5283159
  -OEChem-06042102453D

 53 52  0     0  0  0  0  0  0999 V2000
    0.9390    0.2507   -0.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5755    0.5596    2.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7071   -0.8948    0.6037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033   -3.8040   -0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053   -4.2420   -1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197   -3.0622    1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449   -3.1350   -1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9074   -2.6793    1.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976   -2.1238   -2.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921   -1.4796    1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193    0.3445   -0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496    1.1861   -1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9267   -0.3719    0.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    0.8832    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0111    0.4302    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175    1.1910   -0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1956    1.7575    0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598    2.7425    0.8916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1907    0.0782    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716    2.4021   -1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735    3.7883   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7224    2.5119   -0.4342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5760    3.6668   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4039   -4.7047   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947   -3.1894   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431   -4.9121   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767   -4.8464   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0695   -3.7118    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725   -2.1894    0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544   -2.6116   -0.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969   -3.5979   -1.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848   -3.4263    2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -2.6210   -3.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9692   -1.5387   -1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5577   -1.4234   -2.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4076   -1.2887    2.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3768   -0.6948   -0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6147    0.3277   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145    2.2145   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690    0.7907   -2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3043    0.2391    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2854   -0.7488   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4095    1.9234    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    0.8336    1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7095   -0.1310   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0430    2.1729   -0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265    3.2589    1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    2.2841    1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    3.1790   -1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3645    4.6809   -0.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0529    1.7061    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2270    4.4686   -1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3068    0.0332    2.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  1  0  0  0  0
  2 53  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  2  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 19  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  2  0  0  0  0
 15 45  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 18 21  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 20 22  2  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283159

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
161
25
81
99
19
206
153
49
58
93
191
183
131
61
48
86
119
39
88
41
31
63
71
157
136
148
103
89
79
73
28
104
4
155
37
101
154
209
52
36
97
173
112
92
185
116
125
212
169
85
55
18
160
35
56
34
180
32
51
11
203
42
133
110
164
72
137
15
159
150
75
91
100
123
122
147
62
59
207
47
60
80
181
29
134
9
166
171
141
65
132
143
193
200
105
188
120
40
176
96
144
210
50
130
45
64
140
70
196
114
152
198
149
33
22
178
204
26
199
186
129
69
43
7
170
208
215
107
135
23
172
139
168
192
211
213
98
38
57
174
106
138
179
44
113
76
94
142
5
90
126
127
6
124
195
163
184
46
87
187
190
74
197
182
24
128
1
177
95
83
121
194
151
8
202
17
175
84
156
189
167
12
205
158
10
145
118
214
102
20
16
108
54
14
117
111
146
77
13
109
67
66
165
115
53
68
30
21
82
78
201
162
3
27

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.29
12 0.06
13 0.28
14 0.06
15 -0.29
16 0.49
17 -0.29
18 0.28
19 0.66
2 -0.65
20 -0.14
21 -0.29
22 -0.15
23 -0.15
3 -0.57
32 0.15
36 0.15
45 0.15
46 0.15
49 0.15
50 0.15
51 0.15
52 0.15
53 0.5
6 0.14
8 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 9 hydrophobe
3 2 3 19 anion
5 4 5 6 7 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00509D5700000002

> <PUBCHEM_MMFF94_ENERGY>
18.9816

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
11427363 43 17341228730753501775
12422481 6 18413101746096136274
12523318 42 18408597054929901056
12712778 12 18335410309641691784
12788726 201 18189631603844416508
12838863 1 18337943576343552791
12839892 36 18337670789563338628
14114207 22 16445569582450106043
14647877 51 17907021677304161414
14932702 115 17475850455987744766
16728300 4 18040708173852968251
19319366 153 16888944708139681437
20531524 4 18122096167555301887
229767 44 18335696096918424674
238918 7 18271534104142612086
445580 42 18336535131342606237
5085150 59 18335690603887400201
5171179 24 17984148054163600238
602551 16 18336266756480956712
9862522 239 18201442509872902014
9981440 41 18339927017968126811

> <PUBCHEM_SHAPE_MULTIPOLES>
455.72
9.79
6.07
1.85
14.23
2.58
-0.06
-2.78
-6.58
-6.6
1.57
1.28
1.11
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
869.808

> <PUBCHEM_SHAPE_VOLUME>
276.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
