6435838
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -2.8742   -1.7511   -0.4863 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -0.3484    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126    0.4730   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    0.5119   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009   -0.3871    0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3859    0.0062    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908    1.3999   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125   -0.3081   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4110    1.4648   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956   -1.0611    0.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4623   -0.7872    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3790   -1.1817   -0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    1.2863    0.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0616    0.9171   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698    0.9673   -1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798    1.3293    0.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0976   -1.4390    0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322    1.7489   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4944    2.0773    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134   -1.1138   -0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7840    0.3268   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247   -0.7543    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221    1.1636    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7341    2.4963   -0.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8587    0.8471   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057   -1.1636    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  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
M  END
>  <PUBCHEM_COMPOUND_CID>
6435838

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.5
17 0.15
26 0.06
3 0.14
5 -0.29
6 -0.12
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 8 hydrophobe
1 9 hydrophobe
4 2 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
006233FE0000003C

>  <PUBCHEM_MMFF94_ENERGY>
12.6613

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18259700090552426572
10680689 15 18410583894052544258
12932764 1 17704064127460495810
14325111 11 18409449189536500306
14897335 6 18335980853112745651
18186145 218 15791737421087057612
1986462 14 18411421709027910262
20279233 1 17846222133235856694
20645477 56 18410859815383645257
20645477 70 16916509121551470886
21061003 4 17060061496643503067
22485316 2 18412261719043041090
23380061 127 18410290332837382990
23402539 116 18271799095662555589
3248919 1 17240770605203619466
573450 72 18261661606938634242
58051976 100 18408324376061458334
6333449 129 18412824677343712909

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
8.13
1.45
0.65
8.67
0.1
-0.01
-0.32
0.48
-1.88
0.12
-0.07
0.04
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
365.56

>  <PUBCHEM_SHAPE_VOLUME>
127.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
