364842
  -OEChem-04242418083D

 30 32  0     0  0  0  0  0  0999 V2000
    1.6552    0.0321   -2.6851 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203   -2.0677    0.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3805    0.2341    0.2080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    1.7984    0.0820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9173   -0.5916    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1421    1.5293    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4721   -0.8903    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -0.0194    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3216    0.7409    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8596   -1.6268    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875    1.0294   -0.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765    2.7251    0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.1361   -0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4455   -0.1461    1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2170   -1.3257   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6313    0.0015   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730   -0.3828   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181   -0.3929    1.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5319   -0.5112    0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5573   -2.6686    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103    2.7359   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040    2.6682    1.2839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065    3.6582    0.2956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0256    2.0612   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994   -0.0556    2.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9510   -2.1259   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6885    0.2370   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464   -0.4778   -1.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311   -0.4927    2.4038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6005   -0.7033    0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  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 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
364842

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.11
10 -0.15
11 -0.15
12 0.06
13 0.11
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.24
30 0.15
4 -0.63
5 0.09
6 0.45
7 0.54
8 0.12
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 2 acceptor
6 3 4 5 6 7 9 rings
6 5 9 10 11 15 16 rings
6 8 13 14 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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0005912A00000001

> <PUBCHEM_MMFF94_ENERGY>
79.0605

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.4

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18187081763207079699
11132069 177 18412261714325911803
11543360 7 15864354700613215603
12236239 1 17749108868498514626
12403814 3 17458344100960005213
13134695 92 15791734100818914598
13140716 1 18339081613801074289
13538477 17 17967819383278281674
13862211 1 18410567405821223195
14115302 16 17894635884785251603
14252887 29 17561090193509396070
14289901 80 15410613657863395307
14386348 63 17989210330177338526
15196674 1 18410571833789762281
15375358 24 17918273130188200117
15536298 74 18269833275708236737
15848700 24 18272365390735753429
16752209 62 18334575720033432907
16945 1 18411421683405994377
17804303 29 18410009966273529673
19141452 34 17704070733394776887
200 152 16732699428744960800
20028762 73 18058167422471084591
20233049 118 18261112980263242868
20279233 1 17775288257061152183
20344682 1 17704355455308526564
204376 136 15769483331310195646
20600515 1 18342175578870191904
20645476 183 17458919235213710923
20905425 154 18054792780170477158
21033648 29 17059762356598147099
21267235 1 18410016559190981203
22854114 59 16343981412091874338
232386 152 18408041835663598941
2334 1 18122342647539228793
23366157 5 17898286357900406116
23402539 116 18343293760725805550
23532345 42 18272085015545016176
23557571 272 18058740100007634852
23559900 14 18342743966847984246
2748010 2 18193553587585358825
296302 2 15554445219062469491
3286 77 18261667194585500079
335352 9 18411135823510417221
4340502 62 15051732019049087519
43471831 8 18263075526835973026
474 4 13685140229626270586
5104073 3 18340209721495024937
5902787 121 18410571829114980393
69090 78 17275096249836660303
7364860 26 18127692853471054584
7495541 125 17749682899583571977
77492 1 17676492713874045056
81228 2 17985288299234532096
8272917 22 14692584186160720845
9709674 26 18122341547911420163
9981440 41 16595929236326316100

> <PUBCHEM_SHAPE_MULTIPOLES>
381.12
8.26
1.86
1.46
2.04
0.84
1.01
-2.23
-0.56
0.94
-0.25
-1.88
-0.08
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
826.585

> <PUBCHEM_SHAPE_VOLUME>
214.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$