66558
  -OEChem-10101915283D

 24 25  0     0  0  0  0  0  0999 V2000
   -2.4271   -1.9339   -1.5552 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1860    1.0558   -0.5685 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4963   -2.1440    0.8642 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0206   -0.4838    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5382   -0.1303    0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3226   -0.9790    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2290    0.4989   -0.7463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002   -0.9902    0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204   -0.4972   -0.6012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6155    1.0173    1.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171    0.9752   -0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3884   -0.5138    0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6387    0.3246   -0.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7340    1.8390    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969    0.4690   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455    1.4926    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100    0.9023   -1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573   -1.7526    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380    1.2939    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652    1.7388   -1.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201   -0.9168    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359    0.0692   -1.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8179    2.7476    1.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6163    2.1324   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  2  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66558

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.18
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.57
4 0.09
5 0.09
6 0.4
7 -0.15
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
000103FE00000001

> <PUBCHEM_MMFF94_ENERGY>
49.8493

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 17775006847046897716
11640471 11 18336551529570161081
12236239 1 18409163294959314381
124424 183 15140947483369247748
12491281 212 18335144197794296162
12633257 1 14851902334668301925
12788726 201 18118676862423975482
13583140 156 14346064374005423556
13675066 3 14634862055470976248
14123260 362 18336554875449904956
14144814 61 18113618984555148784
14251764 38 18057038223876248072
14739800 52 18199168742346009968
14897335 6 18260550039179337466
15309172 13 17748829592022943611
15342168 16 17749402467730240813
15669948 3 18201709661418120807
15775835 57 18408605833700089501
16945 1 17917709102356268915
17357779 13 14689996039396049597
1813 80 17684079189624910890
18186145 218 18260268499493319694
18219364 16 16805318915963358831
18534176 82 17203607090599171367
19868273 293 18202844344343036687
200 152 18187925140175838363
20112054 13 17458347420357788556
20300324 65 18202283640567924893
20645476 183 18413384320320094159
20645477 56 17988929955060519009
20645477 70 16950548957865438634
20871999 31 17703781540408970285
21524375 3 18338519638398943011
21713013 43 14692276336091064837
23184049 59 17676489415112321420
23402539 116 18342172301735843926
23402655 69 18410853248494512556
23557571 272 17489307528944315305
23559900 14 17704069573969592138
2838139 119 17317022668962461765
3472631 163 18272655619141449053
4028521 119 18342457023666099733
4340502 62 17531818944406854713
474 4 18113339721397139084
4921388 177 17489597791545537231
5104073 3 17967532402538587664
633830 44 18263648372361966686
74978 22 18187652461170479812
77492 1 18337380569990670835
83771 10 11095879363077634675
9981440 41 17760077815567551128

> <PUBCHEM_SHAPE_MULTIPOLES>
327.14
8.15
1.84
1.22
6.13
0.32
0.09
-3.24
1.86
-1.49
-0.04
-0.09
0.23
-1.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
693.661

> <PUBCHEM_SHAPE_VOLUME>
184.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$