5720319
  -OEChem-04162402313D

 33 35  0     0  0  0  0  0  0999 V2000
    2.3655    2.9021    0.6170 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048    2.3308   -0.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282   -2.1659   -0.5670 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5119   -0.0891   -0.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866   -0.2485    0.5968 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2984    0.6687    0.5877 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -0.9490   -0.3652 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0895   -0.5459    0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2455    0.1228   -0.3125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276    0.2234    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1507   -1.9050    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2195    1.5433   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4525   -0.5847   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8391    1.6841   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1100    2.2837   -0.6036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287    0.2882    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593   -2.5958    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5081   -1.9381   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6696    1.2242    0.3403 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181   -1.0618    0.1233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2623   -0.5320   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9818    0.8153    0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2305   -1.4706   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1473    2.0025   -0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657   -2.4379    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3622   -0.0903   -0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1146    3.3335   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4027   -3.6501    0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4473   -2.4781   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1737    1.5600    1.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435   -1.8243    0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7727    1.5624    0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4121   -2.5283   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 16  1  0  0  0  0
  6 30  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
5720319

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 0.36
11 -0.15
12 -0.18
13 -0.15
14 0.56
15 -0.14
16 0.1
17 -0.15
18 -0.15
19 0.18
2 -0.57
20 -0.15
21 0.13
22 -0.15
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 0.4
31 0.15
32 0.15
33 0.15
4 -0.52
5 -0.49
6 -0.46
7 0.91
8 0.09
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 6 donor
6 16 19 20 21 22 23 rings
6 8 9 10 12 14 15 rings
6 8 9 11 13 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
005748FF00000001

> <PUBCHEM_MMFF94_ENERGY>
96.9874

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.783

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18270667780218379176
10595046 47 18260551117400667166
10616163 171 18410291393926796899
11524674 6 16845574227649229359
12403259 226 18411415128969837832
12596602 18 14764335076964252287
12616971 3 14979951497240053936
12760667 363 18343865533064318035
12916754 54 18341334469781289673
13288520 33 18411982464406011045
13402501 40 18412828001226861575
14251751 18 18412267241896282246
14341114 176 18410858780238426713
14461889 52 18340760529776574618
15183329 4 18187927240404407218
15196674 1 18410291432148836512
15352361 1 18411138047506676869
15961568 22 17605269786395851556
17492 89 18337390568716824807
17844677 252 18412550928644201537
18681886 176 18410570713193473888
18927931 339 18334019393521170007
200 152 17989485203842101648
21033648 29 17274239670322849098
21065201 7 18334284366563525857
21267235 1 18408327713636078107
21623969 137 17561368366120759558
221357 26 18410853269700122113
221490 88 18411138073593212816
22393880 68 18261666004452206576
2297311 6 18335423482754553407
23402539 116 18260264140106776078
23522609 53 18124629506596731033
23557571 272 18412548691029342549
23559900 14 18410566305987783609
2871803 45 18334571373584681651
3004659 81 18259700124901160539
329604 57 18410579496158988004
335352 9 18408881837943272957
350125 39 18411984693209402340
4073 2 18187930620200576698
4214541 1 18410292497733112689
465052 167 18130511907085120006
5104073 3 18343015584357974856
59755656 215 18334573525463893823
59755656 520 18266744572095914937
6823239 73 18412535527118293016
7495541 125 18342739641552211752
9709674 26 18263082278761198449

> <PUBCHEM_SHAPE_MULTIPOLES>
442.65
14.23
2.85
0.74
8.51
0.65
0.01
-7.65
-2.57
-0.95
0.04
-0.05
0.06
1.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
969.2

> <PUBCHEM_SHAPE_VOLUME>
239.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$