2450
 OpenBabel05082101303D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.5479    0.0092    1.9555 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6628   -0.1248   -0.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    2.1125    0.2090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204   -1.8699    0.3078 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9532   -0.1487   -0.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401   -0.7230   -0.1540 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2802    0.0243    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4071   -0.7559   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512    1.4763   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453   -0.8231   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4856   -1.7803   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517    2.0534   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0131    1.5447   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794    0.6969   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610    1.7833   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
>  <PUBCHEM_COMPOUND_CID>
2450

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
9
18
11
4
13
7
12
16
2
10
17
5
6
3
15
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.23
14 0.4
15 0.4
2 -0.68
3 -0.68
4 -0.52
5 -0.52
6 0.8
7 0.47
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 anion
1 5 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
0000099200000009

>  <PUBCHEM_MMFF94_ENERGY>
21.9654

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.688

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 14184532019459598030
21040471 1 17692238647622245964
24536 1 17981593077166557959
29004967 10 18268440211766242862
5943 1 12725789717940773816
68250623 7 17319602083857959075

>  <PUBCHEM_SHAPE_MULTIPOLES>
162.7
2.17
1.7
1.36
0.73
0.39
0.99
-0.31
-0.72
-0.79
-0.02
0.41
-0.03
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
293.496

>  <PUBCHEM_SHAPE_VOLUME>
106.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
