4341222
  -OEChem-04182419013D

 27 28  0     0  0  0  0  0  0999 V2000
   -1.7999   -0.8619   -2.6101 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    1.4614   -0.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8086   -2.8317    0.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4441    0.8792   -0.1346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305    1.2227   -0.0568 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867   -0.9377    0.1310 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7030   -0.7261    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098    0.7475    0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5145   -1.2782    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856   -1.6148    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919   -0.5503    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991    0.4325   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867    2.6654   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617   -0.2959   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093   -0.1212    1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704    0.3999   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5180    0.5744    1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1985    0.8350    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6334   -2.3524    0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9242   -1.5131    0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    2.9788   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7239    3.1748    0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8624    2.9558   -1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918   -0.3162    2.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2159    0.6128   -1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9292    0.9134    2.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1395    1.3768    0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  3  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  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
M  END
> <PUBCHEM_COMPOUND_CID>
4341222

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.11
10 0.62
11 0.03
12 0.69
13 0.3
14 0.11
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.15
2 -0.57
20 0.37
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
4 -0.57
5 -0.42
6 -0.49
7 0.03
8 0.62
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00423DE600000002

> <PUBCHEM_MMFF94_ENERGY>
51.1721

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18409448068175717122
11471102 20 18408040693392202154
11543360 7 16128376042703349232
11640471 11 17989210360490042281
12236239 1 17989488502946502201
13140716 1 18263927816241009968
13538477 17 17489575784164858327
13581323 91 14418132915666900163
15219456 202 17967254174103315451
15309172 13 18334580182488609691
15653759 3 16805323301256882217
15775835 57 18202566176754946481
16752209 62 16844994793679585687
16945 1 18408603651977834122
17844478 74 17458347416342259805
1813 80 17768819667263395222
18186145 218 18339650048143051404
18219364 16 18114178678664851315
19049666 15 17314781898133602995
19784866 34 18409448132979917696
20645476 183 17988918985956781551
20645477 70 18335977562946757638
21486144 27 18113616798401042279
21639500 275 18336816571917334830
23175994 123 17972320607694051675
23402539 116 16056879118128514393
23557571 272 15912177980164329803
23559900 14 16081649942107036458
23598291 2 18059286552954833583
25 1 18334010601269200554
2748010 2 18047197629013331466
34934 24 18272650134240761040
350125 39 17975425916140277602
474 4 18410855507494374880
602551 16 15792312482389377041
633830 44 18341901843809482316
77492 1 17917425398291674539
81228 2 16893677577637786522
8272917 22 18268155271030583627
90525 40 17703791440018658239
9981440 41 16836260496393989016

> <PUBCHEM_SHAPE_MULTIPOLES>
348.8
7.08
2.07
1.5
0.62
0.05
0.78
-2.23
-0.25
1.84
0.04
-1.7
0.45
-1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
739.416

> <PUBCHEM_SHAPE_VOLUME>
198.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$