6887948
  -OEChem-04192418513D

 34 35  0     0  0  0  0  0  0999 V2000
   -4.0203   -2.0844   -0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8023    0.8869   -0.3138 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2777    2.4601   -0.4549 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6046    1.2605   -0.2862 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7674   -0.1853    0.0496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5968   -0.8617   -0.0329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5106    1.4197    0.0956 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699   -0.2665    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2496    0.6871   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5882    0.2958   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   -1.6006    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9285   -1.0435    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9305   -1.9917    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    0.1458    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1930   -0.0769   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8153   -0.6799    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3044   -0.4985   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1986    1.0660    0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9465   -0.8818   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511   -0.1183    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4411    0.2863   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3847    1.7810    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632    1.7260   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8508   -2.3680    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9604   -1.3847    0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962   -3.0339    0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6829    1.2061    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997   -1.7408   -0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3159   -1.3941   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550    1.4156    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234    0.9693    0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3549    0.0154   -1.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4648    2.6892    1.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173    0.8178    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 34  1  0  0  0  0
  6 20  2  0  0  0  0
  7 21  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 22  2  0  0  0  0
 18 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
6887948

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
9
6
10
7
3
2
5
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.13
11 -0.15
12 -0.15
13 -0.15
14 -0.18
15 0.09
16 -0.14
17 -0.15
18 -0.15
19 0.54
2 -0.52
20 0.38
21 0.16
22 0.16
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.15
31 0.06
32 0.15
33 0.15
34 0.37
4 0.91
5 -0.37
6 -0.51
7 -0.62
8 0.03
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
6 7 15 17 18 21 22 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
00691A0C00000001

> <PUBCHEM_MMFF94_ENERGY>
63.5387

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.76

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 112 18408600362106998325
10299344 5 18342174453662359823
10411042 1 17903071133128518394
10595046 47 18412261718462935443
106641 1 10737285775884630220
10835480 77 18334294309734335354
11315181 36 18409448099284739619
11646440 116 15864070975073512396
11719270 70 17346315960396296678
11991303 11 15841260549746437533
12091667 2 18202001041238242871
12236239 1 18412262830796167963
125118 31 18409449158992266072
12616971 3 14779554520878819219
13073987 5 15357964621361325326
13167372 99 18411420566260966240
13533116 47 18341890741250736162
13668630 136 13686292487762758237
14251757 52 18343299288791996072
14251764 18 18341891892269718519
14933364 13 18408886234892602709
15183329 4 18060138721837204577
15276724 80 18335698312763249661
15461852 350 17703785947346038151
1577012 14 18413387618865409771
16120349 18 18335135418712695372
16989713 51 16987986337207784767
17093844 174 16732701654376640713
19427546 62 18261395611493874706
19489759 90 17418090997710693619
195137 175 18272375269382398817
20157964 124 18334576833115862154
20281389 69 18187363203739604045
21150785 3 18060700610981104783
22224240 67 16588024623816157611
23081809 10 18342168973162991775
23198884 109 18412824673491805491
23536379 177 18412261714347342267
23559900 14 18129933581438656681
29717793 49 18131073706340805118
300161 21 18333448754938050426
397830 11 16226629505362552217
4073 2 18114466746570096290
4325135 7 18409730664629528540
4340502 62 15574429921482839954
44555599 121 18412550907148662544
445580 37 17489594437492726649
5758199 1 17967814954977056642
59755656 215 14620800383698611740
6328613 192 18411702092946031065
67123 10 18408040724258930455
999808 66 11383534738748245181

> <PUBCHEM_SHAPE_MULTIPOLES>
415.22
25.82
1.84
0.73
7
0.21
-0.02
9.49
2.24
-1.41
-0.01
0.45
0.05
-1.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
886.641

> <PUBCHEM_SHAPE_VOLUME>
228.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$