129655794
  -OEChem-10111915093D

 26 27  0     0  0  0  0  0  0999 V2000
    0.5027    3.6332   -1.0969 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5024   -3.6334   -1.0967 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5036   -3.6324    1.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5035    3.6325    1.0983 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1553   -1.7512   -0.0003 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.1549    1.7516   -0.0003 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.7853   -0.3512   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7851    0.3517   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6125   -3.0415    0.0005 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6125    3.0412    0.0005 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.8882   -0.5254   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.8881    0.5258   -0.0003 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1628    0.6886   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1627   -0.6888   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8717   -1.6388   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8716    1.6386   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127   -1.0755   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    1.0753   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275   -0.1180   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5276    0.1178   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2075   -1.2366   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074    1.2364   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723   -2.1318   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7723    2.1316   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    1.9978   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855   -1.9979   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 17 19  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  2  0  0  0  0
 18 24  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
M  CHG  8   1  -1   2  -1   5  -1   6  -1   9   1  10   1  11   1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
129655794

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.52
10 0.91
11 0.91
12 0.91
15 0.13
16 0.13
17 -0.15
18 -0.15
19 0.13
2 -0.52
20 0.13
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 -0.52
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 anion
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 acceptor
6 13 14 15 18 20 21 rings
6 13 14 16 17 19 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
07BA63F200000001

> <PUBCHEM_MMFF94_ENERGY>
84.6522

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.408

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17837513868105386435
10693767 8 18057585600225253551
10906281 52 18199769032169757468
10967382 1 18410856538291768006
1100329 8 18338797921924809009
11578080 2 16770415074059101563
11680986 33 18124030388897042808
12403259 226 18337387240581394117
12507560 14 18413388726339179206
12553582 1 18410002252654846582
12788726 201 18270126691300392768
13140716 1 18266458711176249762
14022347 108 18335146367143449946
14178342 30 17979056508204863672
14223421 5 17762058043997079858
14790565 3 18338244769003715124
15042514 8 18409446964791667450
15196674 1 18410573950791712773
15442244 35 18267020737732866054
16945 1 18122625221415403526
193761 8 17978228588427608070
19591789 44 18337951190634188055
20028762 73 18201437047455580967
20510252 161 18197775510330481424
20511035 2 17986106546480990804
20600515 1 18342183249834873684
20671657 1 18264213693338146405
20739085 24 18192458310321038025
20905425 154 17765153873599066559
21029758 11 18341890792310165552
21029758 27 18261401052225648884
21267235 1 18410865351496061642
21421861 104 17540259744079172553
21501502 16 17978229692234203213
21524375 3 18408040728095273695
2334 1 18411138026026565639
23366157 5 17681827737618842180
23402539 116 18271797995681163022
23419403 2 16112811390043351307
23558518 356 17612023081217483298
23559900 14 18053655056160159088
266924 87 17978790108368118180
2748010 2 18410575046008373351
283562 15 18195529186399495544
3060560 45 18410846655972687087
3084891 72 18340205185376797042
3178227 256 18335995228990830155
335352 9 18410855473013064127
34934 24 18409725205863199786
350125 39 18337678645590792073
352729 6 18196659703602058847
43471831 8 18048034073688902018
45790113 53 18266188407873809987
589210 1 17978511167210913821
6138700 20 18267024955707918006
7164475 11 17837763800758398719
7364860 26 18053100915459436088
74978 22 18266460008256372796
7832392 63 18267018539099961586
81228 2 18196954187987184440
9709674 26 18051972820491859375

> <PUBCHEM_SHAPE_MULTIPOLES>
385.87
6.45
4.21
0.75
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
849.902

> <PUBCHEM_SHAPE_VOLUME>
209.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$