71587638
  -OEChem-09042108553D

 31 30  0     0  0  0  0  0  0999 V2000
   -2.2732    0.0245   -0.2531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9793    1.1635    0.8094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4892   -2.1997    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2622   -1.2702   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4773   -1.0968    0.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659   -1.7571    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409   -1.7131   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810   -0.0643   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624    1.3958    0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    1.1238   -0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4695    1.1065    1.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984    1.0933   -0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7703    2.1937   -1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737   -3.0771    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6530   -2.5031   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9146   -2.0870   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4900   -1.1426    0.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993   -1.4713    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446   -0.7947    1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246   -1.4626    1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -2.0177   -1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -0.1716   -2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8357    2.4561    0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225    0.8476    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702    1.9381   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270    0.0486    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2131    1.6999    0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5502    1.3573    2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7354    2.5147   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4286    3.0472   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9282    1.8481   -2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  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
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71587638

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.29
12 0.66
13 0.06
2 -0.57
20 0.15
21 0.15
22 0.15
25 0.15
3 0.14
4 0.28
5 0.28
6 -0.29
7 -0.29
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 11 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0444573600000001

> <PUBCHEM_MMFF94_ENERGY>
5.6001

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 11023838240545521451
11615756 56 18198901603188903912
11715629 250 18342460365113648463
14123255 352 18341323500725043808
14251732 17 18272923921990688752
14957384 54 17531789312504754980
1798214 55 18411704261709427505
18186145 218 18270690770102095742
19782 4 18131061675831129160
20605781 55 18410854326531485711
20671657 1 18195810669781920491
20767249 271 18409451392527721062
21427221 339 17750492036898883088
21524375 3 18335989649396308567
22182937 141 18342750623699036083
23557571 272 18196957645151274743
23590187 86 18127688451192697896
3524813 1 18057322992627890784
43658 37 18192138318588897589
8050 44 18413388739255729527

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.92
2.62
1.14
1.38
0.26
0
-5.37
-1.88
-1.31
0.11
0.72
-0.31
1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
475.802

> <PUBCHEM_SHAPE_VOLUME>
159.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$