1358655
  -OEChem-04182423473D

 37 39  0     0  0  0  0  0  0999 V2000
   -4.0853    0.7411   -3.4377 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2354    0.6836   -0.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1003   -3.9248    0.3907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1373    1.4395    1.7461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261   -0.5019    2.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2008   -0.6195    0.0108 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265   -1.9908    0.2059 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2095   -1.7100    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8247   -0.3678   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1926    0.3455   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2564   -2.7283    0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0918   -1.9551    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024   -0.9235   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6381   -0.2292    0.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336   -0.6343   -1.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575    1.6900   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5394   -0.0145    0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6050    0.7540    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5006    0.3489   -1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0362    1.0431   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8559    2.6614   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5379    0.9567   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960    2.2947   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764    2.6412    2.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603   -2.3656    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715   -2.9667    0.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1161   -1.1758   -2.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8510    2.0669   -0.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561   -1.0409    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7911    1.8107   -0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915    3.7037   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5817    0.6721    0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734    3.0509   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7407    0.0444    2.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894    3.0442    3.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250    3.3816    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328    2.4436    2.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  2  0  0  0  0
  4 18  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 17 22  2  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 30  1  0  0  0  0
 21 23  2  0  0  0  0
 21 31  1  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1358655

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.11
10 0.12
11 0.62
12 -0.18
13 0.03
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 0.11
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.28
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
4 -0.36
5 -0.53
6 -0.18
7 -0.43
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
11

> <PUBCHEM_CONFORMER_ID>
0014BB3F00000001

> <PUBCHEM_MMFF94_ENERGY>
87.5913

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 8574445248183833176
11049842 53 15406975210842013591
11370993 144 15647596900946144872
11640471 11 17916877811420245697
11725454 13 17169524399202264199
12390115 104 18264785409619804108
12549972 3 16445594823814557987
12788726 201 17560790027710771783
13103583 49 12973880386327175604
13134695 92 17757543067044391383
13402501 40 17677031487145919557
13544653 18 10591770900088550906
13583140 156 16660912383403116976
13590594 115 17690285902614084274
14468879 13 17531792577096443197
14790565 3 18337685186800370124
14848178 96 18338791316824692420
14950920 106 14056995070534746084
15295992 7 17317039144313797461
15475509 8 17841170865798200246
15842332 3 17916290650842126495
1813 80 17481149998860249630
19784866 34 18411703188078133050
20739085 24 18115603556136533676
21033648 144 18260260871810652926
21033648 29 17969486264571140148
21033650 10 17487367978081507128
21713013 43 14548730750867210109
21756936 100 18060147556410917435
21864079 5 18200323099961817401
22122407 14 17907031582079138313
23559900 14 16155112668950210778
27216 239 17968377952454497843
283562 15 18121497126892140451
312425 83 17060073548622948772
314194 84 9439399147095557244
350125 39 18120378906496839219
38570 142 18056788488279793728
4169191 19 18196086875841782256
474 4 18411138021826712978
4921388 177 14620801522044130485
5104073 3 18189048871609266608
6034566 193 18044674219752856460
6328613 192 18265339585667969252
633830 44 18272100374432443470
7288768 16 18261407645295529809

> <PUBCHEM_SHAPE_MULTIPOLES>
466.41
10.88
3.14
2.02
8.01
1.65
0.8
-8.58
1.96
2.03
-0.83
-4.89
-1.24
-1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1008.368

> <PUBCHEM_SHAPE_VOLUME>
261.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$