262404
  -OEChem-04232410003D

 24 25  0     0  0  0  0  0  0999 V2000
    4.4400    1.0306    2.0743 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4023   -2.4834    0.5928 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275    1.4785   -0.4846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5541    1.5408   -0.0250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612   -0.4621    0.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634    1.4911   -0.2488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -0.5737    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4183   -0.7215   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0762   -1.2687    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3444   -1.2841    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0177    0.8791   -0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521   -0.2016    0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9268   -0.7355   -1.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5008    0.9019    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247    0.3166    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993   -0.2171   -1.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483    0.3089   -0.6438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0787   -2.3338    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7406   -0.1977    1.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534   -1.1426   -2.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3559   -0.9073    0.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2747    2.4861   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069   -0.2230   -2.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381    0.7091   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  2  0  0  0  0
 13 20  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
262404

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.11
10 0.62
11 0.62
12 -0.15
13 -0.15
14 0.69
15 0.11
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.37
22 0.37
23 0.15
24 0.15
3 -0.57
4 -0.57
5 -0.49
6 -0.49
7 0.03
8 0.03
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0004010400000001

> <PUBCHEM_MMFF94_ENERGY>
48.27

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.636

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17603865641152760347
10646746 165 18411700989292176264
11132069 177 18408040710408657933
11471102 20 16845575310070040552
12173636 292 18264487295982181861
12236239 1 17240768393443103126
13214271 11 18271517697367125270
13538477 17 17894635859120942974
13764800 53 18409739434556900187
14178342 30 18261106400289378283
15219456 202 17989488537148095358
15375358 24 18273491273452274824
15669948 3 18260271875411759639
16945 1 18334582330309809311
18175812 5 18131354119975050214
18186145 218 17917444119911803402
19026448 4 17846785125965078766
19050596 39 17530962492750629016
200 152 15841554033097791502
20279233 1 18131072623375900774
20645477 70 16845580785889807398
23402539 116 18410011048658107534
23419403 2 17541623520617945701
23557571 272 18341905133342935102
23559900 14 18339370682274819454
25 1 16271643503346088482
474 4 16300094521813342236
495365 180 17560508509067034394
5104073 3 18338800014070040811
573450 72 17895187835369671658
633830 44 15266241257212965626
7364860 26 18194682553777578058
7615 1 17313664966049993830
77492 1 17168145671703115030
90316 7 17749658628243873500

> <PUBCHEM_SHAPE_MULTIPOLES>
328.22
8.37
1.71
1.38
0.4
0.04
0.03
-3.31
1.3
0.83
0.27
-1.53
0.04
1.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
697.062

> <PUBCHEM_SHAPE_VOLUME>
185.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$