5212856
  -OEChem-10101914523D

 33 35  0     0  0  0  0  0  0999 V2000
   -0.6612   -4.0149   -0.2795 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0740    1.5222    0.2743 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325    0.5829    0.7705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641   -2.0422   -0.6595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897   -0.1729    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2617   -1.2483   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861    0.2343   -0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9488   -0.4267    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068   -1.0725   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890    1.4173    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527   -2.5568   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9330    0.7246   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522   -1.7274    0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531    2.1860   -0.1561 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029   -2.7935    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7874    0.2622   -0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102    2.6152    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4895    1.4578   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8004    2.6357    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5174    2.4169   -1.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595    0.3979   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7627    0.1039    0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998   -1.9258    0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5011    2.8069   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    2.5153    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0127   -3.8007    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3564   -0.6430   -0.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8963    3.5541    0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5719    1.4671   -0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413    3.5705    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2535    2.1328   -2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7993    3.4745   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3920    1.8332   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  2  0  0  0  0
  8 13  1  0  0  0  0
 10 17  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 20  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5212856

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.1
11 0.18
12 0.28
13 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.2
23 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
4 -0.57
5 0.1
6 0.09
7 0.09
8 0.08
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 20 hydrophobe
1 3 acceptor
1 4 acceptor
6 2 5 6 7 9 10 rings
6 5 6 8 11 13 15 rings
6 7 10 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
004F8AB800000001

> <PUBCHEM_MMFF94_ENERGY>
67.2079

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.474

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17983831640730152552
10411042 1 17329990708268801634
10493431 412 18410576214334865081
10498660 4 18411416245629439380
10616163 171 18411697673498497419
10871710 139 18266458887333322813
10967382 1 17765146177450084587
1100329 8 17833270096904333419
11135609 187 18336812153198568525
12173636 292 18340197578984486804
12390115 104 18270415969515482985
12553582 1 17980185706631245671
12788726 201 17973434700899568858
13140716 1 18267291054395578827
13583140 156 16807834465455372738
138480 1 17690842263697185690
14123255 52 18410013238854161620
14767858 380 18268694160814298149
14790565 3 18412551985328008433
14840074 17 17168435968817420596
15196674 1 18268143163665404393
15342168 16 18334856095525162629
15442244 35 17190093826627592587
15536298 74 17984411950060025283
16945 1 18196920274482472531
18785283 64 18192997006493665026
19591789 44 18412543197639440451
20510252 161 18270683189511231243
21267235 1 18126004854536210147
2255824 54 18122624955333536434
23227448 37 18267588103340520500
2334 1 18340476811872425603
23366157 5 18045501915416014210
23557571 272 18056209196307958500
23559900 14 18053652577874339155
25147074 1 18336808854357417978
2748010 2 16827825601119865398
335352 9 17764865801784567847
350125 39 18265893567085383592
394222 165 18188204308638918010
44154327 71 18410572842827592780
458136 41 18269846315260336113
474 4 18261952955602052920
5048184 11 18410294718136603440
5104073 3 18194682571415857977
6034566 193 18265917858951801561
633830 44 18200030625500015429
7364860 26 18053660274461410826
7808743 9 18337390573455131232
9709674 26 18052256194519484451
9981440 41 18335416911212069674
9999458 23 18118970191393722086

> <PUBCHEM_SHAPE_MULTIPOLES>
405.57
8.44
4.32
0.77
5.12
2.8
0.04
-9.56
1.57
0.5
0.43
0.36
-0.09
-1.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
862.42

> <PUBCHEM_SHAPE_VOLUME>
226.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$