27020
  -OEChem-04262410253D

 37 41  0     0  0  0  0  0  0999 V2000
    2.2199   -4.1359   -0.7277 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203   -4.1368   -0.7245 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3534    0.3798    0.8546 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3537    0.3811    0.8511 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    1.3801    1.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002   -2.1637   -0.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    3.5731    2.3714 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7128   -2.5128   -0.0229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7136   -2.5116   -0.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6630    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    1.7921   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2587   -0.1791    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -0.1788    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    2.9989    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806   -1.5241   -0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808   -1.5239   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    2.7439    1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    1.7697   -2.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5260    0.3624    0.5655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262    0.3631    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    4.2199   -0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358   -2.3056   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362   -2.3055   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6781   -0.4193    0.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6784   -0.4187    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.9887   -2.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830   -1.7529    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5834   -1.7526    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    4.2056   -1.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    1.4066    0.8588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    1.4075    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.8333   -2.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    5.1568   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    2.9965   -3.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    5.1427   -2.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4575   -3.4093   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4796   -1.9584    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 27  1  0  0  0  0
  8 36  1  0  0  0  0
  9 28  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  2  0  0  0  0
 12 15  1  0  0  0  0
 12 19  2  0  0  0  0
 13 16  1  0  0  0  0
 13 20  2  0  0  0  0
 14 17  1  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 23  2  0  0  0  0
 18 26  1  0  0  0  0
 18 32  1  0  0  0  0
 19 24  1  0  0  0  0
 19 30  1  0  0  0  0
 20 25  1  0  0  0  0
 20 31  1  0  0  0  0
 21 29  1  0  0  0  0
 21 33  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 34  1  0  0  0  0
 29 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27020

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.11
10 0.71
11 -0.14
12 -0.14
13 -0.14
14 0.09
15 0.08
16 0.08
17 0.63
18 -0.15
19 -0.15
2 -0.11
20 -0.15
21 -0.15
22 0.11
23 0.11
24 0.11
25 0.11
26 -0.15
27 0.08
28 0.08
29 -0.15
3 -0.11
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.45
37 0.45
4 -0.11
5 -0.43
6 -0.17
7 -0.57
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 hydrophobe
1 2 hydrophobe
1 3 hydrophobe
1 4 hydrophobe
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
5 5 10 11 14 17 rings
6 11 14 18 21 26 29 rings
6 12 15 19 22 24 27 rings
6 13 16 20 23 25 28 rings
6 6 10 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000698C00000001

> <PUBCHEM_MMFF94_ENERGY>
85.5255

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.119

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18343308047216587889
10165383 225 16683200257181642124
10940486 97 18339644572007053831
1100329 8 18198624521715811066
12035759 4 18118717432958463804
12422481 6 17973415949120015640
12788726 201 17897162425251550738
13004483 165 18261949644187581458
13140716 1 18342451560937535714
133893 2 17681828849650887747
13681431 1 18115884042648234956
14223421 5 18196371425355083274
14790565 3 18052541259883139568
14955137 171 18193863606308038106
15131766 46 15121498235572191762
15664445 248 18266201550521098684
1601671 61 18410857697816672547
17980427 23 18060138769419467855
1813 80 18113900476411028688
18336668 15 18337670944034182345
20028762 73 14957174405645559038
20600515 1 18412271644016455055
20642791 178 18047760574218182717
20739085 24 18336837479944907906
21033648 29 18272358742854497241
21285901 2 18265328413492155303
22907989 373 18044942264297786940
23366157 5 17901095644595511427
23419403 2 18124848360923541220
23559900 14 18049151469914036859
3178227 256 18337688464297975363
3380486 145 18408317791802675415
350125 39 18196658393816368786
4409770 3 17973424534510888679
46194498 28 17824528902417873791
469060 322 17459767912134981720
6443956 14 18340770437369255707
7399639 24 18339349796001767978
81228 2 18045238058447561522
9981440 41 17049016769747049154

> <PUBCHEM_SHAPE_MULTIPOLES>
591.23
7.61
6.09
1.63
0.01
1.4
0.51
-6.16
-2.7
0
2.57
0
2.25
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1291.522

> <PUBCHEM_SHAPE_VOLUME>
334.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$