2843709
  -OEChem-04192404483D

 31 32  0     0  0  0  0  0  0999 V2000
    6.4586    0.8676    1.1939 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3276   -1.2571   -0.8694 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1188   -0.5737   -0.6771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4509   -1.9227    1.1792 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.3531   -0.8815   -0.5299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224    0.7075    0.3761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701    0.7095   -0.8283 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766    0.6783    0.6394 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3890   -1.0444    0.2718 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9898    1.0744    0.8465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9917    1.2681   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1006   -0.2638    0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140    0.2855    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2446   -0.2460    0.1541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279    2.3627   -1.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288    0.1916    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    0.7100    0.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251   -0.8124   -0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0357    0.2243    0.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765   -1.2982   -1.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1319   -0.7799   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601    0.8833    1.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451    2.1470    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7911   -0.8633    1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3165    3.2751   -0.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526    2.0881   -1.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0910    2.5921   -2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910    1.4102    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7085    1.4934    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783   -1.2632   -1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0532   -2.0798   -1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
2843709

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
27
30
45
46
33
32
7
34
9
25
29
43
39
23
44
26
1
13
36
42
24
28
41
38
4
31
5
6
40
22
16
2
18
19
15
21
12
11
17
35
20
37
10
14
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 0.32
11 0.01
12 -0.3
13 0.57
14 0.31
15 0.18
16 0.12
17 -0.15
18 -0.15
19 0.18
2 -0.19
20 -0.15
21 0.19
24 0.15
28 0.37
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.52
5 -0.52
6 0.05
7 -0.57
8 -0.55
9 0.96

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 8 donor
3 6 7 11 cation
5 6 7 11 12 14 rings
6 16 17 18 19 20 21 rings

> <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>
2

> <PUBCHEM_CONFORMER_ID>
002B643D00000003

> <PUBCHEM_MMFF94_ENERGY>
42.1168

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.677

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18339632443705069488
10366900 7 17676209069490788816
10912923 1 16660365849020559196
11089746 13 14201394993213807918
11287383 113 18411136944180292280
11315181 36 16370729235587157633
12236239 1 15841834447402112032
12596602 18 16200156503808074691
12616971 3 16056873616227844396
12730499 353 18060421322739100006
13073987 5 17918276416102023360
13288520 33 18260268555960773757
13533116 47 16271931489583195830
13955234 65 17489861636583694890
1420 363 18343304772921732018
14251718 22 18334296470203124832
14251764 18 15697995262657023973
14350574 20 18272373066037490132
14528608 73 16153714240852033750
146900 427 16343696664888213282
14848160 23 18410855451802114282
14849402 71 14979373163758803698
15183329 4 12324231759328279828
15716309 27 17489587870355751479
15961568 22 17676770993644067212
17834072 8 10953453020714794570
17844677 252 18060144223537830072
1813 80 17131847472576147305
18222031 100 17676209074270825212
18927931 339 17967537883090819531
19489759 90 17676203550499913568
200 152 17418090996982738848
20281389 69 10447934962033179843
20300324 65 17530966860901466341
20645477 70 17846219913365765494
21033648 29 18129644340729129752
21033650 10 17170410507001065380
21054139 6 17313100886399049746
21150785 3 17822019726688631054
21267235 1 17489315149144784942
21623969 137 17847065484355976190
2297311 6 18260270737487869989
2303208 19 18342745091823473558
23402539 116 17676202473027410405
23522609 53 15553895523531228952
23557571 272 18335143042279736837
23559900 14 17604712308383193009
2838139 119 12540684925866807775
29717793 49 15430032141717676978
3268164 11 17749383737594166789
34797466 226 18114754801641873876
351380 3 16200429161190052428
3545911 37 18060135462489860984
4325135 7 18342176704420453956
465052 167 17917997136254709486
5104073 3 17703229495340701162
5283156 175 17095517379659076067
542803 24 14620792704423478720
59755656 215 18334011679390966083

> <PUBCHEM_SHAPE_MULTIPOLES>
389.23
16.49
1.6
1.2
2.65
0.21
-0.08
-5.07
1.17
-1.1
-0.35
0.1
0.15
2.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
822.545

> <PUBCHEM_SHAPE_VOLUME>
221

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$