5362720
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
    3.7015   -1.4413   -0.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541   -0.2701    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653    1.0056    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5450    0.0365    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723    0.7285   -0.7301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    0.9595    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566    0.6374   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3103   -0.6854    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476   -0.2228    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7045   -0.7478   -0.5446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331   -0.7662   -0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275   -0.9771    0.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0030    1.7227   -0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845    1.4892    0.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3141    0.5165    1.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0362   -0.9106    1.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333    1.6554   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748    0.2924   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688    1.9647    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199    1.3891   -0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7089   -1.4950   -0.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3950   -0.8485    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3925    0.2381    0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6724   -0.6151   -1.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1628   -1.7201   -0.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3545    0.0276   -0.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362720

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
19 0.15
20 0.15
23 0.06
4 0.14
5 0.06
6 -0.29
7 -0.29
8 0.14
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 10 hydrophobe
5 2 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0051D42000000046

>  <PUBCHEM_MMFF94_ENERGY>
5.3312

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 8646773296063703517
11987891 27 18343299266847362262
11987891 38 18412829083574184615
12251169 10 11815893474817024113
13690532 89 18410292489021917274
14123238 8 17703789249347758492
14123255 352 8862402920045919359
14123260 362 13551467017416052751
14251717 144 18333731291125214986
14252887 29 14045472166820683789
14325111 11 18335706035303929160
14993402 34 16008751316009548742
15477762 27 18411420622422367772
177051 138 18131072610712467022
18186145 218 17167859781473617769
18342897 14 8574719013815001471
18342897 69 17988926673583990705
20281407 28 15626510488249270269
20645477 70 18333453131889585058
21119208 17 18040431109901998431
21293036 1 17676488371229702517
22485316 2 17846212289292107327
22959321 60 10087625018758861374
22959321 94 16988839488398092215
23402539 116 18409444761082625733
23402655 69 18113616772388691133
449060 62 10879985870419496802
57812782 119 18259985985134490832

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
8.58
1.17
0.81
2.37
0.09
0.05
2.94
-1.95
-0.38
-0.06
0.07
-0.03
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
362.592

>  <PUBCHEM_SHAPE_VOLUME>
127

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
