107724
  -OEChem-06042102383D

 75 78  0     1  0  0  0  0  0999 V2000
   -5.5633   -1.7544   -0.9651 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7410    1.5445   -0.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315   -0.9681   -0.3039 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1240   -0.5864    0.9846 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6443   -0.7284    0.8601 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1551    0.1602   -0.3113 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0844   -0.7716    0.1931 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1904    0.0081   -1.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    0.0185   -0.5063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6006   -1.3693    2.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3329   -0.0337   -1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0703   -1.3804    1.6152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3374   -0.3257    2.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1878   -1.3439   -0.6851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3918   -2.4268   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4427    0.0589    0.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2100    1.2081   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050   -0.0824    2.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796   -1.3157   -1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9381    0.2764    0.8218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6109   -1.0969   -0.1240 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7290    1.3645   -1.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234    1.4764   -0.0388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0688   -0.7615   -2.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0172    0.3808   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4444    0.6497    0.4756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8738    2.1286    0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9004    2.9365    1.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9450    2.7338   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0732    0.4787    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -1.7763    0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652    1.2011   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472    0.3097    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807    1.0337   -1.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6356   -0.2060   -2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949   -0.8974    3.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180   -2.3928    2.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5868   -0.9854   -2.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959    0.7488   -2.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519   -2.4076    1.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946   -0.7875    2.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859   -1.1181    2.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8858    0.5853    2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -2.4320   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759   -2.6344   -1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6688   -2.6529   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729   -3.1593   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893    2.1470   -0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8403    1.1034   -2.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3700   -0.0233    2.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7188   -1.3438   -2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1613   -1.4782   -1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570   -2.1771   -0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3412    0.4223    1.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4366   -0.6270    0.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7036   -1.5582    0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1850    0.5253   -1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9890    2.2581   -2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9815    2.4061    0.4322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9969   -0.9024   -2.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125   -1.2837   -2.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8648    0.3138   -2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3156    0.8838    0.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9117    0.8444   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3377   -2.7001   -0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    1.6197    0.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1555    0.0965   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5469    0.2372    1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8722    2.1838    0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7735    2.4781    2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9151    3.0376    0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2884    3.9495    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5966    2.1378   -1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9605    2.8002   -1.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3570    3.7480   -0.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 65  1  0  0  0  0
  2 23  1  0  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 21  1  0  0  0  0
 14 24  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 23  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 25  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107724

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
13 0.14
16 -0.28
18 -0.29
2 -0.68
20 0.14
21 0.28
23 0.28
50 0.15
65 0.4
66 0.4
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 24 hydrophobe
3 27 28 29 hydrophobe
5 3 4 7 10 12 rings
6 3 4 5 6 8 11 rings
6 5 6 9 13 16 18 rings
6 9 16 17 20 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001A4CC00000001

> <PUBCHEM_MMFF94_ENERGY>
89.4204

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.841

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14707208855068032204
10554248 39 18127960928508232071
10674148 151 18333737910423633542
10693767 8 13614246936444338020
10906281 52 17894925048138570198
11456790 92 17821723945160838920
11578080 2 17916595228210259789
11646440 116 16298385768932177404
12011746 2 16128664084869606730
12035758 1 15140681388396163017
12236239 1 18259980496166475098
12788726 201 18260537923082389868
13690498 29 16916492788139374319
13914758 101 18343868805729060346
14251764 18 17821729476719395823
14394314 77 17894911811266415237
14415361 349 11671791498557599396
14849402 71 17677339440627814029
14856354 85 18270119153876089799
15082195 135 17775575238634777808
15183329 4 15984824809745504891
15238133 3 18409161121553161456
1577012 14 18333165068063342019
15840311 113 17969222240362472925
16728433 281 17846227596292983089
16994733 274 18411134744719434025
17913733 40 16443346451495577689
17980427 23 18186805798731185925
18222031 100 13614522939600823822
20105231 36 15502374505314974298
20511986 3 17703784821421502342
21033648 29 17988349451343455850
21130935 74 17894346692048223330
21267235 1 15936401214094520962
21424621 283 18409450271757554403
21521239 73 13686291374849367685
21623969 137 14996284708227089417
21756936 100 18260268568983053283
21781055 127 17822301172144259892
21792961 116 16917075464276237703
21859007 373 17274246271640324824
22122407 14 18188504573887077593
2215653 11 15339121251435685874
22393880 68 16200142231531270279
23559900 14 15338835417246940266
23569914 152 15190529732733686085
23576562 1 16343123853252705585
2838139 119 18337393845808669701
3004659 81 15985104145612581634
3178227 256 15574718001966380964
335352 9 14907907118906244046
3633792 109 17917440774591294070
3882209 13 15692961466228041439
392239 28 16298389084704678829
397830 11 12396591774835202495
4093350 32 18334856104964449226
4098825 35 18343304730420400238
4340502 62 15574713599445281834
465052 167 11963392951177765798
5104073 3 15430580758895934381
5385378 56 17385721361786882394
59755656 215 16128380371776974530
999808 66 13334734630875377537

> <PUBCHEM_SHAPE_MULTIPOLES>
585.07
18.81
2.3
1.97
6.9
1.04
-0.33
15.97
0.1
3.63
0.03
-0.53
-0.28
-1.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1213.802

> <PUBCHEM_SHAPE_VOLUME>
333.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
