5366408
 OpenBabel05082101313D

 42 41  0  0  1  0  0  0  0  0999 V2000
    2.2895   -0.2128    0.2965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484   -0.1145    0.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182   -1.6718    0.7434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5837   -1.2734    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437   -1.1736   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729   -0.3626    0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953    0.1956   -0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7656    0.2173    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0271   -1.6224   -1.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4712    0.2722   -0.3454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9171    0.9147    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4464    1.7954   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2942    0.3207    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8948    2.4173   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8371    0.3736   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0295   -0.0756    0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415   -1.3049    1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1622   -2.7660    0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3567   -1.7159    0.8066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7087   -1.6984   -0.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -0.0532    1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604    1.2783   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -0.0884   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8509    0.8003   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -0.9160   -2.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014   -2.6058   -1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0179   -1.7481   -1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194   -0.1404   -1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4943    2.1973    0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588    2.2155   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650    2.2342   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8977    0.6395   -0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2863   -0.7725    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7920    0.6524    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3832    2.8573    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8778    2.8203   -0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4263    2.7494   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8863    1.4638   -0.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9186   -0.0037   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0650   -1.1685    0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9567    0.2965    1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9645    0.2828    0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  2  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  6  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5366408

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
165
69
122
167
22
116
199
82
179
113
162
118
53
169
106
9
206
4
159
205
203
115
168
5
155
93
196
166
183
123
112
188
130
77
80
127
57
140
200
120
189
91
35
45
195
125
194
163
154
193
73
197
177
147
207
89
135
171
94
142
66
68
12
201
146
126
14
101
141
28
99
117
108
109
65
161
42
182
124
60
74
202
59
19
111
151
83
152
186
157
2
204
31
119
187
7
88
102
198
107
52
62
20
39
84
10
173
96
70
128
153
97
61
11
36
25
178
139
3
138
67
181
174
40
190
44
131
81
29
192
58
15
47
184
78
121
104
114
137
85
103
98
144
50
164
75
136
46
6
55
23
33
160
32
24
158
175
150
191
87
92
79
49
129
208
105
51
86
21
71
110
27
148
41
26
95
145
143
56
134
34
8
63
156
149
170
76
72
48
16
172
38
176
18
37
64
90
30
180
133
17
43
54
100
13
185
132

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 0.56
11 -0.28
13 0.14
14 0.14
15 0.28
2 -0.56
21 0.15
24 0.15
3 0.14
4 0.14
5 -0.28
6 -0.29
7 0.42
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 9 hydrophobe
3 11 13 14 hydrophobe
4 3 4 5 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0051E28800000045

>  <PUBCHEM_MMFF94_ENERGY>
30.7503

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.432

>  <PUBCHEM_SHAPE_FINGERPRINT>
10730089 173 18411981343277518297
10968037 39 10952048953409811193
11036077 3 17022902345757788395
11089746 13 18412820309040245532
12596602 18 16660654002676872017
13533116 47 16128380316480957734
13740256 8 8358250445682291687
13964095 4 18412268324713110092
14123255 352 18335981983264430517
14123256 10 11095883769856628448
1420 363 11963389644063347978
14251718 22 9655579613011367562
14251731 8 18411983567996445256
14251732 17 18341334418035655039
14251752 14 18411418397740071880
14251764 18 18187364350121319054
14350574 20 10665229254729033670
15501527 16 18411420613658424809
15716309 27 11891333157852753936
16079462 125 17703781540409015840
167882 2 17916310433187627535
17834072 8 18343868818307968188
17834076 25 18410573989467556490
187816 3 15913330191198979211
19489759 90 18343582958153915155
200 152 12823300095718495359
20279233 1 14764080007778501086
20281389 69 18334294275243169792
20621476 66 18410860927975444753
20645477 56 18342461452478761563
20645477 70 17203059473399799470
21054139 6 11383829364265943236
2297311 6 12179840581065319650
23035841 295 9151174255432596125
23218964 4 18408886235288131202
23402539 116 18059851783319292852
23559900 14 15913035556426851074
270888 7 18194683662559726425
2838139 119 18413384337500249029
300161 21 17489584585185941390
3009799 131 16271926008439762578
4325135 7 18343018905348694031
5104073 3 17677893612047474664
54446538 1 18335139804238372749
559249 180 18202561808831768286
59755656 215 18271533005427439406
59755656 520 17967810574569753347
7062679 6 18261399944087176461

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
16.77
1.83
0.86
13.4
0.52
-0.19
6.34
2.32
-2.32
-0.18
0.03
-0.29
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
590.549

>  <PUBCHEM_SHAPE_VOLUME>
199.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
