6436850
 OpenBabel05082101313D

 32 31  0  0  0  0  0  0  0  0999 V2000
    5.5459   -0.7463   -0.2217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943   -1.2688   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687   -0.3895   -0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320   -0.6377    0.8468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773   -0.2086    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753    0.7514    0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4624    0.6370   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324    0.7512   -0.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4574    0.5544   -0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553    0.3206    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4810    0.1241    0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    0.1122   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643   -2.2546   -0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.4405   -1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9323    0.5798   -1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7689   -0.8848   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539   -0.5852    1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5017   -1.3067    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221    0.2938    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372   -1.1855    0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5894    1.4615    0.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814    1.1606    1.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9898    0.1688   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1383    1.6349   -0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719    0.7531    0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3204    0.9181   -1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0143    0.5858   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077    0.2922    1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167   -0.0225    1.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8386    1.1206   -0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9774   -0.2105   -1.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980   -1.6420   -0.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  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
M  END
>  <PUBCHEM_COMPOUND_CID>
6436850

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 -0.15
11 -0.29
12 0.42
26 0.15
27 0.15
28 0.15
29 0.15
32 0.4
6 0.14
8 -0.29
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 7 hydrophobe
3 2 3 5 hydrophobe
3 4 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
006237F20000000E

>  <PUBCHEM_MMFF94_ENERGY>
10.4528

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.389

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17131834291753363193
11132069 177 12535349029721715125
11287383 113 12324246065753670444
11401426 45 14908180854657784005
114248 4 13334736834108859902
12119455 92 15482671277523466653
124424 183 17561364010928527225
12616999 72 14996277012099258856
12815109 37 18202563981862985006
14123238 8 12973603339461655682
14251718 22 11241974784849450993
14251752 14 17459179708005591766
14943859 89 8286202747154185060
15242433 33 17458344147909272314
17802600 8 12247680469773573026
17834072 8 18335134285336844093
17834076 25 18410855464433685103
18186145 218 17604138341574543189
18342897 14 17458343039907839029
18511873 20 18261390091911805333
19489759 90 16056882412172991931
200 152 13973967593072364929
20211469 26 16989128668509045976
20279233 1 16200160919033922293
20528008 55 15554447422449264207
20621476 66 18260553286496996821
20645477 56 10881405344130866880
20645477 70 14924212782516336944
20671657 1 16734408194569167101
20724930 69 18272371954263478801
20767249 13 15769775762664069333
20767249 213 10663813083984456234
20871999 31 16154000165372880010
21119208 17 18334575758703897802
21293036 1 14345789452953543076
22485316 2 18273212036675699766
23218964 4 18412544288719363077
23402539 116 17561078099530544681
23532345 12 18411141372223126077
23559900 14 18130783512353513552
23590187 130 18113335280580270845
265663 24 14836406934213608068
26918003 58 16702302364432291823
2916195 48 7925628874066658382
351380 180 15410896257894671419
42788 4 18408323293655716521

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
11.36
1
0.93
2.2
0.1
-0.03
0.6
0.61
-0.34
0.06
0.04
0
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
441.924

>  <PUBCHEM_SHAPE_VOLUME>
152.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
