5283348
 OpenBabel05082101313D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -2.6542   -1.8672    0.4919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178    1.6100    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445    1.3107   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9169    0.4993    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649    0.0250   -0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    0.2052    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134   -0.5485   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415   -0.2393    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8737    0.2331    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0606   -0.0655   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3511   -1.1629   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    1.7633    1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615    2.5555    0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9912    2.1424   -1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5368    1.2798   -1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -0.3744    1.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021    0.9241    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5172   -0.1646   -1.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0433    0.1098   -0.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635    0.3329   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3673   -0.3483   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214   -1.6230   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746   -0.4036    1.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527    0.0033    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    1.3092    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3246   -1.1269   -0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8335    0.1927   -1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9333    0.5159   -0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931   -1.4235   -1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  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
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283348

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
11 0.45
20 0.15
23 0.15
29 0.06
4 0.14
5 0.06
6 -0.29
7 0.14
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 10 hydrophobe
5 2 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
00509E1400000063

>  <PUBCHEM_MMFF94_ENERGY>
15.3195

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18200579372276053207
124424 183 11530478947981041342
12932764 1 18259982639481717624
13024252 1 15213306309555357161
13675066 3 8142086468557439196
14123260 362 17095815351578796868
15775835 57 17603860057721467341
1986462 14 18413394224424793340
20281475 54 12535624969197796180
20645464 45 12252184039341148201
20645476 183 18040424487094453191
20645477 56 18334857156503540197
20871999 31 18337658751197074701
21061003 4 17060057085722535553
22959321 105 18335702758391341508
23402539 116 8142075447782400641
23557571 272 18201727206512843620
528716 315 18410855468733927166
53428517 46 18410293622645305258
59345606 45 18334582381828285468

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
8.05
1.43
1.03
10.7
0.14
0.01
0.68
2.53
-1.68
-0.12
-0.31
-0.1
0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
402.927

>  <PUBCHEM_SHAPE_VOLUME>
139.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
