65514264
  -OEChem-04242414093D

 34 35  0     0  0  0  0  0  0999 V2000
   -4.2628    2.7547    0.3701 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.7320    0.0494   -0.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804    1.5939    0.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2212   -0.5813   -0.0184 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5430    1.1053   -0.5402 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7975   -1.0357    0.1916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061   -0.4137   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632   -0.1004    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    0.3963    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1601    0.8526    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367   -1.5133   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2046    0.7443   -0.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3755   -0.0804   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922    0.2327   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5448    1.0193    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8214   -1.3467   -0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4373   -1.4122    0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7592   -1.8273    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    0.6998   -0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4895   -1.1371   -0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -1.5334   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681    1.7406    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0178   -2.5056   -0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    1.7711   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3981   -2.2485   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -2.1115    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -2.8383    0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3306    2.0965   -0.5764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414    1.5321   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2502    0.3955    0.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0676   -0.1293   -1.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5460   -0.8484   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3586   -1.8631    0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2849   -1.5662   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  2  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 17  1  0  0  0  0
 10 15  1  0  0  0  0
 10 22  1  0  0  0  0
 11 16  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  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
 18 27  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65514264

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.11
10 -0.15
11 -0.15
12 -0.15
13 0.08
14 0.41
15 0.11
16 -0.15
17 -0.15
18 0.16
19 0.37
2 -0.36
20 0.28
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
3 -0.57
4 -0.55
5 -0.87
6 -0.62
7 0.12
8 0.09
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
3 5 6 14 cation
6 6 8 12 14 17 18 rings
6 7 10 11 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
4

> <PUBCHEM_CONFORMER_ID>
03E7AB1800000002

> <PUBCHEM_MMFF94_ENERGY>
78.6288

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.595

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18408885126711873659
10912923 1 18261952955475316248
10968037 39 18408323311194320943
11315181 36 18187368761158292061
11524674 6 15626224650118706951
12107183 9 17760926238668584771
12236239 1 18334857194973142267
12390115 104 17987530221409303209
12403259 415 17632567250029984001
12516196 113 17989203763388685760
13073987 5 18409448050990371953
13167823 11 18409727335523588747
13288520 33 18273215318246887885
13533116 47 18410851040618000667
14123256 10 18408041836191093644
14251718 22 18410856572529966223
14251764 18 18411418414519105259
14528608 73 18409732885254058660
15042514 8 18269552905461605439
15048467 5 18113899377289810804
15196674 1 18338797814577000155
15242433 33 18410011039693807982
17834072 33 18410853274111211886
17844677 252 18413113852764574040
18335252 98 18113624525501376107
200 152 18273492382118229187
20645477 70 18336826394956557258
21033648 29 15051443865124035539
21065198 48 18336263453165276642
21150785 3 17846499270337861268
21236236 1 18341331103149440969
21267235 1 18341055194038570979
21315763 28 18410855460808741284
2297311 6 17846504737894675361
23402539 116 18272643546673305461
23402655 69 18409730643112246978
23557571 272 18202289090929097733
23559900 14 18269267022972366177
300161 21 18333725827847283846
3004659 81 18335702694384044162
335352 9 18341889702643694773
34797466 226 17489313027062000244
350125 39 18412544302200714817
3545911 37 18335701667158470454
4073 2 17895201038700773442
4214541 1 18411417272290023473
4325135 7 18334295383692443876
474 4 17676212411481616972
5104073 3 18336825299322607688
542803 24 18273214187984758218
559249 180 18267297638754393171
6327066 14 18047186359510874901
77779 3 18409448063870161290

> <PUBCHEM_SHAPE_MULTIPOLES>
390.85
16.02
2.05
0.7
6.47
0.72
0.01
0.91
-2.43
-1.74
0.22
0.17
0
-1.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
816.574

> <PUBCHEM_SHAPE_VOLUME>
227.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$