49826488
  -OEChem-04162411213D

 39 41  0     0  0  0  0  0  0999 V2000
   -4.8344    2.7635   -1.4578 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1424    0.9824    1.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757   -1.9147    0.9695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0298    0.0656   -0.4761 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6417   -0.0625   -0.1679 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394   -0.5456   -1.1891 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178    0.2741    0.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034   -0.3544   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8229    0.4709    0.8390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223   -0.1000   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6453    0.6522    1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548    0.5038    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7623   -0.6460    0.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162    0.4222    0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225   -0.6599   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6818    1.5127   -0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0968   -0.7869    0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5121   -0.6750   -1.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0163    1.3719   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7239    0.2221   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1104    0.3845    0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167   -0.6976   -1.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8106   -0.1753   -0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7331   -3.0079    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2017   -0.9180   -2.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131    1.1159    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2805   -1.4367    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2620    0.8742    1.8156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2257   -1.0791   -2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1270    2.4087   -0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -1.1450   -2.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5592   -0.5164   -1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6524    0.7908    1.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6626   -1.1337   -2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8961   -0.2048   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3048    0.8537   -0.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1640   -2.7209   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034   -3.3533   -0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3246   -3.8274    0.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  9  2  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 20  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  3  0  0  0
  8 18  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 21  1  0  0  0  0
 14 28  1  0  0  0  0
 15 22  2  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 20  2  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49826488

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.11
10 0.12
11 -0.18
12 0.03
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.3
19 0.11
2 -0.57
20 0.08
21 -0.15
22 -0.15
23 -0.15
24 0.28
25 0.4
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.45
4 -0.53
5 -0.16
6 -0.52
7 0.01
8 0.1
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 6 donor
5 5 6 7 8 9 rings
6 10 14 15 21 22 23 rings
6 12 13 16 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
5

> <PUBCHEM_CONFORMER_ID>
02F84AB800000001

> <PUBCHEM_MMFF94_ENERGY>
100.3773

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18130777998105927736
11089746 13 17022624182617483308
11315181 36 17385730209224189773
11545043 162 18411136956716995825
11796584 16 18337108956454427618
12236239 1 16515685533368860601
12516196 113 15574718010376759748
12616971 3 15719401607156463356
13583140 156 18342730819457238151
1420 363 17917999373410177490
14294032 229 17823126849579321773
14848160 23 18272373066327673042
14849402 71 13901610996571155218
15183329 4 15864070975121166682
17844677 252 18334299794297315688
17980427 23 17022914431869274543
18927931 339 18261396672076321259
19489759 90 18259987063266221257
200 152 15936407848974766317
20567600 75 18413111641199126238
21033648 144 16271344405781478528
21033648 29 17917695882141464488
21236236 1 14490462058864626695
21267235 1 17060350591899602726
21623969 137 17275111634646820006
21641784 216 12685375085573337470
21682296 61 16988016976934553718
220451 1 18187369796371810034
2303208 19 18131080328953489814
23081809 10 17022621970888459520
23402539 116 17240484710388998167
23536379 177 17894912902139660688
23557571 272 18411138009564654005
23559900 14 18410007762728661553
23569914 152 16190586053704549036
23569914 2 17612259313358397636
23569943 247 14834744391666258990
29717793 49 16805044000314488074
314194 84 16415197845696555798
34797466 226 18335714848888089756
397830 11 18127965506979883432
5104073 3 17346046554646679994
542803 24 16877946014127756992
6327066 14 17097760280881598517
7495541 125 18200880681290579752

> <PUBCHEM_SHAPE_MULTIPOLES>
472.28
16.58
1.93
1.47
13.34
0.27
0.12
0.79
1.73
-5.4
0.41
0.89
-0.11
1.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
1016.658

> <PUBCHEM_SHAPE_VOLUME>
266.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$