3563051
  -OEChem-05181318113D

 22 23  0     0  0  0  0  0  0999 V2000
   -4.7385   -1.5832   -0.0010 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    1.7751   -0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5251   -1.2615    1.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6052    2.0175    0.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533   -1.2379   -1.2105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410   -0.4135    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443    0.9728   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813   -1.0193    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6817   -0.2554    0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110   -1.1768    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0799    1.6169   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879    1.2242    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1581   -0.5454   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419    0.8486   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675   -0.9623    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415   -2.1036    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -2.2632    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    2.7006   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2066    1.3494   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685    2.9866   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3357   -1.7240   -1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9613   -0.9721   -2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3 15  2  0  0  0  0
  4 12  2  0  0  0  0
  4 20  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3563051

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.11
10 -0.15
11 -0.15
12 0.59
13 0.11
14 -0.15
15 0.62
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.23
20 0.4
21 0.37
22 0.37
3 -0.57
4 -0.85
5 -0.8
6 0.03
7 0.08
8 -0.18
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 3 acceptor
1 4 donor
1 5 donor
6 2 6 7 8 9 12 rings
6 6 7 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00365E2B00000001

> <PUBCHEM_MMFF94_ENERGY>
48.3391

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.473

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18269012907311520358
10608611 8 18410006641657995821
10967382 1 18266458904681990193
11132069 177 18340764828036407081
11471102 20 18337949103860337519
11543360 7 15791740736448700495
11769659 78 18409163324966069571
12032990 46 18413111645351603535
12916754 54 18342462551763510043
12932764 1 17676765383898903429
13140716 1 18411978022967196369
13296908 3 18335698364666164985
14144814 61 18337107873800519274
14178342 30 18126561223998321802
14252887 29 18202567267724430826
14325111 11 18410574006980040297
14576447 43 17768800219920127639
15196674 1 18410574011538530825
15219456 202 18410852187637629221
15375462 189 18041562416729678923
15442244 35 18410856534002095097
15536298 74 18341895224726711152
16945 1 18266741272816810537
17804303 29 18412548673828218285
18186145 218 18040711476750792407
19422 9 18342746230005507641
200 152 18130776876919035527
20281475 54 18335987450103631382
20559304 39 18340767138881974992
20645477 70 18339920515203154111
20871998 22 18271248222824705134
21267235 1 18410864277706972746
21501502 16 18410859871318388465
21501925 9 18411127056775102370
221490 88 18336835285237861419
2255824 54 18114185258950472142
22959321 4 18408884057644825059
2334 1 18338516446969463401
23402539 116 18341883083513691535
23463225 33 18409446985743673152
23552423 10 18260831539525048612
23559900 14 18410567388108084328
2748010 2 18410006658668871661
2871803 45 18261386780671673495
3286 77 18186793677895879358
5104073 3 18411702110516057265
5902787 121 18336540543223049266
7364860 26 18271807986060241672
8809292 202 18260554441600281643
9709674 26 18337956800046417763

> <PUBCHEM_SHAPE_MULTIPOLES>
292.93
7.3
2.03
0.74
2.8
0.58
0.03
-3.47
0.05
-0.25
0.01
-0.4
-0.21
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
622.796

> <PUBCHEM_SHAPE_VOLUME>
167

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$