11089430
  -OEChem-05102422383D

 59 59  0     1  0  0  0  0  0999 V2000
    3.0134    1.0744   -1.7313 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5834   -0.7236   -0.6922 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902   -0.1383   -2.8798 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480   -1.3763   -2.2515 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415    0.3252   -0.6514 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9766    1.7130   -0.4485 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2384   -0.8784   -0.2365 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0645    2.8767   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536    3.2647    1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894   -1.0970    1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3926    3.2170    1.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272   -1.8779    1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765    2.7699    0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9208    2.1971    1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3046   -2.6303    1.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    1.7185    0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336    1.1822    1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -2.8819    2.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4295    0.7443    0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0885   -2.4997    2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -1.7726    0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522   -2.7557   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4869   -2.0457   -1.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540   -1.1706   -2.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404    0.7649   -3.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3721    0.1684   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164    1.8594    0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8461   -1.7545   -0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5974    3.7416   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    2.7417   -1.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.6166    1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710   -0.5910    1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0610   -1.5470   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979    3.5509    2.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747   -1.9958    2.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4832    1.9953   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518    3.6295    0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5451    1.3581    2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676    2.9607    2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741   -2.1469    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922   -3.6141    0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746    0.9442   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4797    2.5549    0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5552    1.9598    2.2406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8770    0.3368    2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023   -3.4270    3.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2257    0.3693    1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1527   -0.0557    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8312    1.5802    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465   -2.7453    2.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920   -1.0501    0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094   -1.1732    1.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0985   -3.3861   -0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315   -3.4281    0.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262   -2.7843   -2.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484   -1.4310   -1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5318    1.2399   -2.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    0.2355   -4.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679    1.5399   -4.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 33  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  2  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  2  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 24  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11089430

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.3
10 -0.29
11 -0.29
12 -0.29
13 0.14
15 0.28
18 -0.29
2 -0.68
20 -0.29
21 0.14
23 0.06
24 0.66
25 0.28
26 0.1
27 0.1
3 -0.43
31 0.15
32 0.15
33 0.4
34 0.15
35 0.15
4 -0.57
46 0.15
5 -0.05
50 0.15
6 -0.05
7 0.51
8 0.23
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 19 hydrophobe
1 2 acceptor
1 2 donor
1 4 acceptor
4 20 21 22 23 hydrophobe
5 11 13 14 16 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00A9361600000004

> <PUBCHEM_MMFF94_ENERGY>
19.5253

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.534

> <PUBCHEM_SHAPE_FINGERPRINT>
10816530 23 16701455809235759793
11244481 83 14160652954850365965
12156800 1 16695213675703464893
13165054 342 17035617300623046145
19026451 147 17196253715519900054
229495 10 17605828123701355047
238 59 16685956212914657986
2803657 2 18051099580794612354
35225 105 18264227849444196543
445580 8 17985260773232022729
6438718 38 18129677313429931210

> <PUBCHEM_SHAPE_MULTIPOLES>
491.01
7.06
4.63
3.07
2.36
1.06
2.63
1.36
-0.78
-0.49
-2.63
1.52
-0.79
-1.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
942.751

> <PUBCHEM_SHAPE_VOLUME>
298.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$