70561732
  -OEChem-04252405003D

 26 27  0     0  0  0  0  0  0999 V2000
   -1.7699    2.5810    0.2881 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3941    0.5310    1.1073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9603    0.0355   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301   -0.0653    0.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275    0.6815    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959   -1.3574   -0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655   -1.4581    0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5853    0.2970    0.4432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985   -2.1041    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1633    0.7890   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6319    0.3614   -0.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395   -0.0032    1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328    0.1255   -1.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404   -0.2390    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870   -0.1747   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8696   -1.8792   -0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0747   -2.0578    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270   -3.1887    0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938    1.3788    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064    1.4473   -1.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9517    0.1163   -1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7529    0.6097   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087   -0.0549    2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702    0.1793   -2.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8392   -0.4726    1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9222   -0.3575   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70561732

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
2
5
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.11
10 0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
2 -0.17
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.14
4 0.08
5 0.11
6 -0.15
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 acceptor
6 3 4 5 6 7 9 rings
6 8 11 12 13 14 15 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>
1

> <PUBCHEM_CONFORMER_ID>
0434AFC400000001

> <PUBCHEM_MMFF94_ENERGY>
50.9355

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17388781371525169884
11582403 64 16045548538755566080
12236239 1 17676483934618104712
13296908 3 17560805454589687810
13538477 17 18113898281761920386
14115302 16 18334012808671303220
15207287 21 17775280564758959406
15309172 13 14201113518084149075
15375358 24 17775560957577802634
15775835 57 17312823775082308933
16752209 62 18337381643954151465
16945 1 18412548699703497769
17870717 6 18200612323239008382
18186145 218 18272931617960328841
19141452 34 17417251073811823223
19862831 5 17894912940382896652
19868273 293 18259983777595114783
20201158 50 17704356571519975438
20279233 1 17704072906299841334
20645476 183 17894347800181225523
20645477 70 16200153149506818228
20871999 31 18336265755721505991
23402539 116 18341319033621238117
23402655 69 17313103042741228644
23526113 38 17489863813282696978
23557571 272 18268987768409221592
23559900 14 18343015602112531520
27216 239 12830066580369759950
2748010 2 18124866013718539345
3082319 5 17894352215375625886
4175511 318 18114174225179378671
474 4 16662062541501792316
57812782 119 17775283867757367950
74978 22 17822860895553471894
77492 1 17676483943239629400
81228 2 18130801013897209369
8272917 22 16444180907585017257

> <PUBCHEM_SHAPE_MULTIPOLES>
308.77
7.25
1.86
1.2
2.81
0.36
-0.19
0.02
-1.82
-2.19
0.2
0.89
0.08
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.527

> <PUBCHEM_SHAPE_VOLUME>
179.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$