16727377
  -OEChem-04242403383D

 34 36  0     0  0  0  0  0  0999 V2000
   -6.2748    1.6278    0.9399 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8263    1.9574   -0.6637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379   -2.5831   -1.3311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0440   -0.8396   -0.5645 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    0.9196    0.2010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252    0.5210    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -0.7395   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108    0.4042    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9887    1.0827    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510   -1.4772   -0.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5614    0.2292    0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679    1.2242    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7355   -1.2943   -0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7762    0.7582   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347    0.6716    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8678   -0.5842   -0.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322   -0.9996    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9619    0.0584    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179   -1.6995    1.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328   -1.1706    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7092    1.9330   -2.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115    2.0615    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8001   -1.3165   -0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4261    1.9277    0.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685    2.2042    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598   -2.2708   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8490   -1.0246   -0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093   -1.4280    1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9123    0.4648   -0.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964   -2.6529    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8561   -1.7147    1.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7474    2.9632   -2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7552    1.4903   -2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5399    1.3743   -2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16727377

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
37
39
19
29
30
18
22
4
6
36
8
5
13
38
17
9
21
15
20
7
12
14
26
28
2
16
27
35
25
32
23
31
24
3
34
11
33
40

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.11
10 0.54
11 0.1
12 -0.15
13 -0.15
14 0.08
15 0.11
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.28
22 0.15
23 0.37
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.54
5 -0.6
6 0.03
7 0.09
8 0.21
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
6 11 14 17 18 19 20 rings
6 4 6 7 8 9 10 rings
6 6 7 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00FF3D5100000001

> <PUBCHEM_MMFF94_ENERGY>
81.3186

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.73

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 18339072693206780909
11578080 2 18121465129718049180
12107183 9 17688023115772675601
12236239 1 18410291415179710712
12596602 18 17967540082082557073
12616971 3 18334294262331523825
12788726 201 17988656167822555065
13167823 11 18408318891108575003
13760787 5 18260826007986862629
14386348 63 16200155421618188540
15238133 3 18131070420189618496
15342168 16 17169280432296340468
16752209 62 17988071305019556255
17349148 13 17917424345771349773
17804303 29 17988919020094648753
17844677 252 17530683182522046085
1813 80 17969785181789665910
20681677 155 18271522082961530666
21033648 29 14907893838914825395
21267235 1 18409169879281628146
2255824 54 18040432209877934330
23366157 5 18123764058218130807
23402539 116 17703498944372065437
23559900 14 17703804599808866388
3004659 81 18412266116952259220
38570 142 17897470456644302500
474 4 17750237083519700828
5104073 3 18411412951230982803
5281201 14 17240475893195712220
5385378 56 17702112370242103555
573450 72 18272363187660279619
6034566 193 16448152635859196404
633830 44 17458621211769921113
8272917 22 18260552186515454882

> <PUBCHEM_SHAPE_MULTIPOLES>
416.41
13.14
2.08
1.25
4.75
0.21
-0.33
-3.22
2.86
-0.43
-0.63
-0.78
-0.05
-2.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
898.211

> <PUBCHEM_SHAPE_VOLUME>
234.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$