98527
  -OEChem-05082401013D

 28 28  0     0  0  0  0  0  0999 V2000
    3.5303   -1.3547   -0.8059 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027   -1.9546   -0.0908 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493    1.5578   -0.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874    1.7812   -0.3936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    0.2679    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120    0.7922    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550   -1.0834   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885    1.2622   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3331    1.1464    0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118    0.6736   -0.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237   -1.5561   -0.3907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070   -0.6776   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9022   -2.6009    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427    1.7458    1.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139    1.6295    1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7013    0.0457    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196    2.0367   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0065    0.4313   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868    2.2017    0.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646   -2.6114   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0940    2.5576    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7309    1.0706    0.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -3.4235    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -3.0125    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -1.9074    1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6707    0.7923    1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7008    2.2695    1.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2240    2.3633    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
98527

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.11
10 0.08
11 -0.15
12 0.11
13 0.28
14 0.28
19 0.15
2 -0.36
20 0.15
21 0.36
22 0.36
3 -0.36
4 -0.99
5 -0.14
6 0.14
7 0.08
8 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
6 5 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000180DF00000002

> <PUBCHEM_MMFF94_ENERGY>
50.2737

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18118118066072128783
10608611 8 18412544348812176800
11680986 33 18342460339886858138
12423570 1 17910118241428964170
12532896 13 18334568041090856403
12730499 353 17899414191539473469
13140716 1 18413114956887472594
13380535 21 18339657723112264428
13380535 76 18412535522522358845
14115302 16 18117014216506480126
14648413 74 18413111667058438114
14897335 6 18343012311476778388
14911166 2 18268436732937627118
14993402 34 18195815067917693350
15219456 202 18342460374009200170
15279308 100 18336551529659715148
16945 1 18198072382432437166
18186145 218 18339074874691730349
18380122 1 18053674843206633298
20511035 2 18413112779338995094
20588541 1 18195257624144143494
20715346 28 18342183314285263098
21029758 11 18057042394277876996
21501502 16 18411982498338708894
21524375 3 18264773155972808439
22182313 1 18271256022543181182
2334 1 18268998742319635950
23402539 116 17698159544024582086
23402655 69 18052531081032304717
23559900 14 18340779135649020142
25 1 18193557762082385813
2748010 2 18342186608493608742
3071541 236 18188477081974722699
81228 2 18043817695962791243

> <PUBCHEM_SHAPE_MULTIPOLES>
277.34
5.88
2.62
0.96
0.74
0.89
0.14
-2.39
-0.71
0.48
0.57
-0.11
0.08
1.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
549.911

> <PUBCHEM_SHAPE_VOLUME>
170.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$