6249
  -OEChem-06042102323D

 43 45  0     1  0  0  0  0  0999 V2000
   -0.5402    0.6609    1.0826 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304   -2.1944   -1.8722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937    1.6026   -0.7951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959   -0.5119    0.0320 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8502   -2.0152    1.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674   -0.8786    0.0727 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -1.7828   -0.3445 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   -2.1792    0.1652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3242   -0.9926    1.0963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1535    1.4644    0.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079    0.4391   -0.3384 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6744   -2.0731    0.2212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8408   -1.8263   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9419    1.7308    1.9019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616    2.7834   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033    0.4262   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202   -1.7785    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0615   -1.4271   -0.3931 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3056    0.0677   -0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331    0.8483   -1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    0.6182    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    2.2249   -1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3202    1.9949    0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513    2.7983   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123   -1.3276    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4777    0.5810   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093   -3.0788    0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2038    0.8051    2.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3722    2.3598    2.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8769    2.2624    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3127    3.4790    0.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    2.6302   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881    3.2850   -0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -1.5698   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -1.7709   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7745    1.6146   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188   -2.0218   -0.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951   -3.1784    0.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1131    0.4121   -2.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368    0.0230    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5138    2.8506   -2.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    2.4423    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9248    3.8704   -0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  1  0  0  0  0
  3 36  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 34  1  0  0  0  0
  8 18  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6249

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
29
23
19
28
6
25
12
20
3
2
16
26
13
1
27
22
18
24
8
17
10
9
30
7
15
21
4
14
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.45
10 0.23
11 0.36
12 0.28
13 0.58
16 0.66
17 0.57
18 0.47
19 -0.14
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.65
34 0.37
36 0.5
37 0.36
38 0.36
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.57
6 -0.59
7 -0.65
8 -0.99
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
1 8 cation
1 8 donor
3 10 14 15 hydrophobe
3 3 4 16 anion
6 19 20 21 22 23 24 rings
7 1 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000186900000005

> <PUBCHEM_MMFF94_ENERGY>
65.7104

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.876

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16878798092737037922
10498660 4 18271529817986510484
10673678 19 18195519291454852525
11370993 70 18408882962349355132
11640471 11 18410860975135299146
12403260 363 18339358548417039032
12788726 201 17346888827476384865
13224815 77 18337400430109299824
13583140 156 17750244603685527195
13617811 41 18339629149339240889
14251764 38 18188771622174272653
14787075 74 18335986480090207059
14790565 3 18200884963832241265
17492 89 18412265055943434830
20715895 44 18264197011969881981
21033648 29 16950562134566321581
21623110 236 18411989065823908537
21864079 5 18336549421136701670
22149856 69 18271536355755209731
22749437 52 18335985371661278460
23227448 37 18409165554001563343
235170 7 16271379637403358844
23557571 272 17916585500135967734
23559900 14 18343299237115251274
345986 75 16737465653334232114
4340502 62 17458348554941383195
469060 322 17901971942498527121
474 4 18114464543472730410
5048184 11 18336558204266194612
526903 126 18338801237739944136
5895379 119 17844819087995952928
6034566 193 17463153553292641332
6328613 192 18188498007995054780
9981440 41 18048875492748290010

> <PUBCHEM_SHAPE_MULTIPOLES>
459.34
9.38
3.29
1.38
0.3
0.3
-0.08
3.75
0.9
-1.4
0.19
0.23
0.07
-1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
967.077

> <PUBCHEM_SHAPE_VOLUME>
260.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
