70678513
  -OEChem-05092412043D

 28 29  0     0  0  0  0  0  0999 V2000
   -6.9799    1.2516   -0.0665 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5803   -2.4700    0.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1548    1.6316   -0.0970 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7596    1.5785   -0.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531   -0.4363    0.0095 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4575    1.5858   -0.1073 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489   -0.4892    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6980   -0.6326    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -1.1688    0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273   -1.2460    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    0.9935   -0.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -1.2259    0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016   -0.5325    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776    0.7122    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7948   -1.4156   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6986    0.9536   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537    1.2737    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0712   -0.8541   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2506    0.4905   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968   -2.2540    0.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218   -2.3100    0.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3676    0.5076   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504   -0.9129    0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4730    2.6001   -0.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    1.3577    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733   -2.4650   -0.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2782    2.3213    0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9154   -1.4779   -0.6271 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 16  2  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 23  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70678513

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.11
10 0.62
11 0.62
12 -0.18
13 -0.15
14 -0.15
15 -0.15
16 0.69
17 -0.15
18 -0.15
19 0.11
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.37
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
4 -0.57
5 -0.49
6 -0.49
7 0.03
8 0.03
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 5 6 7 10 11 16 rings
6 8 14 15 17 18 19 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>
5

> <PUBCHEM_CONFORMER_ID>
043677F100000001

> <PUBCHEM_MMFF94_ENERGY>
60.1464

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.636

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17905043648003129298
10595046 47 18413668028511077791
11471102 20 18409449211243555774
11578080 2 13624686911414820636
12107183 9 17764311643571010651
12236239 1 18272931630803097471
12403259 415 17822568309828721823
13073987 5 18409168809718733427
13167372 99 18269839718723598721
13167823 11 18413105061235693839
13533116 47 18201998781273153035
13785724 45 17764026861528549602
14341114 176 18409455769416004171
14528608 73 18342458170685748254
15183329 4 18342179933824189321
15196674 1 18410856551392772345
17834072 33 18341893012813311511
18335252 114 18338505341260508085
18335252 98 18336833087074728483
200 152 18131067147793686723
20157964 124 18411419479919011879
20281389 69 18187927232215178261
20645477 70 18342178830508731054
21267235 1 18411990134658848186
212847 35 18343299258114983504
21421861 104 17823121368652062138
23402539 116 18202277022677202855
23402655 69 18342174487795283975
23557571 272 14117528618603033195
23559900 14 18200867474392985593
245318 6 16955362838541504772
29717793 49 17775006752151493990
300161 21 18413103970139420603
3004659 81 18410013191767705514
335352 9 18410295801153943766
34797466 226 17274548727337096780
34934 24 18411697725280847394
351380 180 18410573981352330021
3545911 37 18410857680995525489
4072396 5 18337098043617183682
4073 2 18041285455795660619
4214541 1 18411418419199168311
474 4 18040999591309060171
5104073 3 18409167714417677547
542803 24 17489591160216193771
543358 83 18411140221266777786
59755656 520 17458341957713620867
77779 3 18411138039254664211
8272917 22 18412827954293542366
9971528 1 18040719147499164334
9981440 41 17472414834307165953

> <PUBCHEM_SHAPE_MULTIPOLES>
369.38
15.5
1.96
0.63
7.63
0.15
0
-5.38
-0.7
-1.18
-0.02
0.22
0
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.954

> <PUBCHEM_SHAPE_VOLUME>
210.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$