21002786
  -OEChem-05052413493D

 38 40  0     0  0  0  0  0  0999 V2000
   -1.3550    3.3711    0.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300   -1.2662    1.4644 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255   -2.6798    0.2737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257   -1.7655   -1.0416 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7266   -1.7694    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866   -1.4197    0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3639   -0.2894    0.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   -0.7980    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4601   -0.5202   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2763   -0.6178    2.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    1.0171    0.5169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7109    2.1049    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1630    0.5867   -1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -0.8958   -1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    0.2013    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982    1.8891   -0.8061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887   -2.7775   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    0.0054   -2.0875 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8644    1.1026   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779    1.0046   -1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2288    3.5165    1.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440   -2.7529    0.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3582   -1.9404    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132    0.2691    2.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5818   -1.3074    3.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589   -0.3339    2.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078    1.1715    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179    0.4450   -1.8185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   -1.6701   -1.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837    0.2893    1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    2.7290   -1.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882   -3.7782   -0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7120   -0.0707   -3.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5026    1.8811    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1710    1.7066   -2.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0996    4.5884    1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922    3.1621    0.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    3.0472    2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  2  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21002786

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
15
29
44
36
13
27
10
45
35
33
30
41
21
37
14
28
22
38
42
5
6
40
11
4
43
12
23
26
34
3
17
31
20
16
2
25
32
18
7
24
9
39
8
19
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.37
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.47
18 -0.15
19 -0.15
2 -0.84
20 -0.15
21 0.28
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.62
5 0.51
6 0.41
8 -0.14
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
3 2 3 6 cation
3 3 4 17 cation
6 3 4 6 7 9 17 rings
6 7 9 11 12 13 16 rings
6 8 14 15 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
01407A220000000F

> <PUBCHEM_MMFF94_ENERGY>
91.9327

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.619

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18412824694048828741
11578080 2 11959149845217090899
11582403 64 12254112698748532739
11640471 11 17894628128306241910
11725454 13 12830581109047164647
12156800 1 16017121949841038748
12173636 292 18339636725143800781
12788726 201 18271527507342019765
128993 33 17973470727100720748
13009979 54 18045474474812204698
13965767 371 16246846921299336344
14123250 116 18337969899718016508
14787075 74 17677342743852881211
14790565 3 18269836416005056857
15475509 8 18059869372122980231
15848702 105 18113615690299492923
16945 1 18115028622659990471
17134986 127 17834678197283802141
17357990 137 17829329081846733042
17492 54 17475793633559550252
18981168 100 17097243612951906130
192875 21 17750504251780623708
19765921 60 17676478454208076331
20465049 17 17120323246355237877
20510252 161 17751660967967285578
20715895 44 17393576131517724741
20905425 154 17761750150808757737
21524375 3 17971484991662235370
22149856 69 17263827107159131509
23352939 185 17983026840345138875
23419403 2 16888947998142756531
23557571 272 18272365408200569650
23559900 14 18271233955465496362
2748010 2 17325193530351291931
3797600 57 17823156565465837089
394222 165 17605546653009049657
4340502 62 16660649510483523617
469060 322 17169859861659526657
474 4 17313099739827130950
526903 126 18334861657597546380
6992083 37 17468453942351805546
9981440 41 17969783180292247152

> <PUBCHEM_SHAPE_MULTIPOLES>
411.36
5.79
3.41
1.86
3.6
1.7
0.5
1.05
-3.12
-2.46
0.78
0.88
-0.14
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
896.554

> <PUBCHEM_SHAPE_VOLUME>
222.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$