59829276
  -OEChem-04262400383D

 36 39  0     0  0  0  0  0  0999 V2000
   -2.9764    4.1748    0.2327 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5767   -0.7197   -0.0551 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1402   -3.1413   -0.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6295   -0.7716   -0.0481 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6988    1.5960    0.0870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909    2.9454    0.1565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090   -1.7764    0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478   -0.8210   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012   -3.1552    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2570   -2.2506   -1.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9735    0.4619    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858    0.5404    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    1.7916    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8789    0.3855    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488    1.6907    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291   -0.1248   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210    2.7568    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0918    0.2519   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6708   -0.9946    0.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3964   -0.2411   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9752   -1.4876    0.9345 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8380   -1.1109   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -1.8136    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0536   -1.5189    1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7065   -0.4739    0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9791   -0.1712   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1221   -3.4918   -0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520   -3.8872    1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2829   -2.3139   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5872   -2.5801   -1.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183    2.5412    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7647    0.9268   -1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206   -1.2948    1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    0.0517   -1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3202   -2.1630    1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8538   -1.4945   -0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  2  0  0  0  0
  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59829276

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.28
11 0.41
12 0.04
13 0.26
14 -0.01
15 -0.15
16 0.05
17 0.8
18 -0.15
19 -0.15
2 -0.08
20 -0.15
21 -0.15
22 -0.15
3 -0.56
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.84
5 -0.62
6 -0.57
7 0.37
8 0.37
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

> <PUBCHEM_CONFORMER_ID>
0390EC1C00000001

> <PUBCHEM_MMFF94_ENERGY>
66.9568

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.722

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18198037233269394322
10411042 1 18267304407849717819
10616163 171 18410295770535472762
11046707 91 18413389843262869106
11056379 131 18340495469399860892
11265709 11 18338801216639634427
11545043 162 17989203699618310474
12107183 9 17757827828335254402
12236239 1 17969792882829239360
12293681 160 17270026199821340145
12363563 72 18339930436218814135
12553582 1 18336549420868027531
12616971 3 17458915808578505072
12760667 363 18411699911203118167
12788726 201 18337665335276366467
13052359 8 18266457616355721473
13140716 1 18342178890379706537
13631057 29 18410293631910388546
138480 1 15960897993373682833
13911987 19 17178579143423998332
13955234 65 17331967634807445291
14251740 79 18040991839151995531
14251757 5 18333729126503629479
14508225 48 18337944688481574517
14790565 3 17835243337681769505
14866123 147 18411983521226500467
15042514 8 18411142420427150977
15131766 46 15867210136252389357
15250474 111 18188765042737880410
15352361 1 18338515347526647762
15927050 60 17981044116301557951
16087824 20 18339080373289560317
16752209 62 18409442570897276682
17539 30 18341324535827980069
17859628 70 17256254168665142147
18222031 100 18129941307478641158
19427546 20 18408329869435744220
20403669 9 18342180011155291038
20775438 99 16974173352431871351
21054139 6 18187085058059178746
21065201 7 18271804554665897002
21478907 32 18410291454208949721
21703447 108 18268981158750283584
21728266 224 18335974286524735066
221490 88 17902515122828702219
23402539 116 18411978061727208503
23536364 44 18265591283308538301
23557571 272 18130515128173435404
23558518 356 18261683644152585768
23559900 14 18338223985508711681
25147074 1 18337409204427383221
255183 313 18197794210829481425
3004659 81 18040990778458655670
3178227 256 18265629697755516177
335352 9 18410854374408752167
463206 1 18191584374634081619
5104073 3 18272367569007054696
5309563 4 18267306619636997731
559249 180 18190738622927378290
573450 72 18263076626969443184
58779409 54 18339634560485850421
5924683 9 18411695457210814362
59755656 520 18122620557519406957
77188 2 18195809798420452653
7970288 3 18268425905025465214
8863177 126 17681846433822959779
9709674 26 18269278971940713622

> <PUBCHEM_SHAPE_MULTIPOLES>
437.66
11.1
4.05
0.95
13.06
1.96
-0.07
-6.65
-1.61
-7.6
0.51
0.39
-0.35
-0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
941.411

> <PUBCHEM_SHAPE_VOLUME>
243

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$