59593132
  -OEChem-05032419403D

 38 41  0     0  0  0  0  0  0999 V2000
   -3.2429    4.1824    0.1792 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2987   -0.7272    0.0499 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4249   -3.1274   -0.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041   -0.7645   -0.1022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9696    1.6029    0.0380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9618    2.9429    0.2119 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908    0.1126   -1.7396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7401   -1.7739    0.9496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888   -0.8057   -0.8140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120   -3.1491    0.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4827   -2.2324   -1.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2469    0.4658    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8605    0.5379    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480    1.7861    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6012    0.3719    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736    1.6787    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9492   -0.1444    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907    2.7603    0.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637    0.2316   -0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369   -1.0197    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660   -0.2674   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6391   -1.5189    1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5537   -1.1426    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4249   -1.5164    1.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412   -1.8171    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1735   -0.1528   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9804   -0.4576   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1064   -3.8841    1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3960   -3.4860   -0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7753   -2.5621   -2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4889   -2.2898   -1.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8437    2.5261    0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5664    0.9119   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6455   -1.3196    2.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9418   -2.1986    2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5657   -1.5380    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351   -0.2488   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8107    0.7473   -2.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  5 18  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  2  0  0  0  0
  7 21  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  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 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59593132

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
19
28
13
24
10
23
9
20
12
27
11
25
15
26
21
18
5
8
14
4
17
2
16
3
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.28
11 0.28
12 0.41
13 0.04
14 0.26
15 -0.01
16 -0.15
17 0.05
18 0.8
19 -0.15
2 -0.08
20 -0.15
21 0.1
22 -0.15
23 -0.15
3 -0.56
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.4
38 0.4
4 -0.84
5 -0.62
6 -0.57
7 -0.9
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
038D51AC00000001

> <PUBCHEM_MMFF94_ENERGY>
79.8428

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.871

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18126257815578367778
10411042 1 18267302208968867603
10595046 47 18334580153320501076
10616163 171 18410292471847608754
11046707 91 18341894099503204490
11056379 131 18340775853286105732
11265709 11 18338518642277877083
11545043 162 17846495894894545242
12107183 9 17685487655408538746
12236239 1 17895763885279579892
12363563 72 18340208612861075463
12553582 1 18336547221939737059
12616971 3 17459474356116614712
12788726 201 18408039615308347827
13140716 1 18342455963104655129
13631057 29 18410012165402241258
13757389 114 18194416497433085677
13782708 43 17632025157113368910
138480 1 16033516338489417689
13955234 65 17331682861401346347
14251757 5 18334010605828100359
14508225 48 18337944692903148813
14790565 3 17763184639926897849
14866123 147 18412261697773816347
15042514 8 18411139122013593473
15250474 111 18189045422381866578
15352361 1 18338793524000117195
15484559 13 14282138450170791620
15927050 60 17981322297149122351
16087824 20 18339360753112894541
16752209 62 18410285896231404378
17539 30 18341322336904951245
18222031 100 18129939104123481950
19427546 20 18408610244695118220
20101258 96 18337123340194569305
20775438 99 16973049660159369615
21054139 6 18187364329664906170
21065201 7 18200307715752836482
21703447 108 18269261538383798208
22224240 67 8141814923993750791
23557571 272 18131078082274169924
23559900 14 18338222881844573937
238078 22 18409173233308019400
25147074 1 17968935284833380538
3004659 81 18041551533330328342
329604 57 18335422417444506054
335352 9 18411134754300684143
463206 1 18191582175827084467
5104073 3 18272928324079226512
5309563 4 18267305524557454851
633830 44 16878799171285584296
7237137 82 18260829293246720773
77188 2 18195807599502698605
7970288 3 18268704081572781103
9709674 26 18269557148240135494

> <PUBCHEM_SHAPE_MULTIPOLES>
453.26
12.01
3.93
1.07
13.54
1.96
-0.16
-6.29
-2.9
-7.95
0.45
0.9
-0.39
-1.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
975.516

> <PUBCHEM_SHAPE_VOLUME>
251.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$