57167077
  -OEChem-04242422003D

 32 32  0     0  0  0  0  0  0999 V2000
   -1.8269   -0.6168   -0.4116 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0074    0.7261    1.4632 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9996    1.9418   -0.0438 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816    0.9479   -0.5233 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845   -0.3232    0.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563   -0.4438   -1.8246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014   -1.7879    0.1110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6641   -0.3738   -0.6966 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179   -2.0596    0.5739 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5361    0.9384   -1.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604    2.0409   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445   -0.8932    0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370    2.2446    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7427   -1.2219   -0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601   -2.2894    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5266   -2.9451    1.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793    3.3110    1.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7109    0.8040    0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8737    0.7758   -2.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4803    1.2202   -1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2384    2.9738   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231    1.7737   -0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8804    2.5332    0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450    1.3151    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5689   -0.9416   -1.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759   -3.1923    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128   -2.3550    2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795   -3.5579    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424   -3.5927    2.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376    3.0313    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807    4.2741    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    3.4427    2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  CHG  1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
57167077

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
16
15
32
12
34
23
36
35
20
33
29
27
22
37
31
28
9
38
2
25
19
39
11
41
21
18
17
26
5
24
30
40
10
6
7
8
14
13
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 1.38
10 0.51
12 0.9
14 0.2
15 0.2
16 0.51
18 1.13
2 -0.34
25 0.15
26 0.15
3 -0.34
4 -0.34
5 -0.28
6 -0.65
7 -0.65
8 -0.76
9 -0.76

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 17 hydrophobe
1 6 acceptor
1 7 acceptor
3 8 9 12 cation
5 8 9 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03684CE500000003

> <PUBCHEM_MMFF94_ENERGY>
9.1822

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.387

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17329714223784781654
13132413 78 18194403290919489004
14178342 30 18262797513871486261
15490181 8 18046067322390948030
15852999 172 17827334872744117790
16945 1 18188494545027210335
17357990 137 17630348349465306273
18410436 195 18194680359190941662
18981168 100 18260537927260962021
20559304 39 18264774255210032055
20671657 1 18342740701902894097
21524375 3 18197218272567259204
23419403 2 14645201742306705614
2748010 2 18188220912671331607
2803657 2 17912664409616737656
305870 269 18338227288623340316
474 4 18269825557825968728
495365 180 18115014230683290309
568465 68 17679047931415265754
57003041 12 18197228155170891633
7364860 26 18341892974401030068
74978 22 18411699842425430911
7832392 63 18270401568600577806
81228 2 17322969196737588930
84936 182 18341897419782300512
9981440 41 17696739331620879376

> <PUBCHEM_SHAPE_MULTIPOLES>
324.89
5.17
3.57
1.38
2.82
0.27
-0.01
-3.14
0.14
-2.71
1.63
-0.25
-0.13
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
643.269

> <PUBCHEM_SHAPE_VOLUME>
196.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$