70193078
  -OEChem-04252403133D

 36 38  0     0  0  0  0  0  0999 V2000
    6.5524   -2.2397    0.1764 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2437   -0.3183    0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5728   -2.5275    0.4370 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2498    0.2821    0.0186 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281    1.6734   -0.1874 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0063    2.6636   -0.2578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433    1.2503   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    0.1429    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3391    1.0928    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6662   -1.1132    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912   -0.1739    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -1.2779    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    1.5347   -0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    2.4884   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1803    0.7431   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4094    1.1279    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9941   -0.5641   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4524    0.2058    0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370   -1.4864   -0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661   -1.1014    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0277    0.8676    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8477   -3.2702   -0.7492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9358    1.9948   -0.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253   -1.9891    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068    3.4023   -0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    2.6452   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670    2.1433    0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0713   -0.8955   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047    0.5196    0.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8812   -2.4991   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8476    1.5581    0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8887    1.3439   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0787    0.5662    0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2629   -4.2390   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275   -3.4400   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5818   -2.7472   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  2  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 26  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70193078

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.15
11 0.08
12 0.08
13 0.72
14 0.16
15 0.1
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.18
21 0.28
22 0.28
23 0.15
24 0.15
25 0.15
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
4 -0.62
5 -0.6
6 -0.62
8 0.31
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 acceptor
4 4 5 6 13 cation
6 15 16 17 18 19 20 rings
6 4 6 7 8 13 14 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
4

> <PUBCHEM_CONFORMER_ID>
042F0FB600000002

> <PUBCHEM_MMFF94_ENERGY>
91.6782

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.632

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18271512166752164400
10622 236 17842541123010314935
10670039 82 10663830710556762938
10693767 8 17695049395372286287
11524674 6 17275100609175816231
12236239 1 17603307050501544933
12555020 224 18409721873089839255
12596602 18 13973672923803270606
12760667 363 18341328907545147692
13402501 40 18412265012956149822
13862211 1 18410575085216966925
14341114 176 18410858742121583368
14420673 8 18409452448953026123
14790565 3 17835242238702787705
15042514 8 18336550508148419619
15196674 1 18410575132182175170
15352361 1 18410012160759094710
17492 89 18122063375812565387
17857418 61 18410572881719584354
1813 80 17458346355427692612
19141452 34 18413110580436870087
20374829 77 18408322193985794298
20403669 9 18412268298626983654
21267235 1 18335147466021789176
21279426 13 18265331695126926181
22122407 14 15841555201408148387
23402539 116 18412258471599411551
23522609 53 18121534326310727348
23559900 14 18339918311521109752
26918003 58 18130788957986890272
3004659 81 18113058225399097276
316301 35 18337667500462415250
335352 9 18409449181268598797
4073 2 18187650262479709562
4214541 1 18338235964568132496
4325135 7 18187370935350760604
5104073 3 18271812366446479170
559249 180 18261391075111325401
5924683 9 18129659824334008503
59755656 215 18335984147448140158
6138700 20 18335421227754376251
633830 44 17096085913107268881
67856867 119 18189620613029030676
7970288 3 18194960970558557278
9709674 26 18262242251914643738

> <PUBCHEM_SHAPE_MULTIPOLES>
427.94
14.45
2.95
0.7
9.1
1.13
0.02
7.28
-1.33
-1.46
0.38
0.08
0.11
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
925.15

> <PUBCHEM_SHAPE_VOLUME>
236.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$