3247059
  -OEChem-06042102433D

 73 77  0     1  0  0  0  0  0999 V2000
   -6.4864   -0.6644    2.0612 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8570   -0.6644    1.2295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439    0.8168   -0.6849 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0818   -0.5904   -0.6145 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5997   -0.5895   -0.8219 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2700    0.3194    0.2493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0332    0.4354   -0.5026 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0529    1.6446    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879   -1.4213   -1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8379    0.3846    0.0536 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5873    1.7099    0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981   -0.8264   -1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619   -2.0160   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566    1.5162   -0.8197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3141    1.5423   -2.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124   -1.0123   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4697    0.9477    1.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6456   -2.0651   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2191    1.3000   -1.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092    1.0441   -0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9091   -1.1798   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9907    0.8193    1.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4335   -0.6249    1.2266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7937    2.7565    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2583    0.2866    1.0224 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.1874   -1.3504    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8288   -0.2067   -1.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0895   -0.1764    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9581    2.2261    1.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203   -0.5950   -2.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8657   -1.5478   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989   -2.5626   -1.6453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051   -2.5596    0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0479    0.4216    2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1085   -3.0357   -0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7076    1.0040   -2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9718    2.3474   -0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2928    1.2784   -1.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7267    0.1989   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1936    1.8427   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2077   -2.2331   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056   -0.6814   -0.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4661    1.4746    0.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3480    1.1765    2.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0839   -1.2450    2.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    3.3814   -0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479    2.5087    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800    3.4024    0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6427    1.5309    1.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579   -0.1200    1.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9384    1.1235    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1754   -0.1232    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8287   -0.5641    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4982   -2.3006    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
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  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
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  8 35  1  0  0  0  0
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  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
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 13 42  1  0  0  0  0
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 14 20  1  0  0  0  0
 14 24  1  0  0  0  0
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 15 47  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 25  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 23  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 22 23  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 66  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3247059

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.3
10 0.14
13 0.14
16 -0.28
18 -0.29
2 -0.68
21 0.14
23 0.28
25 0.09
26 -0.05
27 -0.04
28 0.09
29 0.09
50 0.15
66 0.1
67 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 donor
1 24 hydrophobe
3 27 28 29 hydrophobe
5 3 4 7 9 12 rings
6 10 16 17 21 22 23 rings
6 3 4 5 6 8 11 rings
6 5 6 10 13 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00318BD300000004

> <PUBCHEM_MMFF94_ENERGY>
89.5541

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.766

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18342172293367637280
106641 1 17989487442174300987
10693767 8 12613018497207477872
10763959 59 10231745700114265146
11456790 92 17274814715553561850
11578080 2 16700596008565086730
11646440 116 17846778503436888112
11963148 33 18186795868277291370
12035758 1 18202842158183570984
12166972 35 15574717997333518236
12236239 1 14923948907898769388
12670543 26 7853574608569972391
13540713 4 17984427339107241061
13668630 136 15213304157998158475
13782708 43 17749107759896013354
13811026 1 18409444774753426733
14068700 675 17313106371831818277
14251764 18 17346312721963937837
14849402 71 17274533355739127929
15183329 4 8430322325050445463
15188451 53 17603303756720285479
15510800 12 17822026319495547227
1813 80 17676491635457784189
18222031 100 16588032307317308861
18608769 82 18412545427023099934
20028762 73 18040437697907713867
20105231 36 18201443546078417566
21267235 1 18343306929617735670
21304304 249 18187650245511115819
21424621 283 13183029510070014191
21521239 73 12684807814354392416
21623969 137 18342460322190167211
21637258 2 17022619780011987805
21756936 100 15769773559799468829
21781051 124 18337967735661173974
21792934 111 18411415108138443061
22149856 69 18200329740245020913
22224240 67 17703792527141256007
23522609 53 18047226087620759101
23569943 247 17319284313052173306
25222932 49 18040427776960359010
255183 313 17704069629609203303
29717793 49 12973603330761081306
3004659 81 10953459643396317255
3009799 131 7925911474028972383
3178227 256 18202562895616204120
3383291 50 18259985989715029651
392239 28 17846227687298600625
397830 11 18344146981928112767
4340502 62 18131071532644144214
465052 167 17967817154332601820
5104073 3 18199187282690483001
59682541 35 18341048605078678608
6081469 158 18040994069131137175
9953998 17 18273216396473849883

> <PUBCHEM_SHAPE_MULTIPOLES>
585.07
19.69
2.25
1.52
11.3
0.13
0.01
-7.65
-11.75
0.88
0.33
0.05
0.11
0.98

> <PUBCHEM_SHAPE_SELFOVERLAP>
1231.506

> <PUBCHEM_SHAPE_VOLUME>
329.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
