6429282
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
   -3.7573   -1.3293    0.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129   -0.9316   -0.6818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5562   -0.0437   -0.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915   -0.5307    0.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -0.1691    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679    0.9009    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4053    1.2827    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5102    0.3518   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771    0.7443   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434   -0.2754   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -1.9808   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639   -0.8576   -1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3410    1.0042   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460   -0.3821   -1.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856   -1.2624    0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7133   -0.6526    1.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271   -1.2171    0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7099    0.3208    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2449    0.3165    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    1.6818    0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277    2.3427   -0.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -0.7080    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616    1.7767   -0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7307   -0.0003   -0.8301 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  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  0  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  0  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
M  END
>  <PUBCHEM_COMPOUND_CID>
6429282

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 0.5
20 0.15
21 0.15
22 0.15
23 0.15
24 0.06
4 0.14
6 -0.29
7 -0.15
8 -0.15
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
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>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00621A620000001B

>  <PUBCHEM_MMFF94_ENERGY>
11.9318

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.251

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16950286182859615308
11987891 27 17385719192865047722
12032990 46 18343024380366294820
12932764 1 15266765621000819104
13922767 16 11458429054819553326
14252887 29 17489315178444665022
14390081 3 8502658104104252549
177051 138 18260827043364280802
17834072 33 15051152584668389693
18186145 218 12757155657897669244
18342897 14 10663818581168035754
190213 19 18202846530491998372
20201158 50 18410295800378489899
20281407 28 18343023263611552793
20645477 70 17059209216065180260
20724930 31 18411702114304666979
20828058 21 10735869595215930376
20828058 44 18342738498589634171
20871998 22 18131079190254230996
20871999 31 17603578639296769551
21079973 296 18409166653328503282
21119208 17 15140959551942564731
21293036 1 18186804681559692252
22485316 2 18411697656128594215
23402539 116 16515677823607002972
23557571 272 18268154162628666348
25610 137 17988925561409312616
265663 24 16877659059131213098
305870 269 10951782854142038637
449060 50 16773508945445280192

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
8.18
1.19
0.79
0.39
0.01
0.01
-2.24
-0.28
0.53
-0.02
-0.42
-0.06
0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
370.324

>  <PUBCHEM_SHAPE_VOLUME>
124.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
