69876103
  -OEChem-04192416043D

 32 34  0     0  0  0  0  0  0999 V2000
    1.9870    0.6039   -2.5086 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187    0.0353   -2.4891 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712    0.1423    0.2362 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5376   -2.8408    0.0931 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -0.4319    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298   -0.6983    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0395    0.5235    0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275   -0.0505    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1660   -1.7999    0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229   -2.0787    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523   -2.6322    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5783    1.0518   -0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478    0.9144    1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2925    0.3205   -0.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096    0.1988    1.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6254    1.9710   -0.8807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951    1.8336    1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5397    0.9407   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4568    0.8191    1.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338    2.3619    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1219    1.1900    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -2.3745    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0969   -2.7219    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609   -3.7132    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    0.5141    2.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7060   -0.0827    2.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570    2.3927   -1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909    2.1381    2.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0718    1.2362   -1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101    1.0134    2.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492    3.0775    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0929    1.6729    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4 22  3  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  2  0  0  0  0
 17 28  1  0  0  0  0
 18 21  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69876103

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
16
11
14
12
13
15
7
10
9
5
6
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 -0.15
11 -0.15
12 0.18
13 -0.15
14 0.18
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 -0.15
22 0.48
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
4 -0.56
5 0.31
6 0.31
9 0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
042A398700000001

> <PUBCHEM_MMFF94_ENERGY>
67.3076

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18190486984650688156
10483366 6 14464364931563422913
10498660 4 18342741857597399529
11543360 7 15841272644215819977
11582403 64 16628242633420203226
11595378 159 14779270795618301063
11725454 13 16986848350698253744
12035758 1 18189313712051181922
12236239 1 17631441273251566523
12403259 118 17458625678815776141
12422481 6 17897136140753345192
12633257 1 16081087078411475317
13134695 92 18193548961626311622
13140716 1 18409167701243125107
13224815 77 18333453157669490067
13464514 151 18059583520126078320
13965767 371 18040987501398706468
14178342 30 18192150614642506866
14341114 176 15502371240180330260
14848178 96 18271242823908746840
15163728 17 18120671364148310668
15342168 16 18408324406379495341
17980427 23 17630582588761363194
1798214 55 18410577322436369041
1813 80 17770507426112126342
18186145 218 18343029882229970013
18785283 64 18333454218426568778
19752476 56 17846506910947810304
19784866 34 18342175604587085849
204376 136 18408884074782450969
21033648 29 17822283540337924837
21864079 5 17845670148576970889
22122407 14 17983596121708492521
22149856 69 18189071858690829673
22182313 1 17749940060249266838
23419403 2 17976791248427766342
23559900 14 16588594080671678523
283562 15 17762328515447712386
350125 39 18265902345555866712
4280585 95 14329520989042653588
469060 322 18046916154321886619
474 4 18341323431699326339
495365 180 18412260610298017571
5104073 3 18335711511999103859
5895379 119 16629133039690119968
6049 1 17458911418568053911
633830 44 18129946805437674092
6823239 73 17095819714859459326
7097593 13 15936679454196038144
7808743 9 18047198719856630924
9862522 239 17823398552202030940
9971528 1 17843960356377342058
9981440 41 17984400100256013922

> <PUBCHEM_SHAPE_MULTIPOLES>
446.53
9.29
2.71
1.84
6.1
1.83
-0.99
-6.02
1.27
-3.27
0.36
0.39
-0.76
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
971.061

> <PUBCHEM_SHAPE_VOLUME>
240.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$