51049631
  -OEChem-05082419043D

 19 20  0     0  0  0  0  0  0999 V2000
   -3.4633    1.4234    0.0005 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595   -2.6903   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728    2.6333   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970   -1.2945    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785   -1.6706    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    0.7535   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210   -0.6243    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781   -1.4692   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172   -0.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5973    1.4100   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8052    0.5353    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8955    1.4994   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222    0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1193   -0.5417    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8783    2.5856   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523    1.4001   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0498   -1.0996    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191   -2.6703    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7229   -1.3056    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51049631

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.11
10 0.47
11 0.12
12 -0.15
13 -0.15
14 0.16
15 0.15
16 0.15
17 0.15
18 0.4
19 0.4
2 -0.57
3 -0.57
4 -0.62
5 -0.9
6 0.09
7 0.4
8 0.47
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
6 4 6 7 12 13 14 rings
6 6 7 8 9 10 11 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>
3

> <PUBCHEM_CONFORMER_ID>
030AF49F00000001

> <PUBCHEM_MMFF94_ENERGY>
38.7573

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.63

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340201989826384704
10967382 1 18266458711207936837
11132069 177 18341326721512399624
11471102 20 18266172829980220837
12382932 28 18412261757043749200
13140716 1 18410572864281038377
13380535 76 18338514123692641743
13897977 150 18411133611037789597
14325111 11 18410575101885360480
15775835 57 18335989692071213668
16945 1 18194682566382177540
193761 8 17545882624857967073
20510252 161 18272091646721515345
20588541 1 18339645512509705373
20645476 183 17896340128029818486
20871998 184 18273217533780236303
21501502 16 18410011065458044700
22802520 49 18129680594521357150
2334 1 18338799021626353537
23402539 116 18271231828665517638
23402655 69 18269259185427346877
23463225 33 18408041801298637672
23552423 10 18260831535488427228
23559900 14 18343586253269706340
25 1 18191861237115732813
2748010 2 18410857680800327247
528886 8 18411413986391979401
53812653 166 18342453742274000160
6333449 129 18411696608019501836
7364860 26 17981605961762633847
8809292 202 18334862684078711082

> <PUBCHEM_SHAPE_MULTIPOLES>
272.36
4.81
2.51
0.6
0.22
0.45
0
-1.02
0
0.76
0
0.03
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
586.756

> <PUBCHEM_SHAPE_VOLUME>
152.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$