71356702
 OpenBabel05082101323D

 32 31  0  0  0  0  0  0  0  0999 V2000
    3.5118   -0.4005    0.5937 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.3289    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625   -0.5405    0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1528    0.2487    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    1.6085    0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8205    0.6839   -1.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631   -0.6902    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796    0.0572    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7645   -1.6052   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9368   -0.6516    0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6905    1.3899   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0991   -0.4292   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1549   -1.2806   -0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683   -1.1148    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681    0.8045   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962    0.9526    0.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130    1.3777    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1796    2.1464    0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118    2.2997    0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682   -0.1745   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408    1.0809   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    1.4398   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963   -1.2687    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -1.4045   -0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5680   -2.1187    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1475   -1.4353   -1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198   -2.2974   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940   -1.4650    1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190    2.0118   -0.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241    1.9478   -0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9665   -1.0392   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2154    0.3443   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71356702

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.56
10 -0.15
11 -0.3
12 -0.3
2 0.28
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
7 0.14
8 -0.14
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 11 hydrophobe
1 12 hydrophobe
3 2 5 6 hydrophobe
5 3 4 7 8 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0440D11E00000027

>  <PUBCHEM_MMFF94_ENERGY>
40.0813

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.473

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 8935001477603171547
12032990 46 18410014325401493467
12162725 195 18187087238984342541
12932764 1 18272653479977911221
14123238 8 17060616715687361651
14251717 144 18410011005170831642
14252887 29 17632017451583128582
14325111 11 18409449180624877305
14344429 50 18202283624026378544
15375358 24 9511458922713257277
177051 138 18409166597425304466
17802600 8 18411131429178611481
17834074 16 18334860510846722139
17834076 25 11891333149426394879
18186145 218 17918280852465584193
190213 19 17822010925788899281
1986462 14 18410294662333255013
200 152 18131344207628224783
20645477 70 18410575076173897446
212847 35 18408606954755164465
22485316 2 18272085037241444103
23048698 100 16805605888572191221
23402539 116 18272360963299646253
23559900 14 18333731359485501888
3248919 1 17676488379772021553
3286 77 18412821378381698092
42 15 18411698764103692482
522135 26 18333734628103404598
5374978 207 18410289237815999081
57812782 119 18411134736260965073
58051976 100 18201999975263700567
69090 78 18273208729429919967

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
9.22
1.4
0.88
6.51
0.17
0.19
-2.07
0.57
-0.85
-0.12
-0.61
0.19
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
451.843

>  <PUBCHEM_SHAPE_VOLUME>
152.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
