3000709
  -OEChem-05052417113D

 34 37  0     0  0  0  0  0  0999 V2000
    6.9779    1.5472    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.9779   -1.5472    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4500    1.6342   -0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500   -1.6342   -0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261   -2.2181   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    2.2181   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027   -0.5219   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0027    0.5219   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609    0.0914    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609   -0.0913    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505    0.8709   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -0.8709   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6284   -1.0388    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284    1.0388    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533   -1.2967    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1533    1.2967    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2747    1.5244   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2747   -1.5244   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848   -0.6411    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3849    0.6411    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454    0.7601   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4454   -0.7601   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1271   -2.7866    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1270    2.7866    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3206    2.6100   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3206   -2.6100   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3080   -1.2173    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3080    1.2172    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217   -3.1639   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1371   -3.2114    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216   -3.1624    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215    3.1638   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1371    3.2114    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    3.1624    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 23  1  0  0  0  0
 16 20  2  0  0  0  0
 16 24  1  0  0  0  0
 17 21  2  0  0  0  0
 17 25  1  0  0  0  0
 18 22  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 20 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  1  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3000709

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.12
11 0.1
12 0.1
13 0.47
14 0.47
15 -0.14
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 0.18
22 0.18
23 0.14
24 0.14
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.2
4 -0.2
5 -0.57
6 -0.57
7 0.09
8 0.09
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 5 acceptor
1 6 acceptor
5 3 7 9 11 13 rings
5 4 8 10 12 14 rings
6 7 11 15 17 19 21 rings
6 8 12 16 18 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
002DC98500000001

> <PUBCHEM_MMFF94_ENERGY>
64.5178

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.57

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18336539534597130296
10595046 47 18410855451538233768
10835480 77 18336820914393736541
11524674 6 16128377108087478159
11578080 2 16952233328185426975
11719270 70 18413102854408487282
11963148 33 18337665437955719843
12107183 9 17762336911923348154
12166972 35 18408608079857637788
12236239 1 18410856551049855016
12403259 415 18059847385368013320
12516196 113 18272651268249381273
12788726 201 17346606226838259176
12838862 33 18339060692345565940
13073987 5 18410855438663881449
13167823 11 18410290281203089739
13402501 40 18410855477308031026
13533116 47 18343018882987952362
13785724 45 17692250734320463874
14251764 18 18410856585409593394
14341114 176 18410579469851191862
14461889 52 18336262440112424410
14790565 3 18410859854143677092
14933364 13 18413110558508560800
15183329 4 18410575067483209905
15196674 1 18410855425768423429
15927050 60 17407114825695471244
16087824 20 18338233771037661413
17492 89 18196371425313125582
17844677 252 18411707555912225361
1813 80 17095527274920945508
18335252 98 18336551602938234539
18608769 82 18339080522373329523
18681886 176 18339639044568851032
200 152 18202281398979851907
20645477 70 18341896247520018350
21033648 29 17703492333974311913
21130935 74 18343302535260121522
21236236 1 18412545393190836753
21267235 1 18410863174290514463
21279426 13 18338516309509144975
21421861 104 17896026651953516058
221357 26 18413386553439291721
23402539 116 18411695487302004733
23522609 53 18126878021256222729
23559900 14 18411691119705834769
239999 70 18272938189972740718
3004659 81 18334577902604910322
335352 9 18266740186152960445
34797466 226 17632023034987794588
350125 39 18412545422891656489
3545911 37 18411138060850631596
4073 2 18114468928328742282
4214541 1 18410855421911611333
4325135 7 18410856593999528253
4340502 62 16732979839129055834
5104073 3 18410573942201779056
59755656 215 18410298012814018854
67856867 119 18261958573309052228
77779 3 18410856529575018497
9709674 26 18409173203212015539
9996256 80 18413670218939130447

> <PUBCHEM_SHAPE_MULTIPOLES>
493.61
16.42
2.63
0.62
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1066.805

> <PUBCHEM_SHAPE_VOLUME>
277.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$