150408 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 21 21 22 22 23 24 13 44 14 45 4 7 27 13 14 16 7 8 11 8 9 12 25 26 17 10 15 11 20 28 18 21 29 30 31 32 19 22 33 34 35 23 36 19 37 38 24 39 23 40 24 41 42 43 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 -5.7726 -5.8201 -2.5781 -4.0158 -0.373 1.7875 -1.8583 0.3882 2.4036 1.6191 0.2342 2.572 -4.3693 -4.4114 3.8029 -4.7033 -0.2069 3.9569 4.5641 2.244 1.9472 4.3979 0.5679 3.6232 -2.0884 -2.0925 -2.3003 -0.3729 -4.0272 -3.9528 -4.1072 -3.9947 -4.4318 -4.4164 -5.7951 -1.2762 4.5807 5.6422 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18266460893753566866 10622 236 17844499237508331879 10693767 8 18202567272325542494 10906281 52 18335150825477908272 10967382 1 18410578414043416200 1100329 8 18338513166411099362 11135609 187 18337397161840387984 11471102 20 18409445903775736100 11578080 2 13408804383216865044 116883 192 18196373606976436388 12107183 9 18053672374085741857 12236239 1 17917996070728046043 12553582 1 18193547879252290059 12730499 353 18263650734667748179 13009979 54 17845384266499311467 13140716 1 18194677305817406152 13782708 43 17603307046766143875 138480 1 18410575080795873264 14341114 176 18409455804181879131 14790565 3 18121225539367917108 15042514 8 17474104302906152322 15081414 286 18410858767612130676 15196674 1 18410576184512336385 15250474 111 18129369553354356095 15927050 60 17981044429955210590 1601671 61 18410572894393489752 16087824 20 17906455424927512977 16945 1 18409741664330592544 17349148 13 17632300085805168943 17818456 19 17631178481018869937 17844677 252 18411708673199788907 20612939 158 18409446968906598093 20645477 70 18335139808274623938 21033648 29 17385714782403172541 21033650 10 16298947529000186237 21267235 1 18340495478243412094 21279426 13 18335700486301135093 21285901 2 17894623760335337764 21421861 104 18115583725908258970 21478907 32 18050004394314908960 21641784 216 17898029957649223628 221357 26 18335972083243500757 221490 88 18408326596559472315 22289505 5 18335410236452985772 2334 1 17762345017407681120 23559900 14 18409446990455489066 24771293 8 18201424927152167520 25147074 1 18194416493933773928 2748010 2 17977678824862523168 3004659 81 18187366489537499258 3421961 26 18411980252186656336 34934 24 18341327885991868590 350125 39 18339361860617617448 3882209 13 17036375529765532139 3886686 26 11086963303747269604 4073 2 18114188583424270195 46194498 28 17677051360222861165 5104073 3 18410293610214019803 5281201 14 18335138713326755007 543358 83 18412267207288455017 602551 16 15338828815628609495 6443956 14 18409170995862316252 70251023 43 18122068602613795642 7164475 11 18267303119501772060 7471813 234 18272077263081619556 8272917 22 18411704283321180334 9709674 26 18334860566997691267 9981440 41 17620461850162412353 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 477.19 11.12 3.54 0.84 15.14 0.82 0.25 -3.33 1.17 -3.56 -0.23 0.85 -0.06 -0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1068.217 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 255.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 4 10 11 12 9 5 6 8 14 7 2 3 13 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 -0.68 11 -0.15 13 0.28 14 0.28 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 27 0.36 28 0.15 3 -0.9 36 0.15 37 0.15 38 0.15 39 0.15 4 0.27 40 0.15 41 0.15 42 0.15 43 0.15 44 0.4 45 0.4 5 -0.14 7 0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 cation 1 3 donor 6 5 6 8 9 10 11 rings 6 6 8 12 17 21 23 rings 6 6 9 12 15 18 19 rings 6 9 10 15 20 22 24 rings 24 0 0 0 0 0 0 0 1 1