57090934
 OpenBabel05082101323D

 35 34  0  0  1  0  0  0  0  0999 V2000
    0.7918    0.2558   -0.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    2.5613   -0.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    1.2594    0.2409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7970   -0.0528   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031    0.0118    0.1794 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5508   -1.3770   -0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3228   -0.0891   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034    1.4653   -0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337   -2.4095   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254    1.2627    1.7663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    1.1073   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8903   -1.4082   -0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6349   -2.5870    0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8021    2.1025   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874   -0.9140    0.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462   -0.1831   -1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7855    0.0478    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2713   -1.6992    0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957   -1.3283   -1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7635    0.7341   -0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6221    0.0466    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780   -3.3721   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656   -2.1274   -1.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1241    1.2220    2.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6397    2.1763    2.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    0.4166    2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0116    1.3345   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    2.0324    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0166    0.8069    0.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4946   -2.2501   -0.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9805   -1.4127   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6420   -1.5670   -1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540   -1.6538    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2608   -3.0485    1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2146   -3.2545    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  6  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  1  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
57090934

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.06
5 0.28
8 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 12 hydrophobe
1 13 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0367237600000049

>  <PUBCHEM_MMFF94_ENERGY>
25.7129

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 16893411478485934715
12716301 132 16542690964491430401
14251711 518 17252592274673272147
14251717 144 18336822091246014807
14787075 74 17485633068469455448
15207287 21 17676761063014124016
15375462 189 18202284749239231931
15757776 16 18335977605975330990
16945 1 18337679723015906981
20201158 50 18334574680941659899
20645477 70 18263916804340716183
22445834 79 18124888853974791851
22713034 7 18265070053791950795
23500284 5 18200595791925605939
23552423 10 18191030006008551436
2871803 45 18409726244612347911
449060 23 18130235843345280630
581208 293 18410570703928396774
8199 65 18337105765056226223

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.02
2.82
1.03
3.42
0.85
0.45
1.73
-1.03
-1.06
0.16
0.3
-0.13
-0.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
475.031

>  <PUBCHEM_SHAPE_VOLUME>
162

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
