17019827
  -OEChem-04262405573D

 42 44  0     0  0  0  0  0  0999 V2000
   -2.9916   -1.6067    2.6538 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6302    2.0824   -0.0484 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0987   -2.6144    0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3378   -0.7304   -0.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4938    0.6891   -0.1710 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295   -1.6848   -0.0142 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336   -1.1354    0.3128 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809   -0.2579    0.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479   -0.1028    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1215    0.9547   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328   -1.6329    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157    1.2622    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122   -0.5825   -0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648   -1.1967   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3736    1.8428   -0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8603   -3.0024    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9840    1.8503   -1.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    1.9621    1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3078   -1.3992    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5387   -1.0507   -1.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5196    3.1382   -1.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    3.2498    1.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6871    3.8379    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6248   -1.4558    0.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8556   -1.1072   -1.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8986   -1.3100   -1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5798   -2.0004    0.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999    2.0117    0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8257    2.7480   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158    1.6282   -1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4432   -3.1309   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1336   -3.8142    0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5459   -3.0485    0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427    1.3316   -1.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018    1.5166    2.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390   -0.9161   -2.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8019    3.5981   -2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490    3.7946    2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1031    4.8411    0.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4509   -1.6134    1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686   -0.9989   -2.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9238   -1.3554   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 13  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  2  0  0  0  0
 18 35  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17019827

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
7
6
8
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.11
10 0.62
11 0.62
12 0.03
13 0.69
14 0.1
15 0.3
16 0.3
17 -0.15
18 -0.15
19 0.11
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.4
3 -0.57
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
5 -0.42
6 -0.42
7 -0.6
8 0.03
9 0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0103B3B300000001

> <PUBCHEM_MMFF94_ENERGY>
102.5198

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16603537908609311585
104564 63 18412824655853143173
1100329 8 17397538710782990282
11045515 52 18410287051941200999
11578080 2 17488157384226857593
12236239 1 17703515497149981683
12422481 6 17911829910909200465
12553582 1 18341893047278603286
12788726 201 18263350426554636075
13004483 165 18341324522789869755
13134695 92 18127408071891550973
13140716 1 18050285070823569114
13149001 5 16978734731926350359
13544653 18 18339082691363111421
13911987 19 18045794643454674844
14178342 30 18195232331434879602
14251757 17 17531516668259924759
14790565 3 17977398452886422772
14840074 17 18129392642512275286
17357779 13 18409440410396565581
17492 89 18340202969385331646
1813 80 18200329825954404245
200 152 18341890805321434182
21033650 10 14635422703148380446
21236236 1 18338798906221548710
21641784 216 18261689124599415044
221357 26 18336528509431444655
23175994 123 18261394515923305535
23526113 38 17969496186119264507
23558518 356 18189059694008850104
23559900 14 18267571430324332704
25147074 1 18263085423157423662
266924 87 18408881845584024836
283562 15 18410009918664944618
3027735 51 18338796693844282899
3380486 145 18045513159788127467
350125 39 18411424990652274488
352729 6 17841431427729397976
46194498 28 17460869846693713775
463206 1 18268983370379002646
5104073 3 18267015060825604498
5171179 24 17916289701528215129
57527295 17 18116968080342689999
70251023 43 18341607084172351315
7164475 11 18340765953623852284
81228 2 18334570197053942297
9709674 26 18336548205571591478

> <PUBCHEM_SHAPE_MULTIPOLES>
508.46
8.85
4.05
1.53
4.54
3.26
0.52
-5.88
-1.51
-0.24
0.48
-2.38
-0.28
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1099.045

> <PUBCHEM_SHAPE_VOLUME>
284.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$