53426765
 OpenBabel05082101323D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -0.5441   -0.1381    0.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175   -0.0116    0.8233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2538    2.0455    0.7905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156    0.3369   -1.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694    1.5717   -0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0360   -0.4844   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974    1.2282    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321   -1.9350    0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232   -0.7092   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622   -0.5016   -1.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4898   -1.4025    0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445    0.6551   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7799   -0.2871   -1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3487    2.2145   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798    2.1305   -1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295   -2.5523   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9494   -2.2033   -0.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477   -2.1413    1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1202    0.5609   -1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3173   -0.9781   -2.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -0.9440   -1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998   -1.5261    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4190   -1.8601    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 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>
53426765

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.23
10 0.14
11 -0.3
2 -0.57
22 0.15
23 0.15
3 -0.57
4 0.06
5 0.06
6 0.45
7 0.66
8 0.06
9 -0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 3 acceptor

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
032F3A4D00000070

>  <PUBCHEM_MMFF94_ENERGY>
32.0567

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11717533436312200813
16945 1 18412263964640894038
18185500 45 18411705417060814054
18342897 137 17556016883702893086
20201158 50 18187640340562241611
20653085 51 16009025055992856829
20828058 43 12391230568843836991
20871998 184 18129669573397632263
21040471 1 17908159680307186940
21061003 4 18340208612533664281
23552423 10 18261689119945101103
241688 4 18044942268497821082
29004967 10 18337672013438710954
5084963 1 17241047724666825454
528862 383 17902234742793929575

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
3.54
1.95
1.14
0.11
0.25
-0.3
-1.49
0.29
-0.04
0.34
-0.33
0.07
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
400.223

>  <PUBCHEM_SHAPE_VOLUME>
127.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
