6437805
 OpenBabel05082101313D

 48 47  0  0  0  0  0  0  0  0999 V2000
   -3.0781   -0.4385   -1.0513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8134    1.6829   -0.1830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1986   -0.9376    1.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7188   -0.9267    0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5359    1.0257   -0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0569    1.3072   -0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799   -0.3815   -0.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430    1.6927    0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9168    0.5008   -1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7674    0.4817    0.9843 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7171   -0.8320    0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9692    1.4124    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638    0.6699   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8772    0.8877    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9417   -1.7371   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4273   -3.1760   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3085   -1.9426    0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7444    1.3336   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978   -0.0600   -0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0621   -1.9390    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1091   -1.5255   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9442    1.2295    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5151    1.0023   -0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7902   -0.9103    0.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5751   -1.1826    1.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2686    1.6807   -0.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861    0.6322    1.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585   -1.3750   -1.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4870   -3.2478   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607   -3.8058   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
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  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
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  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
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  9 31  1  0  0  0  0
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 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437805

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
22
163
149
19
47
96
56
44
57
28
158
94
127
133
2
17
87
35
45
82
33
114
76
159
137
125
10
148
102
7
42
135
196
14
144
195
117
46
13
70
138
179
190
172
86
60
175
8
43
52
85
201
199
32
25
75
20
123
100
130
37
131
154
160
171
97
108
40
50
62
124
67
188
139
38
177
191
36
200
48
4
88
186
181
12
184
84
27
207
176
92
66
128
146
39
105
34
206
136
161
55
78
121
213
41
109
98
64
115
91
198
173
204
122
6
73
126
23
81
31
54
192
111
59
183
156
65
29
103
132
178
16
58
208
80
69
89
30
107
153
162
211
101
93
83
147
106
202
104
212
79
134
129
118
21
113
187
197
77
180
3
167
72
15
18
152
157
74
203
61
95
24
205
68
209
51
170
166
174
165
71
9
11
90
193
99
210
116
119
145
169
150
141
182
49
168
110
120
112
53
194
140
155
189
63
142
26
185
143
151
164

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
12 0.14
14 -0.29
15 0.66
16 -0.29
2 -0.57
42 0.15
43 0.15
7 0.28
8 0.14
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 18 hydrophobe
1 2 acceptor
3 3 10 11 hydrophobe
4 12 13 16 17 hydrophobe
5 5 6 8 9 14 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00623BAD00000016

>  <PUBCHEM_MMFF94_ENERGY>
8.3931

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16845576460541384897
10316853 100 18333735715363841450
13073987 5 18272367551880289680
13533116 47 18272930540567109312
13551218 46 18342453738411510718
13668630 136 17530962505440358521
13685833 64 18335137596788355536
13955234 65 18199740505604061576
14123256 34 17458346351074591989
1420 363 17894628175398148136
14216079 64 18334011700891838483
14251764 18 17775283901895716332
14455015 7 18335416881131467140
14556957 393 13623526814371939918
14598715 104 13254806694310040963
14729087 3 12895077322854791041
15352257 5 18334013917016088954
15510800 12 17532103837982978091
16079462 125 11887956549112006328
1768 124 18341611546838420990
20281389 69 12391525177835729081
20398071 356 18410013204636938998
20554085 129 14333408921939143343
20621476 21 17894918455232006187
20621476 38 18409449168109422458
21095086 4 18268717109073454518
21150785 3 11891333162211213113
220451 1 17917706950878607148
22765269 38 9655570816944693206
23035841 295 17603863433835021345
25122255 55 18040722484504195466
2916195 48 11095879384842888076
300161 21 11095887072871628340
312425 54 17417799691153123338
328310 630 10665227004055537607
33382 64 18342173354762480064
33532 11 18409728473626690066
34797466 226 16950568813657484196
445580 167 8574423198058378489
465052 167 18412543198567842500
5104073 3 17988923323942432792
5283384 27 9655568609474259074
59682541 52 13334732436479177806
59755656 215 17603301561580937634

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
23.83
2.39
1.05
1.91
1.68
0
15.15
6.63
-3.78
-0.11
0.73
-0.02
1.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
662.307

>  <PUBCHEM_SHAPE_VOLUME>
225.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
