60410291
  -OEChem-05092406143D

 41 43  0     1  0  0  0  0  0999 V2000
    6.7442    2.4973    0.5238 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.9961   -2.0335   -1.4365 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6904   -0.7212   -0.0407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321   -0.7233   -0.8983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    0.5331    0.6366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -1.4761   -0.2022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6141   -2.6554    0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7195   -0.5303   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641   -2.1625    2.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464   -3.5324    0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7192    0.2825   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    1.0533    0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650   -1.0730   -0.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9946    0.5752   -1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171    2.1874    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408   -0.2127   -0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6238    1.7074   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9982    2.5005    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3298   -0.7369   -0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    1.1195   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4337    0.0708   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9597    1.9272    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2487    1.4029    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153   -1.9041   -1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2820   -3.2780    0.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021   -1.5378    2.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498   -3.0148    2.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715   -1.5880    2.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767   -3.8574   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -4.4323    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829   -3.0150    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820    0.0315    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9783   -1.4731   -1.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4780   -0.0418   -1.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2395    2.8099    1.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6188    1.9744   -0.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5127    3.3743    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943   -1.7734   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723    1.5762    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4313   -0.3533   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7991    2.9651    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 32  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 33  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60410291

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
14
13
6
8
12
7
2
5
4
11
9
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.11
11 -0.15
12 0.23
13 0.54
14 -0.15
15 -0.15
16 0.09
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.11
3 -0.73
32 0.37
33 0.27
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.03
40 0.15
41 0.15
5 -0.57
6 0.48
8 0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 acceptor
1 3 donor
1 4 donor
3 4 5 8 cation
3 7 9 10 hydrophobe
5 4 5 8 11 12 rings
6 11 12 14 15 17 18 rings
6 16 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0399C9B300000001

> <PUBCHEM_MMFF94_ENERGY>
45.568

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.778

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 18342178928823006408
10595046 47 18131346393444961893
10692045 39 18041831793327212794
12403259 118 18119243111729151612
12596602 18 14346089606706510684
12633257 1 17676763275476318844
12769317 202 18268982099100175117
13103583 49 12613036041974184741
13402501 40 18413106169411284512
13540713 4 18268731509655666726
13583140 156 17095525123374490457
13955234 65 17900546666761652195
14251764 38 18266180724204035268
14528608 73 18131628976317779316
14556957 393 14548466894057598520
14931854 50 17988642965124936193
17780758 139 12613021795388491252
17980427 26 18266164055088144894
18222031 100 10663522778243696807
18608769 82 18341613784879885387
19784866 34 18336263432344431297
20567600 254 18187080620629513613
21033648 144 18335691763401645532
21033648 29 17458899349425187524
21049683 118 18188753020728079123
21401589 2 18410301323716709889
22950370 63 8790879700894463878
23559900 14 18342742863089446398
283562 15 18116710918785939147
2838139 119 18271523113474191276
2916195 48 18409730655633281949
3380486 145 17399808579819716419
3472631 163 18200313208926707853
351380 3 9511458926792388732
4073 2 18261674891768222826
4258327 124 17460046277465537653
46194498 28 13253639012918670689
474 4 18410013195798681815
5104073 3 18113896083345606210
53917941 68 18261383469120201671
543368 44 18272367556191081109
5969126 39 18054221313555812679
59755656 520 18260263036242574535
6328613 192 18261966227948180060
633830 44 18269556031727785527
7288768 16 18260548926629944003
9981440 41 18340486763559720034

> <PUBCHEM_SHAPE_MULTIPOLES>
458.46
14.47
3.42
1.18
10.93
1.39
-0.34
-14.77
0.92
-1.51
-1.12
-0.5
0.57
1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
974.854

> <PUBCHEM_SHAPE_VOLUME>
262.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$