8863
  -OEChem-10271505233D

 41 40  0     1  0  0  0  0  0999 V2000
    3.4326   -1.7058   -0.2942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4179   -1.5166   -0.4220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586   -0.0551    1.3924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436    1.3834   -0.1037 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5325    1.4947   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4468    0.4293    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    0.6459   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8873   -0.4293    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498    0.0119   -0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7362    2.5391   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0076   -0.1997   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -0.1848   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -0.4609    1.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3726   -1.7193   -1.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3719   -0.2327    1.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9750    1.5007    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120    2.4868   -0.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914    1.4303   -1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277   -0.5630   -0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    0.4669    1.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399    1.6372   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    0.6522   -1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4440   -0.1164   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594   -0.7867   -0.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7506    2.5907   -0.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8071    2.4320   -1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565    3.5003   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766    0.5361   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6841    0.7837   -0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2415   -0.2164   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9764   -0.9705   -0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -0.7460    2.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791    0.5097    2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7005   -1.2140    2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798   -1.9808    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588   -1.9711   -2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547   -0.8522   -2.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095   -2.5777   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7145   -1.2600    1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0669    0.4724    1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471   -0.0368    2.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 35  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  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 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8863

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 0.56
14 0.28
15 0.28
2 -0.56
3 -0.56
35 0.4
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
3 8 12 13 hydrophobe
5 4 5 6 7 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000229F00000004

> <PUBCHEM_MMFF94_ENERGY>
35.4472

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.564

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 12031779245519771664
11046707 91 18272646878613190479
11357001 24 18261676961310138561
11543360 7 14418139538485390914
11552529 35 16916492757119827118
12346177 29 18115855318023218620
12553582 1 18335140920660415518
12633257 1 17561374988775525185
13583140 156 14836126558854208727
14123260 362 10231754513133396625
14178342 30 17489040330919087927
15239191 94 18409727353009010194
15537594 2 18411428297423885390
15880784 105 17846214497011072026
18186145 218 16008744744815503341
19433438 48 18272930539960577487
20112054 13 15123513588012515088
20281407 28 18341889688703803148
20281475 54 18272652367808351860
204376 136 11671788178093412693
20645477 70 18042677471865074469
20671657 53 16877946052798326308
20871999 31 14707204452985068451
21339142 126 18411138013706458677
21503847 285 15626502792311240250
22485316 2 18413665812054661092
23402539 116 18187079551172074884
23503953 91 17918279761417472569
27216 239 13830140498781684075
351380 3 18334298677626664426
4028521 119 10159696863361133755
57265010 4 17131837572997705099
59027123 10 13262394440879503898
90127 26 14979959189922067810

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
10.41
1.9
1.5
6.59
0.74
0.45
-4.74
1.85
-1.23
-0.76
-1.54
-0.59
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
536.126

> <PUBCHEM_SHAPE_VOLUME>
185.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
