332962
-OEChem-09042101373D
35 34 0 1 0 0 0 0 0999 V2000
0.1510 2.4377 0.2980 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5875 -0.2957 -1.8454 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8213 3.0921 -0.5930 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5424 1.2550 -0.3400 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0102 0.4604 1.7206 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4333 -0.1486 0.2322 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3876 -2.8312 -0.6707 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7999 0.4630 0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3206 -0.9916 0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4990 0.7312 -0.1725 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5659 -1.4858 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3834 -1.9601 1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5408 -1.5417 0.0042 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5386 -0.5966 -0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0983 2.1979 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9826 -1.0596 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1809 0.2736 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6639 0.8045 1.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5912 1.1033 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2779 -0.9804 1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6867 0.5193 -1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3169 -0.3284 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2170 -0.7956 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6356 -1.6017 -1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0612 -2.4629 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5477 -2.2937 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0002 -1.5308 2.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9370 -2.8677 1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3102 -1.6720 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6963 -1.7676 0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2451 -0.9553 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5870 -2.7348 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4230 -3.1515 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3797 3.3909 0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6535 2.1181 0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 34 1 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 17 1 0 0 0 0
4 35 1 0 0 0 0
5 17 2 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 22 1 0 0 0 0
7 13 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 12 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 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 29 1 0 0 0 0
16 17 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
332962
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
94
151
70
12
118
129
31
148
66
98
85
150
127
69
49
65
7
152
131
141
123
138
63
156
116
120
42
34
30
136
81
111
142
52
124
15
60
87
14
47
16
146
121
13
133
139
114
25
155
73
93
157
92
53
147
72
128
54
91
108
134
122
40
43
140
89
100
44
27
137
79
109
99
77
1
55
21
26
6
38
75
23
102
145
97
112
130
82
83
90
105
74
10
132
33
29
143
61
113
103
126
154
17
8
125
88
107
37
149
84
135
153
101
76
48
11
67
56
51
64
144
80
115
71
68
41
28
59
24
4
50
119
86
32
78
95
57
58
22
96
104
20
2
110
39
106
35
19
9
62
18
45
5
117
36
46
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.65
10 0.36
13 0.33
14 0.57
15 0.66
16 0.06
17 0.66
2 -0.57
22 0.37
3 -0.57
32 0.36
33 0.36
34 0.5
35 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.99
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
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 1 3 15 anion
3 4 5 17 anion
3 9 11 12 hydrophobe
> <PUBCHEM_HEAVY_ATOM_COUNT>
17
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2
> <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>
000514A200000003
> <PUBCHEM_MMFF94_ENERGY>
26.3429
> <PUBCHEM_FEATURE_SELFOVERLAP>
55.941
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18412265012750454066
11132069 177 18272083932965396290
12382932 28 18335711550121188747
12500047 106 17901950738134248836
12553582 1 18192172549462538987
12633257 1 18195246616000240642
13693222 15 18408045095522905066
14223421 5 18340489941613615398
14787075 74 17462856706801408018
15375462 6 18412546483484795598
16945 1 18334019379966010908
17834072 14 18333724745710697687
18380122 1 18343586217780904558
21501502 16 18340208466568144610
23388829 49 18340207504674909389
23419403 2 17680116828563687245
23557571 272 18341622477287089437
23559900 14 18265329508730018286
2748010 2 18270400464709567412
6049 1 18127985108920731526
81228 2 18190757349032372073
84936 182 16606305872570136989
8809292 202 18122069693308147938
9882013 296 18131353054596404699
> <PUBCHEM_SHAPE_MULTIPOLES>
310.54
6
2.89
1.2
1.01
1.22
0.05
-1.37
1.08
-0.94
-0.32
0.09
-0.28
0.65
> <PUBCHEM_SHAPE_SELFOVERLAP>
602.239
> <PUBCHEM_SHAPE_VOLUME>
187.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$