6518
  -OEChem-04262422113D

 29 28  0     0  0  0  0  0  0999 V2000
   -2.3602   -0.6750   -0.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569    0.7105   -0.1455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6888   -2.3498    0.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794    2.3564    0.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685   -0.9733   -2.1536 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2776    0.8880   -2.1511 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9522   -3.2421    2.1635 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9727    3.2433    2.1500 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.5389   -1.2962   -0.3500 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    1.3609   -0.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3362   -4.5181    0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975    4.5334    0.3607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4960   -1.0131   -0.9438 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4929    1.0162   -0.9452 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0238   -3.4761    0.9564 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0142    3.4839    0.9429 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0107   -0.0060   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071   -0.3639   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    0.3232   -0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3434   -1.1968    0.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3685    1.1945    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9349   -1.2244   -1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210    0.4913   -1.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -0.5571   -1.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406    1.1423   -1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1867   -0.9125    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212   -1.4216    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277    0.9224    1.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853    1.4058    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
M  CHG  8   5  -1   6  -1   7  -1   8  -1  13   1  14   1  15   1  16   1
M  END
> <PUBCHEM_COMPOUND_CID>
6518

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
5
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.27
10 -0.52
11 -0.52
12 -0.52
13 1.03
14 1.03
15 1.03
16 1.03
18 0.28
19 0.28
2 -0.27
20 0.28
21 0.28
3 -0.27
4 -0.27
5 -0.52
6 -0.52
7 -0.52
8 -0.52
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor

> <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>
0000197600000001

> <PUBCHEM_MMFF94_ENERGY>
66.1653

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.886

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 70 17472146076485187388
12293681 160 18340486771959620216
12788726 201 18341621455549375792
13149001 5 17834395996330784076
133893 2 17387422242177582730
14943834 7 18122344575367380996
187816 3 18338802341773327700
20600515 1 18053077799824247240
20671657 1 17761507893521402408
23402539 116 18271529788048580724
23419403 2 17472717182834600881
23558518 356 18266758899784411436
266924 1 18266740181863274151
283562 15 18412268341466250424
298252 57 16878777356624227476
394222 165 17458613554022697576
81228 2 18127998440663190184

> <PUBCHEM_SHAPE_MULTIPOLES>
341.81
5.37
5.33
1.72
0.02
0.08
-0.01
0
3.53
-0.03
-3.52
0
-0.04
-2.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
668.2

> <PUBCHEM_SHAPE_VOLUME>
203.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$