6869278
  -OEChem-05102418433D

 36 38  0     0  0  0  0  0  0999 V2000
    1.0354   -2.8963    0.9740 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924   -3.9145   -0.3468 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9381   -1.2109    0.0739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    2.8980    1.0408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753    1.5950    0.9159 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200   -0.4398   -2.0149 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401   -1.8050   -2.0405 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0466   -1.2080    1.4075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7041    1.2470   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8146   -0.1302   -0.7462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319    3.3930    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    2.3403   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0215   -2.3125   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976    4.7982   -0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088   -0.0513    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095   -1.2688    2.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0251   -0.1785    1.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3993   -1.3357    1.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4877   -0.0425    1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3613    0.0630   -1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7192    0.0800    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928    0.1856   -1.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7719    0.1938   -0.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4939    2.3565   -1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022    3.3901    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608    5.4715   -0.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1683    5.0417    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2177    4.9985   -0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9689   -2.3043   -2.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8716   -1.2913    3.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860    0.7685    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634   -0.1298    2.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4517    0.0570   -1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6372    0.0867    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337    0.2742   -2.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7306    0.2891   -1.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 24  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6869278

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
9
4
10
2
11
7
5
12
13
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.14
10 0.6
11 -0.33
12 -0.15
13 0.5
14 0.18
15 0.03
16 0.38
17 -0.18
18 0.15
19 -0.15
2 -0.38
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.15
25 0.27
29 0.37
3 -0.06
30 0.06
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 0.3
5 -0.71
6 -0.51
7 -0.37
8 -0.51
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 4 donor
1 5 acceptor
1 7 donor
1 8 acceptor
3 3 6 10 cation
5 3 6 7 10 13 rings
5 4 5 9 11 12 rings
6 15 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
0068D11E00000001

> <PUBCHEM_MMFF94_ENERGY>
82.5537

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

> <PUBCHEM_SHAPE_FINGERPRINT>
11582403 64 15831342826104056032
11640471 11 17897712176786483528
12173636 292 18267300928588162909
12539773 59 18041287650581639966
12788726 201 18262257589084933460
128993 33 17903081031946044620
13009979 54 17825634877649858970
13149001 5 17612578334495213963
13583140 156 14345796033408027480
13681431 1 17766259248152431757
14142880 1 17967816024476719261
14713325 29 18341059557688914414
14787075 74 17894917339072973355
14955137 171 18120114998390375219
15534591 1 18265054634869927016
15664445 248 18125993004289158087
1813 80 17841997981276906215
18785283 64 17257667611867895265
18981168 100 17387701500555542814
20600515 1 17692202660518313825
21524375 3 18048314444647943201
22907989 373 18042423480991025038
2306618 200 17095522928482606554
23419403 2 17029670067818777323
23557571 272 18200299056729476618
23558518 356 17829603955891148619
24893989 43 15682145819829168469
35225 105 18262531294349741764
394222 165 17027654298132867937
469060 322 18263383480317322945
531348 171 18269006315059324182
6438718 38 18339939129396099488
6786 2 17697627414634858539
81228 2 18272642468003705925
84936 31 16834865241786422195

> <PUBCHEM_SHAPE_MULTIPOLES>
449.16
6.17
4.76
1.77
9.8
4.18
-0.22
-1.37
-1.45
-5.12
0.32
-0.17
-0.66
-0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
954.641

> <PUBCHEM_SHAPE_VOLUME>
254.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$