134978
  -OEChem-09042107443D

 33 34  0     1  0  0  0  0  0999 V2000
   -5.2113   -1.1874    0.3263 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2903   -2.2045    0.0511 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055   -0.0264    0.4797 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6573    1.3748    0.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2064    1.0927    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9341   -0.2619    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   -0.9964    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358   -0.7544   -0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3746    0.1716   -0.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758    2.0139    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212    1.5462   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669   -0.1940   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7723   -0.3003   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960   -2.2143   -0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2331    2.5406   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732   -0.6002    0.7066 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376   -0.2155    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0653    1.9684   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8019    1.9216    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    3.0745    0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534    0.5388   -0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030   -1.1948   -0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1436   -0.0688   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3194    0.4407   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7723   -1.1713   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071   -2.7961    0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6199   -2.5152   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619   -2.5368   -1.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0393    2.3151    0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862    3.5516   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280    2.5772   -1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0856   -1.3694    1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831    0.2904    1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
134978

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
3
1
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.29
10 -0.15
11 -0.14
13 0.14
14 0.14
15 0.14
16 0.29
2 -0.57
20 0.15
3 0.06
4 0.14
5 -0.14
6 0.09
7 0.42
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
5 3 4 5 6 7 rings
6 5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00020F4200000002

> <PUBCHEM_MMFF94_ENERGY>
44.8616

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.302

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18339076106988245156
1100329 8 13437487776531468459
11132069 177 18200864175335466170
11471102 20 18338794627880130029
12011746 2 18409733980080549831
12032990 46 18410576184180000964
12236239 1 17632296835147941647
12251169 10 18272091638601007283
12553582 1 18339912805314656607
13140716 1 18050841414557938112
13221675 6 18411697707815953262
13380535 21 18195531389517342540
13862211 1 18411131467743919167
14115302 16 17822300144438956318
14252887 29 18202293506123790431
14787075 74 17968944226559995939
14790565 3 18266753543676285333
15196674 1 18338796715487378444
15309172 13 18343864424482831191
16945 1 18339910610770861132
17844478 74 18334858320444581745
193761 8 17979914904389049237
19591789 44 18340208496849628646
20028762 73 17986112040320280199
20261772 1 18272089452394270207
20510252 161 18272930505495558832
20871998 22 18341621382144242991
21029758 27 18261397775213055469
21267235 1 18410863157174052750
21501502 16 18265329500065925352
23184049 59 18270966851043124075
2334 1 18339635629689717524
23402539 116 18343293795354601839
23463225 33 18337952294493654092
23559900 14 17910669866255778630
2748010 2 18268137674143377252
2871803 45 18334853913686810275
350125 39 18411704283268958848
43471831 8 18263076635000682794
465052 167 18336556026838997331
5104073 3 18340478951287970048
7364860 26 18268992166841276436
83771 10 18410857667915561737
8809292 202 18187648071360885018

> <PUBCHEM_SHAPE_MULTIPOLES>
325.27
7.41
2.38
0.74
3.33
0.54
-0.01
-2.49
-0.74
0.54
0.14
0.1
-0.02
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
682.713

> <PUBCHEM_SHAPE_VOLUME>
189

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$