5364532
 OpenBabel05082101313D

 27 26  0  0  0  0  0  0  0  0999 V2000
    2.6295    1.1032    0.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9453   -0.7497   -0.8507 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204    0.2028   -0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0074   -0.6916    0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298    1.4023   -0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024   -1.8951    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5161    1.0147    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927   -1.5013   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8927   -0.3850    0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691   -0.0686   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469    1.5684    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2687    0.5897   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567   -0.3952   -1.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459   -0.1055    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756   -1.1004    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570    2.0606    0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2316    1.9837   -1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569   -2.5529    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5422   -2.4806   -0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1556    1.9020    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9882    0.2967   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4824    0.5790    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8167   -2.1915   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4197    0.3140    1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6938    0.8419    0.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1098    2.5094    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0391    1.7519   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  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 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 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  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
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364532

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.71
11 0.28
2 -0.57
23 0.15
24 0.15
6 0.14
8 -0.29
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_CONFORMER_ID>
0051DB3400000022

>  <PUBCHEM_MMFF94_ENERGY>
11.1427

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18411697677529616591
10608611 8 18340205305720179960
122479 349 18334859432898971371
12932764 1 18338248153590548458
13764800 53 18260275156956223417
14123255 52 18336540526222696861
14252887 29 9511163162596095383
14325111 11 18410572898561830407
14390081 3 18408882940710767399
15501527 16 18338520841164281424
15775835 57 18333447642583432937
170605 34 18336826382081802195
1741750 31 18411134761877963658
177051 138 9439404631362722696
17834072 32 18264772232476309532
18186145 218 18341892944315250925
20211469 26 10809342239507544721
20281475 54 9655283878579703867
20645477 56 18408606993256655504
20653085 51 18343303652109483919
20671657 1 18192145997647823563
20767249 442 18259701190111117613
20828058 19 8790880792069338621
21028194 46 18261676965520118687
21524375 3 18262235513185107947
22485316 2 8358247142942072761
22959321 54 18341050731409632921
23402655 69 17917993871193275821
23403322 49 10087652493601772257
23500284 214 18408042922538368193
23557571 272 18198916987582403782
25 1 18342456998022480779
305870 269 18186511120941020218
3248919 1 16805603728425473306
328317 168 18408594881939556325

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
7.59
1.87
0.78
0.65
0.2
-0.04
-5.32
-0.04
0.03
0.1
-0.02
0.03
0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
396.04

>  <PUBCHEM_SHAPE_VOLUME>
135.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
