31357
  -OEChem-05082407063D

 44 43  0     0  0  0  0  0  0999 V2000
   -0.0186    0.9624    0.8627 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    1.2399   -0.1099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877    1.2056   -0.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0025   -0.6395    1.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321    1.7824    2.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653    1.3354   -0.6904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6053    1.2384   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350   -2.9584    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508    1.0076    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5864    0.9382    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167   -1.5280    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9957    1.0918   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0326    0.9864   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669   -3.9720   -0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0032    1.3791   -1.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0494    1.3286   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1287   -5.3979   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3510    0.7285   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405    2.3795   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4916    2.2805   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3859    0.6247   -1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063   -3.0941    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442   -3.1270    1.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6409   -0.0393    0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102    1.6430    1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650    1.5697    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -0.1106    0.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037   -1.3352   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722   -1.3600   -0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086    0.0511    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2151    1.7280    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2393    1.5898    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1491   -0.0654    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385   -3.7872   -1.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.8554   -1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313    0.7336   -2.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9381    2.4212   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0208    1.1996   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9812    2.3838   -1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8901    0.7210   -2.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0645    1.1391   -0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287   -5.5560    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7445   -5.6265    0.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1493   -6.1071   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 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
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31357

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 1.51
10 0.28
11 0.28
2 -0.55
3 -0.55
4 -0.55
5 -0.7
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 15 hydrophobe
1 16 hydrophobe
1 17 hydrophobe
1 5 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
00007A7D00000001

> <PUBCHEM_MMFF94_ENERGY>
1.6658

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12516196 113 9799689302891430964
12555020 224 18341626888898731260
13052359 8 18339361993192099226
13257819 37 18335432295468412518
13968360 50 18336255752463189543
167882 2 18190184494900235826
17539 30 17979634868348234870
17980427 23 12829787236113767337
18006028 8 10231757773082685132
187816 3 18202288008792810304
18915476 22 18265066751574069147
19427546 20 17976270346193876964
20388580 30 17909819943450561239
20602899 9 18342185478875096504
20645477 70 18191853536882689301
22849339 104 18195552469786505334
23598288 3 17753347648831979294
266924 1 17771914835312960161
298252 57 18114180856324521416
3060560 45 18335696135309619909
3250762 1 17623842835321768817
5104073 3 9294136142554839237
58779409 8 18266454485023668023
59025328 239 16262054880935753150
6025842 7 18265604408607307439
81539 233 18261106331880624381

> <PUBCHEM_SHAPE_MULTIPOLES>
330.22
10.83
5.14
1.25
0.66
13.56
0.28
-13.01
-6.87
-0.49
-0.54
0
-0.62
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
586.076

> <PUBCHEM_SHAPE_VOLUME>
214.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$