112492
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
    3.8303    0.4396    0.9097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0554   -0.2960   -0.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1405    1.1425   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493   -1.2885    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7839    1.7583    0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431   -0.8802    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187   -0.7064   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678   -0.3105    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295   -0.1367   -0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259    0.2779   -0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0759   -0.6580   -0.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638   -0.2918   -1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476    1.7538   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637    1.1753    0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454   -2.2881   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9196   -1.3697    1.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249    2.8419    0.3415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704    1.4455    1.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755    1.6387   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.7551    1.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2081   -0.8613   -1.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659   -0.1550    1.1437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1132   -0.2956   -1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661    1.2279   -0.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366   -0.4881   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454    0.7086    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  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  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  3  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  3  0  0  0
  8 22  1  0  0  0  0
  9 10  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
M  END
>  <PUBCHEM_COMPOUND_CID>
112492

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 0.42
20 0.15
21 0.15
22 0.15
23 0.15
26 0.4
4 0.14
6 -0.29
7 -0.15
8 -0.15
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001B76C0000003D

>  <PUBCHEM_MMFF94_ENERGY>
12.3755

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.387

>  <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18261396680106885460
12932764 1 17917716807343299958
14123255 52 18051698737618524137
14123260 362 17823439200094371084
14144814 61 17458063780986534014
14325111 11 18410014312421808470
14390081 3 18411984637168975767
14897335 6 18261670376903253459
15775835 57 18041562434178683373
18186145 218 17346609577366358486
18342897 55 15841831161952584198
20645477 56 18413395319414658829
20653085 51 18054804883662227451
20828058 34 18335706001054811301
21293036 1 16917345948077943398
22485316 2 9871754572441455486
23402539 116 18410847802824368383
23557571 272 18201174233578157287
305870 269 17895753972257508779
3248919 1 17894919541848188686
42627469 27 17603868883794929522
6333449 129 18413671309691765253
75552 356 18334017206913051709

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
6.82
1.4
0.87
4.86
0.36
0.01
1.51
-0.25
-1.32
0.17
0.29
-0.02
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
366.854

>  <PUBCHEM_SHAPE_VOLUME>
125.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
