52570082
  -OEChem-04242416063D

 29 31  0     0  0  0  0  0  0999 V2000
   -6.5403   -1.8901    0.0618 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1450    0.5283    2.5328 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359    1.7784    0.0365 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4658   -0.7903   -0.1858 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    2.4020   -1.2891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013   -0.4337   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409    0.9375    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7176    0.2875   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6923    0.3123   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9027   -1.3171   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3401    1.4539    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031   -0.6518    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382   -0.6987    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1988   -0.8098    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4123    0.5581    0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101   -0.1189    1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819   -1.1635   -1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -0.0978    0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9679   -1.1423   -1.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7749   -0.6095   -0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3734    1.4655   -0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7314   -2.3856   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5143    2.5206    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317   -1.6027    0.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4211    0.9523    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688   -1.5836   -1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398    0.3138    1.6909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4188   -1.5406   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540   -0.5930   -0.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5 21  3  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52570082

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.15
11 -0.15
12 0.03
13 -0.18
14 0.18
15 -0.15
16 0.18
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 0.49
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.08
4 -0.57
5 -0.56
6 0.23
7 0.04
8 0.33
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 acceptor
5 3 4 6 7 8 rings
6 12 16 17 18 19 20 rings
6 6 7 10 11 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
032227E200000001

> <PUBCHEM_MMFF94_ENERGY>
55.1718

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.443

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18059560422245687138
11045977 3 17846774109537313265
11069576 57 16226873463926332514
11545043 162 18131349687589847921
12166972 35 18342178890200391001
12236239 1 17531246132264243106
12403259 415 17988636380907786633
12507560 40 17846212246147456952
12516196 113 18342458148936715472
12553582 1 17968088707528501366
12623949 98 17560252323158749414
12730499 353 17703789224269310998
12788726 201 17677328290792479857
13288520 33 18411421705107495807
13583140 156 17275095111686021021
13675066 3 18131348613890156623
13782708 43 18059574625302140798
13862211 1 18187081745589419122
1420 363 18202003222253486703
14251764 75 14834411441184830178
14341114 176 17131833174903585018
14573314 32 17988925522638295804
15183329 4 12107775285855377476
15788980 27 17632856421424421989
15880784 105 17203604921836268423
17138139 8 16951685994248265451
17349148 13 18333731321157863313
17844677 252 17275107214856375705
17857418 61 17967248711200359491
1813 80 18040154002785968780
18222031 100 18260827102828944188
18681886 176 18408887369149064732
193927 3 18334305292150567851
20028762 73 18411138073578122591
20612939 158 17749397008742515605
21033648 29 17703210833069626280
21033650 10 17170977846263071572
21267235 1 18336273409664509011
2297311 6 18272097067038690893
23402539 116 18410007724347950613
23522609 53 17751951079775673620
23557571 272 18202285775367215577
23559900 14 18413668019567780369
23569943 247 18048319946581158578
239999 70 18202566160023697774
3004659 81 18186802508854853845
314194 84 17385442089943414392
335352 9 18409449168742490541
3383291 50 18263364841077941867
3411729 13 18189614033387228016
34797466 226 17632306713430544724
351380 3 17894909628926363715
4214541 1 18409732846562559597
5104073 3 18337118968518885345
59755656 215 18342457011082034439
67856867 119 18263927798819015189
7495541 125 16443641167497888340
9841814 1 17894904161802637696
9981440 41 17397270911051092000

> <PUBCHEM_SHAPE_MULTIPOLES>
429.8
14.92
1.82
1.28
6.86
0.4
-0.57
-6.4
-1.27
1.29
0.44
-2.12
0.32
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
914.523

> <PUBCHEM_SHAPE_VOLUME>
241.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$