20836219
 OpenBabel05082101323D

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.4017   -0.9715    0.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840    1.1472    0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9706    1.1070   -0.8733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7384    0.1292    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6891   -0.5235    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984    0.6538    0.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561    0.3005   -0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531    0.7299    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7190   -0.8149   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163   -0.0681    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9639   -1.1643   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    0.0261   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410   -0.5514    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0436   -0.5990   -0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866    0.9663   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101   -1.4011    1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3400    0.1597    1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017    1.0176    1.9377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022    0.9195   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603    0.4836   -1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9318    1.1218    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8485   -1.4114    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479   -1.4847   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371   -1.8211   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2811   -1.4474   -1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8011   -1.3538   -0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4317   -1.5268   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1535   -0.6496    1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0789    0.1135    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  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 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20836219

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.66
12 0.45
13 0.06
18 0.15
2 -0.57
21 0.15
3 -0.57
4 0.14
5 0.28
6 -0.29
7 0.14
8 -0.29
9 0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 9 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
013DEF7B00000022

>  <PUBCHEM_MMFF94_ENERGY>
12.6749

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 14836121040332747777
11089746 13 17530959198674171528
11287383 113 16415473870169941802
11401426 45 18411698777151929896
114248 4 16988560208175913354
11471102 20 18259707796256122084
12119455 92 17385441016296821259
124424 183 17748831812552612808
12500047 106 14851607700132952921
13675066 3 15213310728491019040
14123238 8 17203607086072049932
1420 363 14549022087304986548
14251718 22 17489867154782914672
14252887 29 12031794660289343668
15242439 84 16660365870215476610
17834072 33 18271805756486619693
17834072 8 17385446497097031930
200 152 18272650151752803203
20300324 65 18202004313512822753
20432913 95 12463571781347713413
20621476 21 15913059767009293117
20645477 70 18188493471586456546
20724930 31 14189573044128669665
20871999 31 18272923909306344181
21054139 6 18271515476948934398
22485316 2 13039186979007566173
23402539 116 18272087171539600785
23402655 69 18338796711308728573
23557571 272 16343710872392414137
23590187 135 16558744650695975551
265663 24 18342738507190280622
42788 4 12757154575713506114
53428517 29 12685091497160603319

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
12.08
1.11
0.97
0.88
0.08
0.01
1.24
2.65
-0.6
0.08
-0.34
-0.04
-0.91

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.225

>  <PUBCHEM_SHAPE_VOLUME>
154.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
