34903240
  -OEChem-04192422343D

 29 31  0     0  0  0  0  0  0999 V2000
    6.6286   -1.9901   -0.0618 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9446   -0.5907   -2.2257 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7224    1.8088   -0.0904 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806   -0.7597    0.0976 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388    2.7305    0.0139 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   -0.4371    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051    0.9287   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8617    0.3378    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486    0.3987    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0048   -1.3492    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5198    1.4122   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556   -0.6023    0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -0.6922    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3161   -0.8748   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5680    0.4885   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155   -0.6353   -0.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863   -0.4830    1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0061   -0.5495   -0.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8767   -0.3970    1.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6368   -0.4304    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2350    1.6862    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035   -2.4140    0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7239    2.4752   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826   -1.6987    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5886    0.8572   -0.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1243   -0.7289   -1.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9076   -0.4561    2.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3678   -0.3041    2.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7194   -0.3625    0.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 18  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  2  0  0  0  0
 12 17  1  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  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34903240

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
14
20
27
29
18
16
24
2
10
8
23
13
12
30
7
6
25
19
28
5
11
3
9
17
22
4
15
21

> <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 -0.15
17 -0.15
18 0.18
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>
021494C800000001

> <PUBCHEM_MMFF94_ENERGY>
53.9497

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.443

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 18409444791516454086
10912923 1 17489313017812260651
11315181 36 17603592919677906488
11796584 16 17168139061811666306
12107183 9 16911467765695546867
12236239 1 17775286083765385295
12403259 118 14692854700697351739
12516196 113 18272088331043640385
12555020 224 18410006663470559463
12596602 18 16128654150399690018
12616971 3 18059584619711669489
12670543 26 18186512190218656069
12760667 363 18412827958245053026
12788726 201 18261947462523822937
13533116 47 18412263935346412266
13685833 64 18334020523060593987
13760787 5 18411985788283508141
13862211 1 18342174466494611710
1420 363 18113343011405300578
14251752 14 16298376938157468058
14341114 176 18260838111299615736
14508225 48 18260544515562056997
14840074 17 18272091620988453198
15183329 4 17386277706027503469
15188451 53 16415469476592452087
15196674 1 18409451345984993016
15475509 35 15123243074931386238
17844677 252 18186809079580161180
17857418 61 18273494568003459646
18222031 100 18201710782109017056
19489759 90 16153425065072807883
200 152 18342175570390786585
20028762 73 17989202638519406518
20645477 70 18408602548356232086
21033648 29 17822841091638969085
21236236 1 18339362968371468449
21267235 1 18337963311855018522
21315764 119 16081646673779316490
21641784 216 18115045038400056316
22061861 79 18186237333575909118
2215653 11 18186795889809331079
22224240 67 17489581269650738294
2297311 6 16443068305297979175
2303208 19 17531257178809553955
23081809 10 17917716824327646032
23175994 123 18113623421763066525
23402539 116 18344146995066326057
23522609 53 17986420916628884264
23559900 14 18187082905341391384
23569914 152 17253962296484988487
26918003 58 17967818283676742937
2871803 45 18186800271113524112
29717793 49 18343022177390937694
3004659 81 18040433287645654690
314194 84 18342177773656391906
34797466 226 16443359701422400982
4015057 19 18264770033737468689
4214541 1 18337393730118826760
465052 167 18342746246995784774
5104073 3 18339640032833251408
5171179 24 17987782116909985937
5283173 99 17894902989155286037
542803 24 17418099831524653795
59755656 215 17894630323319977506

> <PUBCHEM_SHAPE_MULTIPOLES>
429.8
16.29
1.85
1.21
3.44
0.87
-0.19
-7.31
-2.53
1.87
-0.07
-2.86
-0.28
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
913.876

> <PUBCHEM_SHAPE_VOLUME>
242

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$