6817226
  -OEChem-05181307433D

 42 43  0     0  0  0  0  0  0999 V2000
   -6.5894   -1.9257    0.8828 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -2.2370    0.1919 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4127   -2.2158   -1.4092 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5052    1.7631    0.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8117    1.9600    0.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8765    0.4931   -1.1981 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4007   -0.2638    0.5004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691   -0.9043   -0.3038 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1318   -0.1191   -0.5589 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587    4.4587    0.1431 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6323   -0.9809    0.8125 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4337   -1.2638   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616   -1.0148    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621    1.2457   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.2367   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734    1.1318    0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2185    1.8739    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7312   -2.0149   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2412    1.9265   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4284   -0.5383   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    3.3004    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5268    0.2835   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6307   -1.7805    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8152   -0.1328   -0.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190   -2.1970    0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0114   -1.3731    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9263    0.7617   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3824   -1.9263    1.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360   -0.3969    1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8259   -1.8398   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6658   -0.3254   -0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3847   -1.4384    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5414   -2.9895    0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    1.8710   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0902    3.0143   -0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200    1.8215    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603    0.1984   -1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711    1.2488   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8374   -2.7545   -1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -2.4481    0.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551   -3.1662    1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5625    2.5561   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 13  2  0  0  0  0
  3 18  1  0  0  0  0
  3 39  1  0  0  0  0
  4 16  2  0  0  0  0
  5 27  1  0  0  0  0
  5 42  1  0  0  0  0
  6 27  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 20  1  0  0  0  0
  9 37  1  0  0  0  0
 10 21  3  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 18  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6817226

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
10
19
6
23
22
12
9
21
4
7
11
13
20
15
18
8
2
16
5
14
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 -0.56
11 0.3
13 0.63
14 -0.12
15 0.44
16 0.62
17 0.08
18 0.28
19 0.14
2 -0.57
20 0.1
21 0.49
22 -0.15
23 -0.15
24 0.09
25 -0.15
26 0.18
27 0.63
3 -0.68
37 0.4
38 0.15
39 0.4
4 -0.57
40 0.15
41 0.15
42 0.5
5 -0.65
6 -0.57
7 -0.42
8 -0.49
9 -0.46

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 acceptor
1 9 donor
3 5 6 27 anion
6 20 22 23 24 25 26 rings
6 7 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
006805CA00000001

> <PUBCHEM_MMFF94_ENERGY>
108.4001

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.967

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18411139096486278762
11045977 3 18261109694782280779
11135609 187 18121224440436563932
11405975 8 18334572482144933177
11578080 2 13841138951811657828
12107183 9 18340492145343418841
12166972 35 18202003247996657528
12236239 1 17775279487138658999
12616971 3 17988079002059639735
13673619 4 18114184142069077862
14341114 176 18410294748026794729
14420673 8 18334860493814480971
14790565 3 17469044822430735988
14955137 171 18342176661655130908
15183329 4 18334573504204874139
15196674 1 18335699490169214073
15927050 60 17908143527736734926
16087824 20 18122344580238413637
17492 89 18193559093533414051
17844677 252 18411142463402996313
21033648 29 17631431424047564659
21065198 57 18336262457186518603
21267235 1 18410299102971067658
21279426 13 18335698334279712053
21304303 172 18058735676297237472
21315763 129 18411136952865243723
21521721 280 11169922667005563214
21709351 56 18412537730578979375
21792961 116 18116144473050424374
21859007 373 17387388209289357365
23522609 53 17678201333163298836
23559900 14 18410005559336358241
24771293 8 18056458755968482584
3004659 81 18113617880780325562
335352 9 18410291393494020846
4073 2 17823417269685292259
4144715 1 18188777274498017835
4214541 1 18334855035411674899
437815 12 18412265008434004604
465052 167 18341898502372463630
5104073 3 18261392291288664913
57307002 103 18196379332067595986
59755656 215 18337108956443969006
6328613 192 18187370930037811637
6371380 46 18260824882626634691
8863177 126 18042413589069893907
9995097 60 18335977658026413993

> <PUBCHEM_SHAPE_MULTIPOLES>
508.25
17.85
3.48
0.87
5.16
3.08
0.07
-9.22
1.81
-3.6
-0.31
-0.06
-0.19
2.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1074.658

> <PUBCHEM_SHAPE_VOLUME>
283.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$