60606
  -OEChem-04262404243D

 37 39  0     1  0  0  0  0  0999 V2000
    3.1828    0.3367   -2.3503 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9660   -0.0390    0.3676 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4377   -2.0054    1.2016 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7297   -2.8681   -0.9149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -0.5183   -0.1523 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3355   -1.6995   -0.5849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631    0.7407   -0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -0.6203   -0.6073 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7334   -1.7163    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6173    0.7905   -0.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3340   -0.3502    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    0.5352   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470    1.9502   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3779   -1.9665   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7467    1.6422    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7346    1.0167   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124    1.0911    1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    2.0831   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580    2.1576    1.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    2.6536    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -3.2141    1.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8746   -2.6510   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358   -1.7067   -1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0825    0.8064   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008    1.6407   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8148   -0.6271   -1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456   -2.0285    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3689   -2.4443   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113    2.9591   -0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5777    2.3239    0.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5003    0.7146    1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3277    2.4811   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001    2.5967    2.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7233    3.4827    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536   -3.1132    2.8514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895   -3.3722    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3276   -4.0632    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60606

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 -0.18
11 -0.14
12 -0.14
13 -0.15
14 0.66
15 -0.11
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.08
20 -0.15
21 0.28
29 0.15
3 -0.43
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.81
6 0.27
7 0.45
8 0.47
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0000ECBE00000001

> <PUBCHEM_MMFF94_ENERGY>
59.9237

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.432

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18339091461523339045
10366900 7 18337113475081302233
10382601 240 18187361021701019400
10498660 4 18339640139759319565
10646746 165 18341613779936344268
1100329 8 17334508107177467649
11578080 2 12553732632516027206
12644460 14 18338525140304822971
12730499 353 18342749537330785691
12788726 201 17254278921421541866
13140716 1 18337942480741237912
13294875 104 18271795827023391440
13464514 151 18341339928642206236
13533116 47 18261671481506414355
13878862 14 18192978332878358189
13965767 371 18041542698614619564
14022347 108 17692538814391996623
14178342 30 18189331436911681099
14223421 5 18410575102381206699
14251757 17 17845955003497666740
14955137 171 18269832017720870154
15238133 3 18198346151984806289
16945 1 18129119869566443900
17868525 174 17756135692577043289
17980427 23 17841957097366982310
18186145 218 17986970706917865988
18981168 100 17969204686256206181
19784866 9 18409725145448743344
20567600 347 18261390108791319418
20600515 1 17470431942548311302
20645477 70 17275117136157145516
20671657 1 18410290268333797747
20691752 17 17240482490065362591
21120745 212 17403185798867825530
21501502 16 18339912762808147239
21524375 3 18267580385178235550
21864079 5 18131068204403413265
2255824 54 18042128665329168523
23366157 5 18114460076300865954
23558518 356 17764015170631922196
23559900 14 18199467654367364327
25 1 17917434297400907092
350125 39 18336265635209162029
394222 165 18409726279151285282
474 4 17822020842773525117
495365 180 18129928006360310693
5104073 3 18336553708126097553
5265222 85 18050016781871483900
5895379 119 17057815005441330257
633830 44 18269836565632021740
6442390 28 18196094558345161015
7097593 13 18118105984161034883
7226269 152 17774152543866656712
7364860 26 18342174427876822854
7808743 9 17978228593076906212
81228 2 17257917720872198018

> <PUBCHEM_SHAPE_MULTIPOLES>
421.17
8.02
3.33
1.48
8.58
1.76
-0.08
-4.48
-0.29
-2.4
1.28
-1.87
0.18
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
886.128

> <PUBCHEM_SHAPE_VOLUME>
239.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$