7828
  -OEChem-10091912183D

 21 20  0     0  0  0  0  0  0999 V2000
    6.1422   -0.8922    0.0181 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1419   -0.8925   -0.0180 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0007    0.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667   -0.4950    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665   -0.4948   -0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417    1.4040   -0.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8419    1.4039    0.0159 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1751   -0.6012   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1749   -0.6004    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909    0.3054   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908    0.3058    0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7658    0.1789   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7657    0.1788    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1964   -1.2477    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879   -1.2486   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -1.2471   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1882   -1.2482    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711    0.9604    0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    0.9396   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3713    0.9608   -0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3777    0.9399    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  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
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7828

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
48
13
137
60
47
72
108
15
164
29
41
115
91
165
62
71
118
76
120
55
80
109
11
19
104
84
183
39
1
162
184
167
161
32
90
181
26
88
85
151
79
44
123
2
87
135
59
74
173
128
177
95
8
98
68
179
132
12
129
53
157
112
7
101
100
70
30
105
150
114
141
69
58
185
28
43
146
166
158
61
182
64
156
176
86
124
20
4
23
46
140
36
56
111
117
49
14
143
148
97
103
139
92
31
67
126
38
130
169
24
107
147
160
35
178
93
134
127
119
155
65
144
180
17
52
170
163
136
106
6
89
16
5
133
40
50
138
34
152
83
63
9
171
25
75
99
42
110
37
116
33
45
149
145
113
18
125
102
159
122
10
172
66
94
121
174
54
96
51
82
57
27
131
78
153
142
73
21
175
154
77
81
168
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.21
10 0.28
11 0.28
12 0.93
13 0.93
2 -0.21
3 -0.56
4 -0.43
5 -0.43
6 -0.57
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 6 acceptor
1 7 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001E9400000003

> <PUBCHEM_MMFF94_ENERGY>
19.0401

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.224

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18412546534786870307
12091667 2 18412545410112061179
13533116 47 17168133495739655706
14123238 8 17749389269395771575
1420 363 18335144206495273227
14251718 22 18341612637822878291
14251732 16 18335984284934143979
14251764 18 18261108578744573794
14251764 46 18410291410668575859
17834072 33 18273213127101462415
17834076 25 18412825784991646570
20281389 69 18408602565140481904
20645477 70 18059862705970201254
22896161 15 18338797935432410679
23218964 4 18411418384770767222
23402539 116 18272082799315485413
23536379 177 18412544292924724746
42788 4 18410856559639796071
8209 1 18335420170685895790

> <PUBCHEM_SHAPE_MULTIPOLES>
241.93
17.06
1.08
0.59
0
0.18
0
-1.15
0
0
0
0
-0.02
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
437.254

> <PUBCHEM_SHAPE_VOLUME>
154

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$