656476
-OEChem-12252223233D
29 28 0 1 0 0 0 0 0999 V2000
1.3512 3.0941 0.4249 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2001 -0.2861 1.6343 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0771 2.6111 -1.3902 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7196 -1.8593 -1.1334 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4026 -1.7138 1.1084 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0048 0.4521 -0.2126 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3797 -0.7672 0.0144 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0657 1.0895 0.5115 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2214 0.1315 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9492 -0.4576 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0467 -0.7911 -0.5825 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0644 -0.1922 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4837 2.3157 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6472 -2.2212 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0723 -1.4054 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3537 1.4527 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9582 0.6530 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8398 -0.6963 1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9592 0.4485 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3806 0.3534 -0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2382 -1.0126 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0658 -0.1869 -1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3566 -2.6723 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6033 -2.8523 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6542 -2.2451 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6250 0.1864 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3905 -1.3184 0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6088 3.8960 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4599 -2.4599 -0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 28 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 15 1 0 0 0 0
4 29 1 0 0 0 0
5 15 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 18 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
656476
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
89
49
53
105
107
61
16
97
78
46
41
110
108
84
48
106
138
66
95
101
140
24
152
39
121
70
150
77
12
67
143
136
151
155
68
158
149
22
125
51
9
103
145
148
47
15
144
19
30
119
54
131
113
26
134
99
129
50
117
102
156
6
28
116
79
118
133
32
114
146
154
74
92
36
34
85
45
153
40
137
82
88
130
104
3
35
73
31
33
94
55
18
128
25
111
8
141
71
157
126
57
112
43
72
11
17
69
59
81
80
100
87
123
124
10
142
120
44
98
21
63
86
76
147
139
29
37
91
52
90
42
7
127
135
14
58
93
109
20
60
4
23
56
2
122
62
115
64
27
5
132
96
83
38
13
65
75
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.65
10 0.06
11 0.33
12 0.57
13 0.66
15 0.66
19 0.37
2 -0.57
26 0.36
27 0.36
28 0.5
29 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.73
7 -0.99
8 0.36
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7
> <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 1 3 13 anion
3 4 5 15 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
15
> <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>
000A045C00000001
> <PUBCHEM_MMFF94_ENERGY>
16.637
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.865
> <PUBCHEM_SHAPE_FINGERPRINT>
12553582 1 18410296869746478762
12841375 25 18410573976698712182
12841375 7 18272090487333403654
20361792 2 18408604746957228091
20645477 70 18193544782960716807
20671657 53 18334851719053422259
20711985 344 18043522807318067912
20871998 22 18410283714292987904
20871999 31 18188209788816603653
23419403 2 17771308003494065848
23532345 88 18194672890221916607
23557571 272 18340480050942002384
23598291 2 18341049713750082735
6992083 37 18200048230718745705
7364860 26 18197777906331369168
81228 2 18046632209253625432
> <PUBCHEM_SHAPE_MULTIPOLES>
269.38
6.21
2.96
1.16
1.73
1.85
-0.08
-5.64
0.25
-1.9
0.82
-0.04
-0.04
-0.24
> <PUBCHEM_SHAPE_SELFOVERLAP>
520.885
> <PUBCHEM_SHAPE_VOLUME>
162.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$