7333760
  -OEChem-04262423233D

 28 29  0     0  0  0  0  0  0999 V2000
   -6.3758   -0.6187    0.6891 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567    0.2776    1.1487 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389   -2.4257    0.2087 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    2.1901    0.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735   -1.6140   -0.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779    0.0800    0.4451 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986   -1.7911   -0.0612 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0737    0.3565    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920    0.9806    0.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115    0.6251    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3750   -1.3090    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912   -1.0892   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183    1.1344    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771    0.7373   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569    1.0284   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060    0.6789   -1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3532    0.2383   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6752   -0.0154    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6219    0.5359   -0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055    1.5215    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4229   -0.0701    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9120    2.2022    0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309   -2.7907   -0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9514    1.7736   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5468    0.9327   -2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0434    0.1166   -2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0410    0.8730   -1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1800   -0.1988   -0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  2  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7333760

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
6
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.06
10 0.44
11 0.5
12 0.62
13 -0.11
14 -0.01
15 -0.29
16 -0.15
17 -0.15
18 0.1
19 -0.3
2 -0.08
22 0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.38
4 -0.57
5 -0.57
6 -0.42
7 -0.49
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 19 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
5 2 14 16 17 18 rings
6 6 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
006FE78000000001

> <PUBCHEM_MMFF94_ENERGY>
46.538

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18261111898174396009
11471102 20 18411974741501009266
12011746 2 18410298024923324045
12236239 1 17346882269324872481
12403259 415 18337381725701292493
12553582 1 18130777954117400841
12616999 72 18334574629697152624
12644460 14 18408323263765045306
12730499 353 18408608084542391202
12788726 201 17560246825336567297
13140716 1 18125148583775111464
13760787 5 18340484469714335079
14386348 63 18040437694292520235
14911166 2 18343301487683324196
15196674 1 18339078186026742537
15537594 2 18273212015048064815
15961568 22 16588031221023114076
16945 1 18341603828623479720
18186145 218 17846768628948358569
200 152 18201430373112390257
20645477 70 18335700490606898554
21267235 1 18341335488015735522
21618674 57 12679467482093873173
23402539 116 13326854422871211097
23402655 69 18271236136876398557
23557571 272 17167861954632325957
23559900 14 17677323888397864266
2748010 2 17980470480216238176
312423 11 18198628735321223882
34797466 226 16805617965925178350
3545911 37 18334860532468783798
4325135 7 17603589659555142423
4340502 62 17240482515882405922
4990 188 17489593355160915900
5104073 3 18340199670712610409
537710 114 18412824673149050408
633830 44 18042117661669909255

> <PUBCHEM_SHAPE_MULTIPOLES>
382.95
12.4
1.87
1.06
5.52
0.79
-0.12
0.4
-0.63
-2.06
0.1
0.6
-0.2
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.143

> <PUBCHEM_SHAPE_VOLUME>
227

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$