6403504
  -OEChem-05201300273D

 37 40  0     0  0  0  0  0  0999 V2000
    3.2714    0.1984   -2.6431 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3251    1.0402    0.2097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838   -1.1425    0.0795 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7930   -0.6792    0.1320 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3272    1.1178    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    1.5959    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5069   -0.2609    0.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8037   -0.9002   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126    0.6533    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3964    2.0287    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    2.9807    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511    3.4022    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420    3.8773    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847   -1.1931   -1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4726   -1.2240    1.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809    0.0437    0.2304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6349   -1.8095   -1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7227   -1.8405    1.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3038   -2.1333   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8147   -0.4527   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869   -0.4405    1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7791   -1.4589   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   -1.4467    1.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1974   -1.9560    0.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4314    1.6994    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381    3.3782    0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815    4.1020    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6534    4.9467    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -0.9473   -2.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333   -1.0026    2.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0874   -2.0375   -2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2437   -2.0926    2.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2771   -2.6133   -0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2660   -0.0463    2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158   -1.8679   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9770   -1.8334    2.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9483   -2.7394    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6403504

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
12
15
14
17
18
9
16
11
6
8
2
7
10
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.11
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.17
20 0.11
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.31
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.31
7 0.31
9 0.39

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0061B5B000000001

> <PUBCHEM_MMFF94_ENERGY>
86.2594

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.475

> <PUBCHEM_SHAPE_FINGERPRINT>
10254770 206 16461073567859564178
10411042 1 18410854395366662619
11543360 7 15936408995873712395
11545043 162 18130219334308704690
11578080 2 17416666116530367225
11991303 11 17898291607104738477
12166972 35 17749390381597454318
12363563 72 18411139164224684015
12422481 6 17775017756137404479
12553582 1 18340212989248146871
12760667 363 18408038507307109435
12788726 201 18335713740622892810
12892183 10 14908190758578347783
13009979 54 18187091603019294540
13052359 8 18192426364596941601
13134695 92 18266453407477519805
13140716 1 18412543189087163521
13544653 18 18336543910419282845
13583140 156 17630872821355381334
14848178 96 8142097458761694678
14866123 147 18338517418375669929
15042514 8 18338799996837663737
15131766 46 16300960855071302397
15885798 251 18412545435312172419
16752209 62 18334854987650343026
17349148 13 18113623365274545838
17492 89 18338235964853124970
17539 30 18339353068434980037
1813 80 18200603599986077213
18222031 100 18271245027342695519
20832881 197 18261670463361645555
21065201 7 18197773298601483594
21304303 282 17759495812943987045
2132832 1 18186522099003984076
21478907 32 18411134723518624369
21703447 108 18337940277702960440
21781051 124 17830767277648126961
22182313 1 18266999817285465869
22950370 63 18337400430083094867
23175994 123 18335418028262151503
23536364 44 18263622023560402845
23557571 272 18200880547951291348
23559900 14 17458619076981329339
23845131 108 17408257867334024153
25222932 49 17906739455034861606
3004659 81 17894909642059484106
3027735 51 18337671897807436563
3091708 16 9207584712275583521
312423 11 18260277338884193980
314173 85 18341894112535870995
34797466 226 15936976361343950487
44062 13 18124881157810537894
463206 1 18262795293226448395
5104073 3 18270673178638803664
57527293 21 17703784851601973678
7164475 11 18336270054988992060
7970288 3 18410571829300525635
9658208 31 17769667394622256040

> <PUBCHEM_SHAPE_MULTIPOLES>
484.02
11.17
3.57
1.52
2.39
4.06
-0.74
-11.38
-0.08
-3.12
0.36
1.38
-0.56
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
1071.005

> <PUBCHEM_SHAPE_VOLUME>
265.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$