5331805
  -OEChem-06191302183D

 30 31  0     0  0  0  0  0  0999 V2000
    4.8162   -2.8197    0.5740 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8497    1.9741    0.7621 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    2.1452   -0.5771 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227    1.6613   -0.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0324    0.0204   -0.1661 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787   -0.6643    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711    0.7172   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4181   -0.2100   -0.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444   -0.8777    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2534    0.8956   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415   -1.7163    0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618   -0.1473   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611   -1.4741    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2941    0.8143    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287   -1.4655   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6695    0.5847    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3042   -1.6951   -0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1747   -0.6699   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9455    2.9270    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010   -1.8770    0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645   -2.7112    0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596    0.9947   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1385   -0.0004   -0.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8972    1.7919    0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -2.2810   -0.7925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6982   -2.6704   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2439   -0.8649   -0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311    3.9054    0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9983    3.0853    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    2.4707    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5331805

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
1
6
7
3
10
5
8
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.11
10 0.09
11 -0.15
12 -0.15
13 0.11
14 -0.15
15 -0.15
16 0.11
17 -0.15
18 -0.15
19 0.28
2 -0.11
20 0.15
21 0.15
22 0.4
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.36
4 -0.57
5 -0.6
6 0.01
7 0.54
8 0.1
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
6 6 7 10 11 12 13 rings
6 8 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00515B5D00000002

> <PUBCHEM_MMFF94_ENERGY>
60.7849

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18192710039193006882
10595046 47 18340766061103692079
10912923 1 18202566202688339115
11405975 8 18410293588517747075
12107183 9 18124035628946807913
12236239 1 18272368654905864010
12616971 3 18412823564841922095
13073987 5 18411139169099822267
13167372 99 18269840822503924009
13167823 11 18411698798780234263
13533116 47 18409166631980540027
13785724 45 17837778828939138230
13955234 65 18409727391969931410
14341114 176 18335146414414346971
14528608 73 18340770445816765661
14739800 52 17774428503820321328
15042514 8 17616244789905700794
15196674 1 18410856572994202893
15238133 3 17560804264894336033
15250474 111 18271231811723785535
15442244 35 18338234864887374826
15475509 84 18199186183538428512
15536298 74 18410855486029899462
17492 89 18410012177902937123
17834072 33 18412544340380465439
17844677 252 18411707582109277651
1813 80 16877663465641175789
18186145 218 17603300449142222227
18681886 176 18202559588655299450
19050596 39 18410292501875183611
20281389 69 18336549331412276713
20645477 70 18408603660684255030
20832881 197 18116153277369274034
21033648 29 17023172821781728455
21065198 48 18412263952225555527
21065198 57 18408886239393506251
21267235 1 18409737226764855471
21452121 103 18411128174115562896
21709351 56 18339916022303365847
23402539 116 18059566946142636677
23402655 69 18412828005526525661
23503953 91 18341887463879121507
23559900 14 17845666836693013935
245318 6 16956202890883894380
268830 7 18335412470183943999
29717793 49 18201997712142729871
3004659 81 18271529714917961894
335352 9 18338235942792570607
3421961 26 18336260163932653242
34797466 226 17346047791238486685
350125 39 18337110068940497940
3545911 37 18335423512460472551
4073 2 18114187487738163210
4214541 1 18411699859889922175
474 4 18042125534313606836
5104073 3 18409168818361234179
543358 83 18411422799838827072
573450 72 18272083890569793011
633830 44 18335416868104400231
67856867 119 18341607140153833482
77779 3 18411138047934185175
8272917 22 18411705357137227694
90127 26 18339938077218639931
9709674 26 18261959647267134283
9841814 1 18041831827897843498
9971528 1 18040434403825559588
9981440 41 17471851875658217561

> <PUBCHEM_SHAPE_MULTIPOLES>
386.18
13.6
2.89
0.77
10.3
0.99
-0.06
0.55
-2.12
-3.38
-0.33
0.04
0.05
-1.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
794.234

> <PUBCHEM_SHAPE_VOLUME>
228.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$