16204478
  -OEChem-04252422213D

 22 23  0     1  0  0  0  0  0999 V2000
   -0.5300    1.0231    1.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305    1.1172   -1.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2998   -2.2202    1.3158 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4196   -3.0091   -0.8285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8693    1.2807   -0.8901 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4545    0.0800    0.1416 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9073    0.9496    1.1850 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7867    2.0774    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037   -0.6991   -0.4649 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1568    1.0690   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130    0.0333    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3711   -2.1129    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0664   -0.1605   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2514    0.5716    0.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    0.6224    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284    2.3797    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488    2.9557    0.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4664   -0.6335   -1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2553   -0.9086   -1.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983    1.2861    0.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727   -0.1459    0.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546    1.7209   -0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
16204478

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.33
10 0.58
11 -0.06
12 0.91
13 -0.29
14 0.42
19 0.15
2 -0.57
22 0.4
3 -0.9
4 -0.9
5 -0.68
6 -0.59
7 0.48
8 0.05
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
3 3 4 12 anion
7 1 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00F742BE00000001

> <PUBCHEM_MMFF94_ENERGY>
30.6579

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.652

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410002226241328287
11031198 65 18410858742010898125
12138202 97 18054234494756968772
12423570 1 17686913717578758584
13380535 21 18411427194023088851
14817 1 8644845873470523746
15490181 7 18195803192116887547
16945 1 17988655089700821328
18186145 218 18201165450259481185
20559304 39 18057874750270922473
20645476 183 18116440421665476164
20645477 70 18267575824592958511
20711985 344 17688022437415781418
20820808 20 18412827992789674065
21040471 1 18267858574288687080
21524375 3 18335132146000005831
21930827 45 18053377992135973448
22112679 90 17270617762772000881
23419403 2 17251240081729985002
25 1 18340499905948317445
2748010 2 18127133189082659945
3060560 45 18411410735228648973
430814 3 17604427517443446228
7364860 26 18198334070468363427
81228 2 17545600518605557715

> <PUBCHEM_SHAPE_MULTIPOLES>
253.79
4.03
2.55
1.15
3.55
2.18
0
-3.18
-1.44
-0.51
0.09
-0.42
-0.07
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
537.327

> <PUBCHEM_SHAPE_VOLUME>
141.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$