7761
 OpenBabel05082101303D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.6654    0.6692    0.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473    0.3921   -0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3235   -0.3271   -1.7623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0066    0.9794    1.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365    1.1766   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317    0.0109    0.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171   -0.9334    0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9611    0.4070   -0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660    0.8513    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352   -1.3261    1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -1.8998   -0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159    2.2495   -0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502    0.9997   -1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4203   -0.1002   -0.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    0.6490    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707   -0.9735    1.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678   -1.1679   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.8296    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479   -1.1960    2.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0882   -1.9791    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689   -2.9318   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5187   -1.7693   -1.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099   -1.7573    0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7761

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
2 -0.43
3 -0.57
4 -0.57
5 0.12
6 0.28
7 0.28
8 0.66
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
1 5 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>
1

>  <PUBCHEM_CONFORMER_ID>
00001E510000005F

>  <PUBCHEM_MMFF94_ENERGY>
19.6776

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17275106171305799417
12932764 1 18260559921540701268
15310529 11 17241341294703880629
15775835 57 18334017163889558250
17834069 17 14547323470209426922
20201158 50 17917996100534406199
20653085 51 10159422097360683578
20711978 78 16662368127833934920
22802520 49 7925628951164702462
23552423 10 17900267704023609549
528862 383 17343203431660971073
75552 356 18341610451194050594

>  <PUBCHEM_SHAPE_MULTIPOLES>
202.9
4.43
1.58
1.26
0.96
0.61
0.09
1.87
-0.7
-0.3
0.04
0.23
-0.13
-0.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
380.843

>  <PUBCHEM_SHAPE_VOLUME>
126.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
