248488
  -OEChem-09042104003D

 31 30  0     0  0  0  0  0  0999 V2000
    6.6021   -0.5450   -0.0015 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5739   -0.5470   -0.0732 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0169    0.5166    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2578   -0.3301    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684   -0.3653    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    0.5042   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428    0.4819    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8174   -0.3470   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285   -0.3517    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029    0.4799   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0919    0.5036   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    1.1912    0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0298    1.1430   -0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2669   -0.9544    0.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475   -1.0137   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756   -1.0232   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476   -1.0090    0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623    1.1784    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    1.1373   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500    1.1122    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5335    1.1599   -0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173   -0.9803    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889   -1.0204   -0.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547   -0.9968    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7898   -1.0123   -0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335    1.0840   -0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1338    1.1655    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0884    1.1342   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1531    1.1568    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718   -1.2141   -1.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2996   -1.1595   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 30  1  0  0  0  0
  2 11  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  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
M  END
> <PUBCHEM_COMPOUND_CID>
248488

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
10 0.23
11 0.23
2 -0.41
30 0.18
31 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0003CAA800000001

> <PUBCHEM_MMFF94_ENERGY>
2.1903

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
12091667 2 18040435486900940809
13533116 47 16443333244587433888
14123238 8 18410575084663098413
1420 363 17775852319374030415
14251718 22 18410855460133436545
14251764 46 18410572885639855843
15048467 5 8574713498565244863
17834072 33 18271524285825994781
17834076 25 18410292510174759975
187816 3 16153709816724833224
20621476 38 18341332181191831974
20621476 8 18261957345317124709
20645477 70 18338235943330971726
20767249 13 18410856559639802560
20767249 213 8358255947192512886
21130983 4 10159694707609583650
23035841 295 18343301470266039091
23402539 116 18202278113182320525
23521765 1 18341895190345678853
33684 2 18113335306344630746
42788 4 18410293613981471972
8209 1 18410292510174747012

> <PUBCHEM_SHAPE_MULTIPOLES>
234.07
18.25
0.85
0.63
0.39
0.01
0
2.83
0.45
-0.01
0
0
0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
393.941

> <PUBCHEM_SHAPE_VOLUME>
158.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$