131751506
  -OEChem-09042105473D

 45 44  0     1  0  0  0  0  0999 V2000
    1.5200    4.0089   -0.1666 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8909   -3.2971    0.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2931   -0.8700    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7088    0.4276   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6322   -1.2066   -0.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3503    0.7468    0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2505   -2.5091    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7420    2.0555   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5456   -2.8844   -0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812    2.3301    0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    2.4671   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827    2.7510    0.3405 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0189    1.6929   -0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893    0.8292   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3375   -2.0355   -0.1459 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3513   -0.9307    0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7035   -0.1875   -0.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6705   -1.7513    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8130   -1.6368   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5880   -1.6938    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4321   -0.7733    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5925    0.3394   -1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4033    1.2557    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3382   -0.3839   -0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4883   -1.2832   -1.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617    0.8034    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6577   -0.0803    0.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4419   -2.4210    1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5318   -3.3273    0.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019    2.8904    0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989    2.0267   -1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3813   -3.0213   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9423   -3.8198   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3024   -2.1052   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3146    2.4261    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521    2.3831   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428    2.8291    1.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    4.2142    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4537   -2.1494   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506   -0.7497    1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8719   -0.3476   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7076   -1.6492    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0014   -3.4556   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7463   -1.4386    0.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8391   -1.7371   -1.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 38  1  0  0  0  0
  2 15  1  0  0  0  0
  2 43  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  2  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  3  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  2  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 42  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751506

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
196
148
76
124
214
203
213
8
40
48
20
183
92
197
207
21
95
68
65
24
200
106
150
91
137
172
85
117
216
87
27
204
103
66
169
126
157
35
194
182
125
193
199
53
192
176
16
86
81
156
19
31
57
217
166
186
70
80
96
161
155
110
187
115
34
221
94
113
84
29
149
121
185
10
212
46
18
82
107
180
108
14
50
174
30
130
147
133
181
132
104
220
167
61
151
38
45
78
58
73
163
6
195
184
116
119
134
75
141
211
41
109
43
158
210
122
159
131
51
190
33
1
205
209
101
128
168
165
4
171
59
23
54
12
11
55
146
25
198
129
79
37
208
218
105
32
153
160
112
71
62
135
2
138
15
49
144
74
127
67
173
88
215
90
56
26
13
188
102
28
139
9
69
64
175
189
89
5
52
219
222
162
60
145
17
22
114
143
202
201
39
120
140
152
44
7
100
47
36
42
118
123
97
136
83
99
170
142
93
98
178
191
164
177
206
63
77
179
72
154
111

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
10 -0.29
11 -0.29
12 0.62
13 -0.2
14 -0.06
15 0.56
16 -0.29
17 -0.09
18 -0.29
19 -0.3
2 -0.68
35 0.15
36 0.15
38 0.4
40 0.15
41 0.15
42 0.15
43 0.4
44 0.15
45 0.15
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 19 hydrophobe
1 2 acceptor
1 2 donor
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
07DA5E5200000003

> <PUBCHEM_MMFF94_ENERGY>
4.6527

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18267019652510114375
11463208 1 17769384820925897862
13533116 47 18199190779691134777
13955234 65 18056196023470195489
14344974 204 18124031231360466630
14671636 106 18413109442793133478
14919807 6 17895174599683595791
15019793 15 17907579478067035567
15510800 12 18187087303635621691
15519825 34 15123212391505688463
17492 89 18411136965808849985
19438510 23 11095881566601703477
20165401 70 18270397343176497175
20526848 3 9223231845201858927
20843269 155 18264486187843884554
270888 7 9151173147278396533
2838139 119 8430012258323646568
406291 66 18341612646603288775
439807 62 18335423482844165919
5104073 3 17846504742480339449
5718773 13 18410573998574598647
59682541 35 18200580429645103810
7062679 13 18409449154760316345
7970288 3 18410854335036991619
96874 4 18334292024717353602

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
24.42
4.65
0.73
17.41
1.34
0.01
-36.01
0.81
-0.11
-0.14
-0.02
-0.03
-0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
712.346

> <PUBCHEM_SHAPE_VOLUME>
234.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$