522255
 OpenBabel05082101313D

 36 35  0  0  0  0  0  0  0  0999 V2000
    3.3986   -0.1886    0.1399 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546    1.5543   -1.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2609   -2.5096    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3264   -2.0605   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090   -1.3514    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967   -1.0376   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9502   -0.6074    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260   -0.5432   -1.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862    0.5553    0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865    0.4148   -0.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6614    1.2399   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4253    0.6116    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6338    2.5480   -0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405    1.3745    1.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826   -3.2312   -0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6785   -3.0391    1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8990   -1.6441   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2009   -2.9389   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192   -0.6533    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128   -1.7733    1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014   -0.1548    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2781   -1.4862    0.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849   -0.2050   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791   -1.3169   -0.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342   -1.3820   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0409   -0.0273   -2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9515    1.2713    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2424    0.1748    1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4441    0.6296   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8936    1.2838    0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2032   -0.0721    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3739    2.9843   -1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    3.2024   -0.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0548    2.0607    1.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3802    0.6876    2.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6145    1.9526    2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  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 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
522255

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.66
11 -0.29
12 0.28
13 -0.3
2 -0.57
29 0.15
32 0.15
33 0.15
8 0.06
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 13 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0007F80F00000029

>  <PUBCHEM_MMFF94_ENERGY>
6.7016

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 15195285313633074137
11725454 13 18059564793646836975
12006461 19 9583218528121035391
122479 349 18334303067273196951
12596602 18 16732990868077804305
12633257 1 16950279611311654683
13103583 49 16225767397893592857
14123255 352 18342735225888033609
14123255 52 18335988571575275535
14178000 22 18413385453891253911
14251710 61 8070024471782315971
14251732 17 18341325609263465602
14251764 30 13335014933420923800
14251764 38 18127398158701090297
14957384 54 18200581622870506488
15531645 54 18338240345540445038
15537594 2 11455893585564788997
17834072 32 18335713749265880509
18186145 218 18127714676431662775
18915474 69 11455894650072872228
19107657 162 11386356084524535282
193927 3 8574422149922801437
19782 4 18342175553252972435
20388580 30 11311759684052751643
20621476 21 11530759254605842016
20645477 56 18130518534077544363
20871999 31 12463575041507680195
21054139 6 11743842465396912900
212916 134 18335693953513479147
21713013 43 10519993646744777563
235170 7 16056882399378248093
23590187 39 11602809194869045088
328317 168 17704349978839913657
341906 21 18410574028196232184
43658 37 18271243820789071327
5352402 22 13334736812491787393

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
10.27
2.59
1.39
2.08
0.26
0.18
-8.93
1.71
2.24
-0.02
-1.35
-0.33
1.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
506.896

>  <PUBCHEM_SHAPE_VOLUME>
175.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
