93
  -OEChem-09232115463D

 19 18  0     0  0  0  0  0  0999 V2000
    0.7300   -1.4178   -0.0016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936   -0.7506    0.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1028    1.0886    0.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4737    1.3657   -0.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982   -1.0729   -0.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    0.4711   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9325   -0.5218   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970   -0.1956   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7811    0.7534    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839    0.1577   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478    0.1222    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463    1.1058    0.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241    1.1194   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8833   -1.1295   -0.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616   -1.1891    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973    1.3513    0.9414 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    1.4027   -0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1735   -0.3176    0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    0.7087   -0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
93

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
124
92
142
57
94
21
166
26
44
127
2
162
106
31
137
76
65
11
153
28
146
88
133
87
136
163
25
71
104
158
3
138
16
157
90
78
13
79
4
151
61
107
7
143
30
112
126
140
77
150
8
96
118
145
43
101
35
20
5
86
161
36
164
69
66
165
148
37
74
131
97
130
120
134
100
59
10
64
139
51
160
132
49
152
84
93
56
159
53
123
58
73
85
105
12
62
80
24
14
111
52
155
38
48
22
75
39
125
41
40
154
149
108
135
60
9
98
144
42
82
6
147
72
115
32
54
129
102
109
83
81
27
141
99
46
29
63
128
117
17
110
47
89
34
33
116
114
15
55
156
70
121
103
67
50
91
122
68
119
19
95
45
23
18
113

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.66
11 0.66
18 0.5
19 0.5
2 -0.65
3 -0.65
4 -0.57
5 -0.57
6 0.06
7 0.06
8 0.45
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 9 anion
3 2 4 10 anion
3 3 5 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000005D00000001

> <PUBCHEM_MMFF94_ENERGY>
7.7366

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.991

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18040718064908812652
11062470 55 18334013899593119768
12932764 1 17274527781097825803
14325111 11 18410855464544467884
190213 19 17748827423180380085
20645477 70 18271247127761285558
20711985 327 17022910051218793357
20719005 15 18410575089253536259
23402539 116 18260258690363074159
23402655 69 18343015571562639125

> <PUBCHEM_SHAPE_MULTIPOLES>
197.03
7.99
1.19
0.57
1.24
0.03
0
-0.8
0.06
-0.12
0
0.01
-0.01
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
378.366

> <PUBCHEM_SHAPE_VOLUME>
118.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$