219926
  -OEChem-04162413483D

 35 37  0     0  0  0  0  0  0999 V2000
   -4.3819   -0.8733   -0.3200 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1258    3.1468    0.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234   -1.6575    1.1042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5926   -0.0930   -0.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9411   -1.8236   -1.3245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086   -1.3506    0.4453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7192   -0.1587    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093    0.8143    0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0551    0.2545   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621   -0.9519    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266    0.4011    0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633   -1.5162   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648    2.1719    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310   -1.9088    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3903    1.6078   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971    2.5646    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256   -0.7246    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756   -0.9913    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5851    0.1633   -0.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8813   -0.3721    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7909    0.7825   -1.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389    0.5148   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033    1.1437    0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0782   -2.3241   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182   -2.9664    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137    1.9577   -0.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6750    3.6145    0.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -2.2695    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6436   -1.6800    1.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    0.3739   -1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5621    4.0160    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7462   -1.0906    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7753   -0.5805    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373    1.4692   -2.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8780    0.9960   -0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 31  1  0  0  0  0
  3 32  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
219926

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
8
10
11
6
12
9
7
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.49
10 0.1
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 0.1
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 -0.15
22 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.68
30 0.15
31 0.45
32 0.5
33 0.15
34 0.15
35 0.15
4 -0.65
5 -0.65
6 -0.6
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
4 1 3 4 5 anion
6 17 18 19 20 21 22 rings
6 7 8 10 11 12 14 rings
6 7 8 9 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00035B1600000001

> <PUBCHEM_MMFF94_ENERGY>
76.0681

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.828

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 17967813829859356698
10498660 4 18339925905334252380
10670039 82 18335997372306111500
10730089 173 18411984650597125286
10906281 52 18268999696430058133
11405975 8 8502360131963401670
12107183 9 17540807301197028002
12166972 35 17749392585485253004
12236239 1 18040433283171397754
12390115 104 17987530212228538049
12403814 3 17603866667623641940
12553582 1 18341321284558887687
12596602 18 17530684333731433130
12788726 201 18411422795549186816
12916748 109 18410299107809269390
13533116 47 18261386725074683770
13862211 1 18412541041698051327
14739800 52 18338788040508665552
14767858 380 18335977657631074511
14787075 74 18259987101815724427
14790565 3 18411707556292449441
15196674 1 18337673010351015626
15927050 60 17548703331776524332
16087824 20 18268707222591547261
17349148 13 18041001726340452874
17492 89 18265333902708987266
17980427 23 18114473279325655709
19427546 62 17258501042172924969
200 152 18259983777563511690
20300324 65 18341613698347484528
20511986 3 18114166541588536868
20715895 44 17683232569423152196
21029758 27 18409169947985027041
21033648 29 14273738490788219468
21033650 10 18125748741436198204
21065198 48 18187645757206650306
21236236 1 18341050731398797553
21267235 1 18410862070125268787
22182313 1 18197190694361296889
2297311 6 18273222984462876428
23352939 185 18202568401215898480
23402539 116 18413383241729460358
23557571 272 18059863844030480636
23559900 14 18269265923376563136
329604 57 18334017223924057243
335352 9 18413101772107987733
34797466 226 17703795851303550716
34934 24 18265609880390471577
350125 39 18410856551551580201
4325135 7 18410573976878118942
4340502 62 16443070469486782355
474 4 17458352953098364636
474229 33 18410013234295625682
5104073 3 18339078169037005706
5486654 2 18410294722199410279
7495541 125 18060694005606285936
9709674 26 18339088090427646566
9981440 41 18261676982610824546

> <PUBCHEM_SHAPE_MULTIPOLES>
428.14
12.57
2.42
0.94
10.03
1.37
-0.15
-1.96
-1.7
-2.2
0.29
0.34
-0.12
-0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
933.23

> <PUBCHEM_SHAPE_VOLUME>
232.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$