25203005
-OEChem-03262312173D
31 32 0 1 0 0 0 0 0999 V2000
1.6531 0.0886 1.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8238 -2.3801 -0.6722 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4839 0.7471 -1.8639 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0718 2.4448 1.5995 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2723 2.4749 -0.4787 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.2899 1.4664 -0.3787 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3825 -1.0919 0.4281 N 0 3 0 0 0 0 0 0 0 0 0 0
1.8067 -1.3914 -0.8217 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4308 -0.0534 -1.1674 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1261 -1.1463 0.5309 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7223 0.5351 0.2066 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8082 2.0496 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9690 0.0765 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0843 -2.2146 0.6349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3506 0.1551 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4689 -2.1954 0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1047 -0.9956 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0045 1.4308 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1053 -1.7470 -1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3397 -0.1268 -1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3604 -1.9279 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6381 0.0947 0.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8613 2.5145 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6103 2.4212 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3865 -3.2080 -0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2929 0.3043 -2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3263 0.9332 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5293 -3.1165 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0448 -3.0999 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1255 3.4157 1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1890 -0.9868 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 25 1 0 0 0 0
3 9 1 0 0 0 0
3 26 1 0 0 0 0
4 12 1 0 0 0 0
4 30 1 0 0 0 0
5 18 1 0 0 0 0
6 18 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 14 2 0 0 0 0
8 9 1 0 0 0 0
8 10 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
11 12 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 15 2 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 29 1 0 0 0 0
17 31 1 0 0 0 0
M CHG 2 5 -1 7 1
M END
> <PUBCHEM_COMPOUND_CID>
25203005
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
103
113
47
38
41
140
81
68
8
128
72
139
18
55
107
136
26
31
133
132
98
75
2
50
101
124
80
25
58
9
93
35
77
129
106
48
100
46
30
20
69
22
111
61
135
51
115
6
92
137
96
59
63
95
125
49
10
91
21
112
34
42
138
89
17
120
131
56
116
71
45
16
90
7
79
52
108
67
15
87
32
73
53
13
83
74
104
11
3
99
84
94
44
123
117
119
12
19
14
4
57
66
86
110
33
54
76
97
27
28
70
64
88
5
134
29
114
122
85
78
102
40
43
82
118
105
24
37
39
127
60
62
23
109
126
130
121
36
65
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.56
10 0.77
11 0.28
12 0.28
13 0.21
14 0.21
15 -0.18
16 -0.15
17 -0.15
18 0.98
2 -0.68
25 0.4
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.68
30 0.4
31 0.15
4 -0.68
5 -0.9
6 -0.9
7 -0.21
8 0.28
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
3 5 6 18 anion
5 1 8 9 10 11 rings
6 7 13 14 15 16 17 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
18
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0180913D00000001
> <PUBCHEM_MMFF94_ENERGY>
50.6823
> <PUBCHEM_FEATURE_SELFOVERLAP>
60.966
> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18333729109524226949
10608611 8 18411701006060673354
10646746 165 18336546113869582360
10871710 139 15674349530642188464
11715629 250 18341333400123215235
12173636 292 18335136467338427679
12500047 106 18408325471024859270
12553582 1 17686077375798624699
12892183 10 17899958707197380960
13134695 92 18056473955261540086
13294875 104 18044081368015327554
13464514 151 18342746174250333440
13693222 7 18113057125391584487
13764800 53 18114473305311451083
13965767 371 17605535670588003093
14178342 30 17968089862985681931
14648413 74 18412547587317809874
15219456 202 18342460365271774010
15295992 7 18339371742867789657
16945 1 18118135889801687887
17357990 137 17095530612263547174
18186145 218 18201167554893390811
18981168 100 18407762538393582269
19049666 15 18412269419254693218
19786989 88 17203058494226077862
20233049 118 18046630006019655350
20510252 161 18410016572033470971
20525323 117 18262795301905280471
20645477 56 18408325484342160745
21069387 34 16987157106701021678
21524375 3 18044659702910835339
21947302 44 18273210868027935384
22802520 49 18341342110359219419
23114952 82 18057908955226846766
23557571 272 18264494055923082307
23559900 14 18197502831842873470
2748010 2 18335427867547033903
3524813 1 17912924169207060352
5262128 65 17631463258382026852
6049 1 18339662108041940571
621550 34 18127136500692687139
633830 44 18198614442245413653
7364860 26 18341898480802765794
74978 22 18339928099724859187
7832392 63 18114471062921927615
8050 44 18342454889056544489
81228 2 18115881852731911523
9709674 26 18412263947625016415
9925002 15 16615039929163024542
> <PUBCHEM_SHAPE_MULTIPOLES>
330.23
6.26
2.81
1.15
1.86
0.28
0.11
2.59
0.02
0.25
-0.25
-0.97
0.24
1.53
> <PUBCHEM_SHAPE_SELFOVERLAP>
698.14
> <PUBCHEM_SHAPE_VOLUME>
184.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$