16220109
 OpenBabel05082101323D

 31 30  0  0  0  0  0  0  0  0999 V2000
   -0.6194   -0.5927   -0.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848   -0.1648    1.6947 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397   -1.0315   -0.4514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5876   -0.7199    0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350   -1.2123    0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526    1.2139    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8864   -0.2117    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222   -0.2151   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340    1.5033   -1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7413   -0.3119    0.4816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662   -1.4037   -1.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679    0.9656   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334    2.1809    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5191   -1.9524   -1.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8071   -0.2576   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7761    0.2141    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761   -1.5311    1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2799   -2.2154    0.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899    1.4759    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    1.8658    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8064   -0.4362    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3118    1.3085   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0783    2.5555   -1.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    0.8925   -1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561   -1.6253   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315   -2.2831   -0.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1776   -1.2322   -1.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4342    1.0707   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9522    2.2971    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059    3.0665   -0.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    2.1779    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16220109

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.71
11 0.14
12 -0.29
13 0.14
18 0.15
2 -0.57
21 0.15
28 0.15
3 0.14
4 0.28
5 -0.29
6 0.14
7 -0.29
8 -0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 13 hydrophobe
1 2 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00F77FCD00000003

>  <PUBCHEM_MMFF94_ENERGY>
15.9737

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18187076227115535301
11543360 7 18271801354213901310
12162725 195 18408038503027433488
122479 349 18263087613200647049
13675066 3 13695581148771561266
14123260 362 18271254836852963825
14252887 29 12685090359453082472
14415576 193 18340768156979089326
15239191 94 10231752288551587172
17834072 32 17978224955403143421
17834074 16 10303518533456753700
18186145 218 17458064837585542114
19433438 15 18340762663457370342
20645477 56 18271244911673795741
20671657 53 16056588842146395987
20871999 31 17846202372539850679
22959321 105 18059849580280781031
23380061 50 17168145667344610578
23402655 69 18343584019227075932
23557571 272 17846508044813739205
23559900 14 17773310141475749798
4175511 318 17417801829999104533
474 4 18040718077957407188
528716 315 17132115757866014515
548570 60 18113332033490042876
633830 44 18187086122467100694

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
9.2
1.8
1.15
4.06
0.77
0.01
3.23
-1.67
-0.37
-0.25
-0.19
-0.03
-1.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
481.221

>  <PUBCHEM_SHAPE_VOLUME>
159.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
