552119
 OpenBabel05082101313D

 28 27  0  0  1  0  0  0  0  0999 V2000
    0.2157   -0.0364    0.1602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -0.1180   -0.8305 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    0.1699    1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681   -0.6954    0.9845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325    0.4267   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9947   -0.7914    0.0183 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0440    1.1026   -1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6098   -2.1230   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3410    1.1393   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0038    0.9256    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1541   -0.3156    1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1581    1.1319    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4784   -1.6585    0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -0.8520    1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879   -0.5087   -0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080    1.0741   -0.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381   -1.0014    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    0.3877   -1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626    1.8897   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    1.5902   -2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878   -1.9843   -1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998   -2.6186   -1.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1600   -2.8166    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    1.8331   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625    1.5594   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5727    1.8182    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6871    0.0702    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710    0.7618    1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  1  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
552119

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
4 0.28
6 0.56
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00086CB700000099

>  <PUBCHEM_MMFF94_ENERGY>
21.6914

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.261

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17257932027292352787
10149128 111 18411424981550682465
10857977 72 12973605538379448691
12716758 59 18131068272684825578
12897270 3 14045731642890469168
12932741 1 17131551764377828762
14390081 3 17988633099557871793
15775835 57 18261115192155946292
17357990 137 18337116678689373160
17834069 17 16588600810505181500
19837323 101 18130506417905892803
20201158 50 15051739663969619708
20653085 51 18336562597959183244
20828058 43 17385734594401545145
21028194 46 18340765957792134529
21040471 1 18343290462022246914
21930827 45 18060142080306652175
22959321 28 17749396957250451693
23557571 272 17697870724410876946
5084963 1 18115569526582957835
81228 2 17983565588115863315

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.75
1.57
1.21
0
0.71
0.08
-2.26
0.48
0.57
-0.38
-0.27
-0.13
-0.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
348.744

>  <PUBCHEM_SHAPE_VOLUME>
126

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
