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 cation
1 9 donor
3 6 7 15 anion
6 1 10 11 12 13 14 rings
6 16 17 18 19 20 21 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
23
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5
> <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>
9
> <PUBCHEM_CONFORMER_ID>
002F08FA00000001
> <PUBCHEM_MMFF94_ENERGY>
58.6017
> <PUBCHEM_FEATURE_SELFOVERLAP>
81.332
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17676778586591357228
11796584 16 18131071550498987127
12107183 9 17837499544727499609
12236239 1 17989492917656508869
12553582 1 17470172457741002402
12596599 1 17842289059626105267
12596602 18 17561369508491947633
12788726 201 17489316282731256281
12824470 246 18271804588935938769
13009979 54 17558269826231424290
13103583 49 17202497744272111459
13167823 11 18342738525008317101
1361 2 17971474250223945789
13836976 161 18187929529590119820
13862211 1 18263927627880075158
13911987 19 18116732887569850252
14576447 43 18411981342902887438
14844126 61 16313578485640009802
15183329 4 18336535042345869917
15238133 3 10735883910283802042
15375462 189 17988914596383997781
15475509 35 17987511693084022251
15537594 2 18130221675007878535
15635459 17 18041283158087824962
17134984 74 18189603012543299087
17138139 8 17913757590573320423
17492 89 18269836415545861303
200 152 18343019995442432665
20028762 73 18343018861787909854
20645477 70 18260264161534386652
21054139 6 18340483481845606846
22393880 68 18189612756905553135
235170 7 17676752237457737327
23557571 272 17167857535258795125
23559900 14 18337944688745279137
23598288 3 17631171883922897937
238 59 18186804668822483682
2838139 119 8430331108549229299
2871803 45 18334011700849510599
33382 64 18338800117560555851
33824 294 18335138683177620178
4340502 62 18270110361328675480
4409770 3 15604793290933890344
46194498 28 17459743916912023797
463206 1 18336266855386354635
6913067 236 17968087642434868276
7970288 3 17980199682207336206
9709674 26 18186806837896986635
9981440 41 16336920572295505496
> <PUBCHEM_SHAPE_MULTIPOLES>
421.39
11
2.97
1.24
9.84
2.06
0.56
4.52
-2.88
-2.36
0.07
0.84
-0.34
-0.82
> <PUBCHEM_SHAPE_SELFOVERLAP>
885.686
> <PUBCHEM_SHAPE_VOLUME>
234.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$