4419296
  -OEChem-04192421183D

 28 29  0     0  0  0  0  0  0999 V2000
    5.4981   -1.5732   -0.7824 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8253    0.1025   -1.2037 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7005   -0.0484    0.1764 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204   -0.9346    0.5712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660    3.3566   -0.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9810   -0.5380    0.3927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7188    1.6320   -0.2454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707    1.2364   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -0.1768    0.3293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3024   -1.9186    0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0588    0.3330    0.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593    2.1894   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947    1.6721   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    0.9286    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720   -2.7621   -0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7704    0.7941    1.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9281   -0.0215    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774   -0.4645   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   -3.8068   -0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5186   -2.2857    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353   -1.9880    1.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0776    2.7072   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    2.2536   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286   -2.5269   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650    1.2456    2.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6109   -0.2653    1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6747   -4.3870   -1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7990   -4.1000    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  2  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  3  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4419296

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
7
6
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.06
10 0.44
11 0.5
12 0.62
13 -0.11
14 -0.01
15 -0.29
16 -0.15
17 -0.15
18 0.1
19 -0.3
2 -0.08
22 0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.38
4 -0.57
5 -0.57
6 -0.42
7 -0.49
8 0.03
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 19 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
5 2 14 16 17 18 rings
6 6 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00436EE000000001

> <PUBCHEM_MMFF94_ENERGY>
46.6298

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18408326566700793242
11552529 35 17487619855968770842
12236239 1 17240485767589444736
12346177 29 18341323491702462551
12500047 106 18265610975427868412
12553582 1 18190746525430235538
12555020 224 18412256238438256319
12633257 1 17916883373123520618
12715332 25 18412829109881857195
13083527 12 17332219400777801489
13140716 1 18264207087773014145
13402501 40 18201166434076238734
13544592 145 18273216378623918002
13583140 156 14764346067421585186
13862211 1 18335416894385504315
15042514 8 18408891767275028587
16752209 62 18187635865237857353
16945 1 18335698330095884793
17492 89 17979075208092238519
17804303 29 18410575054925784320
18186145 218 16226323836892676242
19141452 34 18271810163466158011
19591789 44 18194682570777754979
20510252 161 18341326691348032145
20645476 183 17022912237051237009
21267235 1 18334022691939677699
21452121 199 17477186701991812779
21634736 98 18041285464796837004
23184049 29 18264201581603880304
2334 1 17974851979903378937
23402539 116 18342449344907834685
23557571 272 18271810086409986668
23559900 14 18412262852956969004
2748010 2 18120086436541033353
4340502 62 15482675689035096189
474 4 16372154272278572852
559249 180 17971470698681351146
59755656 215 18263924350318530871
81228 2 18336262465486316145
9709674 26 18342450465656882812

> <PUBCHEM_SHAPE_MULTIPOLES>
382.95
8.92
3.35
1.03
7.06
1.74
-0.07
3.39
0.35
-2.9
1.02
0.74
0.02
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.149

> <PUBCHEM_SHAPE_VOLUME>
227

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$