4452109
  -OEChem-06191320343D

 30 31  0     0  0  0  0  0  0999 V2000
   -1.8956    3.3968    0.2348 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2533    1.3928   -0.1719 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -2.3518   -0.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7045   -0.8901    0.0297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836   -0.8380   -0.2730 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4267    0.5759   -0.0888 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6144    1.2276   -0.0857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381   -1.0415   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276   -0.2067    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777    0.8306    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478   -0.5528   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871    1.1627    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909    1.6835    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2336   -2.2486   -0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    1.3501    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673   -1.7954   -0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2609   -2.2328    0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8082    0.5378   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3148   -1.2433   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2590    1.8038    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6553   -2.6911   -0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5907   -2.8175    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5302    2.4408    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717   -2.6600   -0.9257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864   -1.3793   -0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406   -1.2145   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6621   -1.3913    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4477   -2.6740    1.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0519   -2.9820    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6033    2.2401   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 18  2  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  0  0  0  0
  7 18  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4452109

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
23
24
21
19
22
16
12
10
18
4
15
25
11
2
14
13
7
20
5
17
8
9
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.09
11 -0.15
12 -0.15
13 0.18
14 0.56
15 0.3
16 0.3
18 0.5
19 0.15
2 -0.38
20 0.15
23 0.06
26 0.37
3 -0.36
30 0.37
4 -0.36
5 -0.73
6 -0.51
7 -0.37
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 donor
5 3 4 8 9 14 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0043EF0D00000001

> <PUBCHEM_MMFF94_ENERGY>
39.3312

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.796

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18408045126437092980
10616163 171 18340492261112337134
11036077 51 17982737376755930345
11405975 8 18339643322435379696
12107183 9 17905045855309585208
12969540 37 17617652598216571007
13167823 11 18408885110122854626
13551218 46 18412548708388936367
14251751 18 18340478977184731290
14420673 8 18051980212690173758
15042514 8 18410299090840416473
15196674 1 18410856555708962110
15250474 111 18335979779724947314
15352361 1 18411419552553439862
17492 89 18411702063224463086
17804303 29 18343024380319120813
17857418 61 18410288095407588474
1813 80 17458064884687732188
20281475 54 18408604747505971284
20645477 70 18410576163538900286
21065198 57 18339923706506260060
21267235 1 18266186209103885163
21673915 165 18410575110907948230
2297311 6 18200327613957037028
23402539 116 18273492395298647381
23403322 49 18411138056344700279
23559900 14 18341043094841995832
239999 70 18131080381036475012
3004659 81 18334296444834455718
4214541 1 18339081493326004020
5104073 3 18343022168695670912
559249 180 18190174581756949162
573450 72 18337105662277444792
633830 44 16588318141981671852
77779 3 18411421700570149676
9709674 26 18334863856910653546

> <PUBCHEM_SHAPE_MULTIPOLES>
349.47
12.06
3.12
0.68
13.09
0.49
0.06
-6
0.39
-1.06
0.27
0.37
-0.1
-0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
715.133

> <PUBCHEM_SHAPE_VOLUME>
206.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$