8305
 OpenBabel05082101303D

 25 26  0  0  0  0  0  0  0  0999 V2000
   -0.9359    2.6198   -1.2538 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154   -2.5838    0.9224 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8557   -1.0000   -1.6118 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2871   -1.5845   -1.4565 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3159    1.0491    1.2811 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    0.5325    2.6420 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    2.4881    1.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    0.4908    0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041    0.3152    0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626    1.1798   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457   -0.6629    0.9236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355    0.9573   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1809   -0.9143    0.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8974   -1.1405    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    0.7022   -1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319   -0.4579   -0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438    0.3701   -1.1572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -1.5017    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9207   -0.8594   -0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3302   -1.2055    1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9889    1.9170   -0.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008   -1.4376    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306    1.2351   -2.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9265    0.8823   -1.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -2.4610    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 18  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 17 19  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8305

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 -0.15
14 0.18
15 -0.15
16 0.18
17 -0.15
18 -0.15
19 0.18
2 -0.18
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.18
4 -0.18
5 1.32
6 -0.65
7 -0.65
8 -0.01
9 -0.01

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 6 acceptor
1 7 acceptor
6 8 10 11 14 15 16 rings
6 9 12 13 17 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
0000207100000002

>  <PUBCHEM_MMFF94_ENERGY>
37.7338

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.315

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 15574708097444651631
10618630 7 17346601846345870410
11543360 7 17749394792708078502
11578080 2 17917982863356348552
11640471 11 12974159756806925272
12251169 10 12175615183501607848
12363563 72 17846776299807110166
12507560 40 10591769774733240356
12553582 1 18334296457065067723
12707595 3 18273212040443244027
12714826 92 18342177734785076983
12788726 201 18054510201234275329
12892183 10 12463299085073250134
13103583 49 15554458391627485414
13533116 47 17058639888935020151
13544653 18 17775568641369136898
14251764 30 18270976729357810783
14790565 3 17896873263006677637
15061688 2 12829492536642374124
15188451 53 15051723218998773343
15209289 33 15554451777804786638
15342168 16 13118274850694343255
15475509 8 18335978693530439893
16945 1 17968090876592838400
1813 80 16988854890483358632
18186145 218 15864074247601318448
192875 21 17022892420642033696
193927 3 18060150820892290438
19765921 60 14996272630979837825
19784866 240 17346595300990038447
19862831 5 17095237016683288343
200 152 18410864231010549462
20361792 2 17632572755872192912
20645477 70 18058154206528523567
20871999 31 17967812747738250255
21033648 29 10879724186072194579
21065199 12 11671788164897073326
21401589 2 7853569097932039343
21618674 25 10881676876158171109
21713013 43 18260270780068498791
21731516 1 17704355480571863096
22393880 68 18041282089168872318
22620623 9 18339637815912870469
23379529 103 18338813285493221702
23402539 116 15936410044357240910
23402655 69 17095522855642275110
23419403 2 15796278519721040281
23557571 272 18265030535898593800
23559900 14 18187640353452243180
23598288 3 17273164330908535264
27216 239 11098158663572191188
2838139 119 14707213257747517614
3082319 5 17894630323029294230
3286 77 17489296529807318471
4028521 119 16081091463219299502
465052 167 17703508917291571079
474 4 12829482632389878015
5262128 65 17968105217594057084
633830 44 13768197260071999899
7097593 13 12535344580478371092
7970288 3 17489590052067906678
90316 7 14979969072673750787

>  <PUBCHEM_SHAPE_MULTIPOLES>
390.6
8.95
2.39
1.81
3.31
0.44
0.44
-6.39
-5.78
-1.02
0
0
0.12
0.92

>  <PUBCHEM_SHAPE_SELFOVERLAP>
793.144

>  <PUBCHEM_SHAPE_VOLUME>
230.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
