2804
  -OEChem-09292112563D

 42 43  0     1  0  0  0  0  0999 V2000
    5.1780    0.8149   -0.5619 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -1.7769   -0.0832 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952    2.5349    0.8071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -2.6892   -0.4235 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361   -1.7872   -0.8549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    0.5150    0.1213 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4824    0.4097   -0.0387 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858   -1.9606    1.5708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5316    0.3720   -1.1837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3671   -0.4190    1.1455 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5709   -1.0834   -1.6855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3516   -1.8855    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957   -2.0574   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9342    0.9923   -1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415   -0.2593    2.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    1.4765    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    1.2977    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943    0.0216    0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5549    2.4145   -0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633   -0.1455   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9239    2.2475   -0.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781    0.9675   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9800    0.9637   -1.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4108   -0.1452    1.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1861   -1.1552   -2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593   -1.3935   -1.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188   -2.2389    0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8187   -2.5221    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1682   -1.8941   -0.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832   -3.0868   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6138    0.4545   -0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3849    0.9908   -2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8855    2.0342   -0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568    0.7843    2.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5989   -0.5910    2.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378   -0.8570    3.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1241   -0.4289   -0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6792   -0.8476    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381    3.4172   -0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444    3.1254   -0.4598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996   -2.5933    2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6791   -1.9754    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 37  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2804

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
32
33
9
12
5
18
28
4
10
16
27
6
15
24
30
3
26
25
17
14
8
7
2
29
11
31
20
22
34
13
21
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 0.27
16 0.54
17 0.09
18 -0.15
19 -0.15
2 1.45
20 -0.01
21 -0.15
22 0.18
3 -0.57
37 0.37
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.42
42 0.42
5 -0.65
6 -0.55
7 -0.42
8 -0.98
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00000AF400000001

> <PUBCHEM_MMFF94_ENERGY>
26.9571

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.538

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18342742935433412359
10764073 3 17610094212259724001
11595378 159 16487260979799242810
12553582 1 18340779147536701098
12596599 1 17988938759580179647
12596602 18 17059778952056353235
12788726 201 18129661890229336257
13224815 77 18202565111233727019
13544653 18 18410296916922261412
13911987 19 17758970606815470733
13944108 23 16530009696163360837
14251757 17 17894352210885506499
14576447 43 18341891935230149132
14787075 74 17774161352828749592
15183329 4 18342729694898747005
15375462 189 18059863920981423185
15537594 2 18200324319500394951
18186145 218 17313099756980684889
200 152 18342175604571358733
20281475 54 18272092703357309865
20645477 70 18408320003642137684
21033650 10 14852168360710530308
21315764 371 16558167393753323982
221490 88 18408890663220039366
22393880 68 18337386144784335790
235170 7 16950564414967381678
23557571 272 17168145688930593661
23559900 14 18410003347418040880
23596394 208 18114179756933809750
23598288 3 17917158186669661105
2838139 119 15358847650386105270
3004659 81 18335695014259527430
312425 83 15285645343952314270
339767 52 18272640234499425438
46194498 28 17678454388678664677
463206 1 18124874818280793839
4921388 177 16588029043458648875
5161694 15 17676200265160947733
59682541 52 18268686429994549759
9709674 26 18188208801116478603

> <PUBCHEM_SHAPE_MULTIPOLES>
425.92
10.67
2.8
1.45
0.43
0.44
-0.56
2.95
2.69
1.72
0
-1.65
0.36
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
865.712

> <PUBCHEM_SHAPE_VOLUME>
249.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$