9555274
  -OEChem-05062422453D

 30 32  0     0  0  0  0  0  0999 V2000
    6.7619   -0.6663    0.3337 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3776    0.6488    0.2578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3064    1.6828   -0.1300 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0602    0.4696    0.4940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107    2.9963    0.1337 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136   -0.3484    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5092    0.3226   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    1.8429    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2201   -1.7372    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6916   -0.4201   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065   -2.4606    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213   -1.8156   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1894    0.0850   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7656    0.3169   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0344   -0.0408   -1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -0.0125    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3979   -0.2647   -1.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678   -0.2363    1.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9147   -0.3623    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -2.2383    0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6404    0.0714   -0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3818   -3.5454    0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5268   -2.4051   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3917    0.3517   -1.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7565    3.8990    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100    3.0158    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458    0.0329   -2.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    0.0806    1.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0441   -0.3608   -2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546   -0.3103    2.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9555274

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.11
10 -0.15
11 -0.15
12 -0.15
13 0.09
14 0.3
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.11
2 0.51
20 0.15
21 0.15
22 0.15
23 0.15
24 0.06
25 0.4
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.65
5 -0.88
6 -0.15
7 0.23
8 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 4 acceptor
1 5 donor
4 2 3 5 8 cation
5 2 3 6 7 8 rings
6 13 15 16 17 18 19 rings
6 6 7 9 10 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>
2

> <PUBCHEM_CONFORMER_ID>
0091CD4A00000001

> <PUBCHEM_MMFF94_ENERGY>
54.3996

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.627

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18270380712962010842
10595046 47 18334016095244502652
10616163 171 18409732854509338091
11046707 91 18408887360379658643
11315181 36 18259704506200423028
11370993 144 16845026618838544167
11552529 35 14332545903963374261
11796584 16 18198063569829913622
12107183 9 17541370246892177928
12236239 1 17821729429627528462
12553582 1 18336549412610259227
12616971 3 17603879883580896572
13167823 11 18187082849791627122
13288520 33 18410855468823701867
13583140 156 17916855847126402710
13862211 1 18338796831947984743
14251740 79 16588594230826762339
14386348 63 17775569740780752134
14910302 57 18267314127312977014
15880784 105 16702016530322492071
15961568 22 18263921210946279628
17349148 13 17748826315332097058
17834072 33 18186804695140920076
17844677 252 18342461448062611648
17870717 6 18341061752221790175
18927931 339 18413110567246370663
19141452 34 17703230732434031487
19489759 90 18409728443767277034
200 152 16950279602901074660
20374829 77 18340768230093844471
21033648 29 16987985121035317304
21054139 6 18040432218241509562
21065201 7 18341895130727813698
21079973 296 18272651268043353938
21267235 1 18335143128711780571
21426921 1 18409448046748684605
21728266 224 18335411357719076578
22646028 1 18040434399678142006
2297311 6 18341901791763166916
23402539 116 18407755928322927933
23557571 272 18202002092819720648
23559900 14 18338508746146050816
26918003 58 17418095424988597410
29717793 49 17894351064725473366
3004659 81 18040711506393745670
314173 85 18272941548130289427
335352 9 18410007754929712453
34797466 226 18059308651252629164
4214541 1 18409729539010421672
5104073 3 18342463685112728480
559249 180 18187078417000346651
573450 72 18260824869678039552
602551 16 18412826897905355282
67856867 119 18188494704537404860
7471813 234 17603307059761555860
7495541 125 18060136574838957064
9709674 26 18271814466680608030

> <PUBCHEM_SHAPE_MULTIPOLES>
377.03
13.32
2.05
0.98
13.8
0.57
-0.12
-5.31
0.13
-3.49
0.13
1.18
-0.05
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
816.462

> <PUBCHEM_SHAPE_VOLUME>
212

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$