70496919
  -OEChem-04242420573D

 24 25  0     0  0  0  0  0  0999 V2000
   -5.5411   -0.5817    0.0335 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1711    2.5188   -0.1963 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850   -0.9851    0.0791 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    2.7736   -0.2084 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351   -3.0806    0.2497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654   -0.0204   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    0.1588   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9344    1.4205   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217    1.5146   -0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8347    0.5719    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6802   -0.7861   -0.9932 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0914    0.3602   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4306   -0.8541    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186    0.3984    1.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641   -0.9597   -0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8333   -0.3674    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -2.0816    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747    1.1676    1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974   -1.2527   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1764    0.4115   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8054    0.8646    1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297   -1.5584   -1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9573    2.8397   -0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867    3.6123   -0.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 17  3  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70496919

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 0.38
14 -0.15
15 -0.15
16 0.18
17 0.48
18 0.15
19 0.15
2 -0.19
20 0.15
21 0.15
22 0.15
23 0.4
24 0.4
3 -0.62
4 -0.9
5 -0.56
7 0.31
8 0.19
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0433B29700000001

> <PUBCHEM_MMFF94_ENERGY>
51.4063

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18337954592406840844
10989021 7 18411417267820787962
11471102 20 18336264638586962156
11578080 2 17700378512844987121
12107183 9 18053109419700079817
12236239 1 18060703913684380705
12403259 327 15410596065556694382
12553582 1 18266737983347180750
13009979 54 17916877806888135602
13533116 47 18411983581240335763
13760787 19 18128819827425117767
13955234 65 18410856607090171778
14178342 30 17982431991516479898
14576447 43 18270395113196452695
15042514 8 17545318584404956298
15279307 12 18127692836332954806
15375462 189 18131073787538644683
15442244 35 18341052904367542553
15669948 3 17346034601499052079
16945 1 18408323311183810272
1813 80 18197227957787434654
19026448 4 17967248724370039447
19422 9 18343867710296284539
19784866 34 18122344854889090604
200 152 18272083899254315779
20279233 1 17023181660571274169
20559304 39 18201721764477575480
20645477 70 18333726927306423947
20871998 22 18338513024455379090
21267235 1 18342468044631101223
21296965 67 18265330612652502042
221490 88 18262807374895202715
2255824 54 18411422825856849558
23048698 100 18341617044438121145
23463225 33 18343302548091717023
23557571 272 14405192772257731451
23559900 14 18410290324168652235
23598291 2 18200046052837770001
2748010 2 18122046617076484132
3071541 37 18262242230708923548
312423 11 18341910562371274017
474 4 18193840576778273360
5104073 3 18272656744860101171
54173680 148 17689152314778591312
7364860 26 18413107282012756528
77492 1 18060703913705479705
7970288 3 18191864513855143810
8272917 22 18410015472020592133
84936 182 17986109836489854160
9981440 41 17692237951964340376

> <PUBCHEM_SHAPE_MULTIPOLES>
329.51
8.39
2.46
0.86
7.19
0.02
0.01
3.12
0.38
-4.09
-0.04
0.57
0.04
-0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
711.144

> <PUBCHEM_SHAPE_VOLUME>
182.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$