248488
 OpenBabel05082101313D

 31 30  0  0  0  0  0  0  0  0999 V2000
    4.5090   -1.1951   -1.3548 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9655   -1.8897    0.4268 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    1.8200   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3176    1.4730    0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9659    0.6677   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350    0.2315    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547    1.0267   -0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -0.1260    0.9241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716   -0.1194   -0.8306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0239   -1.3624    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710   -0.5264    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4039    2.7224    0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2922    2.0525   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988    2.3315    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.3201    1.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533   -0.2312   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1807    0.4302    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659    0.4126   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -0.6407    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7171    1.9047   -0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0099    1.3100   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9876    0.7305    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357   -0.3050    1.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8141   -0.9794   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1188    0.2021   -1.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9253   -1.5490    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3791   -2.2426    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2541    0.3183    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517   -0.8764    1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3083   -0.1307   -1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8841   -1.2254   -0.2898 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>
0003CAA800000015

>  <PUBCHEM_MMFF94_ENERGY>
4.8701

>  <PUBCHEM_FEATURE_SELFOVERLAP>
0

>  <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 15646775591318866847
11543360 7 16153431636087934062
12006461 19 18336826489413546387
12032990 46 18410290306883066849
122479 349 10519693514604154032
14123255 352 8862650296844373670
1420 369 18341613745813911235
14251710 61 18410855460212668299
14252887 29 17989479715475056738
14455015 7 18131355180869070902
15501527 24 17895207597305361534
177051 138 18334289907456231833
193927 3 18342742909526367406
19782 4 8862940563286498470
20281475 54 18334295323209655552
20388580 30 18114186366677774396
20432913 95 17561073696677207630
20605781 2 9151177554146937827
20621476 21 18130520647407319382
20621476 51 17557414685616852455
20645477 70 18270661160840436437
20671657 53 18260265222797594524
20724930 31 18410008853660657152
20767249 442 8574710196025310844
20767249 462 9727632821291684754
20871999 31 16950284005316373477
21354914 76 18339641256318336963
22765269 38 11530770352859265910
22926399 37 11530476723362120455
23016692 55 18336275591033064103
23382010 3 15502383330813792864
23402655 69 12035439537072050371
23403322 49 18261386711382432787
23590187 135 18334570240040369570
23590187 173 8214145144573814862
328317 168 11458430158262138286
53428517 29 14261345847338004008
5352402 22 17846786195417307902
548570 60 9295286140357010274
59345606 38 8646764495528079467
7062679 13 18333446551757270227
94968 8 18335419084449443258

>  <PUBCHEM_SHAPE_MULTIPOLES>
234.07
10.95
1.96
1.11
2.21
0.04
-0.19
8.94
-0.37
0.41
0.05
-0.65
0.17
1.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
396.28

>  <PUBCHEM_SHAPE_VOLUME>
157.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
