145664
  -OEChem-05261303333D

 22 22  0     0  0  0  0  0  0999 V2000
    2.9605   -2.1784   -0.6315 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1714    0.4176    1.4789 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899    0.9027   -0.6549 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026    1.6138   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9755    0.7115   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105    0.4684   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2422    0.1102    1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9122   -0.3756   -1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3439   -0.7340    1.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837    0.3588    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1788   -0.9768    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551   -0.3182   -0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    2.3796   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3973    2.1478    0.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571    0.7820   -1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126    0.9291   -2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030    0.2923    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621   -0.5653   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522   -1.2017    2.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366   -1.6341    0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371   -0.2748    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    0.0977   -1.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
145664

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
12
7
5
20
16
25
24
10
6
18
2
8
11
21
19
22
23
9
1
4
15
13
14
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 0.57
11 -0.15
12 0.29
15 0.37
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
3 -0.73
4 0.44
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 2 acceptor
1 3 donor
6 5 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0002390000000003

> <PUBCHEM_MMFF94_ENERGY>
21.4216

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 17313112929666344678
11127187 94 17458348545892486071
11137873 295 18336830788396507607
12251169 10 15339122355094600840
12696612 119 14836124398538432472
12824470 246 17344888910451864911
12897270 3 16226050041048595232
12932764 1 17561365088696604792
13296908 3 18334853926603334740
13764800 53 11959735988140901287
15375462 189 17703794687251310310
19766037 51 18116174227934842038
20201158 50 18113898273114112818
20279233 1 18334288782058703698
20281407 28 18272091561191174380
20361792 2 18341896315632749220
20523700 14 16225763034138131290
20645477 70 18116710914495408311
20653085 51 12252171949166400407
20671657 53 17749109985058337820
20711985 344 17825103718817365756
20828058 19 18130783430295298135
21028194 46 11383841466955924724
22445834 79 17418097598215701342
230 275 12535357787381545376
23552423 10 16154269562869898609
23559900 14 17458890601373565440
3082319 5 14996280323123391746
369184 2 16988843903951519833
449060 23 18187655665226586648
5262128 65 17895772724385098364
528716 315 15575004986995521139
8050 44 9655287107989331390
81228 2 18191296087897092668
90316 7 15985110678025529539

> <PUBCHEM_SHAPE_MULTIPOLES>
242.05
6
1.63
1.3
2.11
0.55
-0.2
2.95
0.38
1.09
0.22
-0.54
0
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
477.245

> <PUBCHEM_SHAPE_VOLUME>
147.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$