56642949
  -OEChem-04252410593D

 33 33  0     1  0  0  0  0  0999 V2000
   -1.2138    1.2700    0.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5767   -2.2332   -0.0544 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.1809    1.5832   -0.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382   -0.0926    0.0198 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.4620   -0.9695   -0.0344 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.5746    1.2127    0.0148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4323    0.6404    0.2878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4194   -0.7566    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -1.2845    1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906   -1.9067   -0.9856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740   -0.7031   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4357    0.2687   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2796   -0.1328   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575   -0.1299   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739    1.2493    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894   -0.4762   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7292    2.4608    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085   -0.4747    2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6848   -1.7755    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -2.0137    1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4041   -2.2918   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094   -1.5832   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868   -2.7563   -0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109   -1.7851   -0.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913    0.6842   -1.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3616   -0.1113    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3664    0.0020   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0434   -1.5554   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418    2.4879   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3799    2.4405    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1075    3.3591    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0282    1.6419   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8886    1.7877    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 32  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 33  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6 13  1  0  0  0  0
  6 15  2  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
56642949

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.38
11 -0.05
12 0.33
13 0.14
14 -0.06
15 0.39
16 0.06
17 0.06
2 -0.63
24 0.15
25 0.06
3 -0.34
32 0.4
33 0.4
4 -0.49
5 0.67
6 -0.62
7 -0.51
8 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 anion
1 2 anion
1 3 anion
1 6 acceptor
1 7 acceptor
3 8 9 10 hydrophobe
5 5 6 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03604D8500000002

> <PUBCHEM_MMFF94_ENERGY>
52.6206

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18336260223924954381
10608611 8 18335700576247528124
11405975 8 18333448759385596058
11471102 20 18412262839834313524
12500047 106 18342733048550682471
12507560 40 18262243321276980867
13214271 11 18261113036361529155
13296908 3 18261677076904470843
13675066 3 18113624495161771801
14415576 193 18409168852663014660
15196674 1 18339360867715261484
15219456 202 18334580191083812610
15375358 24 18335137613424886419
15442244 35 18196656185796671944
17834072 33 18342454880899107103
18186145 218 17530957020883094434
19050596 39 18410009961783350954
200 152 18060134349233468647
20279233 1 18334582347141843707
20645477 56 18040715849111915357
20645477 70 18272371966557745174
21267235 1 18412554214214983686
21452121 103 18270672190918138072
21618674 54 18340202006927067703
21709351 56 18411131480997508556
221490 88 18337679723522406674
23402539 116 18130780153156227572
23402655 69 18412826910647657180
23559900 14 18342735200682764682
335352 9 18411418384786611422
34934 24 18412256229489339314
3545911 37 18408608058582631181
4214541 1 18411136944079896487
5104073 3 18336546113690053328
58051976 100 18412262839438908855
633830 44 18113614638132699638
69090 78 18412258416097087591
7364860 26 18342459227601163278
77779 3 18410294752216370735
8272917 22 18271529688874059695
9709674 26 18411142432726977535

> <PUBCHEM_SHAPE_MULTIPOLES>
312.32
9.66
2.07
0.81
1.72
0.26
-0.12
2.81
0.36
-0.6
0.13
0.63
-0.25
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
637.295

> <PUBCHEM_SHAPE_VOLUME>
182.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$