4369485 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 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 8 8 7 7 7 7 6 6 6 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 1 1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 30 31 31 33 33 16 45 17 18 30 33 32 33 10 13 15 17 18 20 29 53 54 29 57 11 14 34 12 17 35 13 18 36 19 37 16 38 39 16 40 41 42 21 22 23 43 44 24 46 25 47 27 28 26 48 26 49 29 30 50 31 51 32 32 52 55 56 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 10 6 14 11 34 2 1 11 10 12 17 35 1 1 12 11 13 18 36 1 1 13 6 19 12 37 2 1 16 1 15 14 42 2 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 46 47 48 49 50 51 52 53 54 55 56 57 0.513 2.7854 -0.49 2.4924 4.4231 -0.6052 1.3889 -6.3204 -4.6502 0.4321 0.4342 -0.685 -1.5678 0.0197 -1.208 -0.5425 1.6935 0.0479 -2.4835 2.3964 -3.7488 -2.0647 2.9674 -4.5931 -2.9091 -4.1733 2.3702 4.0893 -5.0526 2.9296 4.6361 4.0321 3.4429 1.3985 0.2937 -1.2455 -2.2043 -0.7607 0.8742 -2.2909 -1.0408 -1.2366 1.9457 3.1945 0.1117 -4.0859 -1.0813 -5.5641 -2.5496 1.5024 4.5483 5.5049 -6.9189 -6.706 2.8979 3.9637 -5.401 -3.7266 -2.7767 0.4418 3.8506 3.0075 -1.9779 -0.9329 2.7279 3.8421 -2.9225 -2.8685 -1.8941 -1.8324 -4.2715 -2.5349 -3.8862 -2.2257 -0.629 -0.6288 0.0063 -0.6768 0.5304 0.7871 0.4315 1.6386 1.5892 1.9867 0.2891 2.7456 2.6668 0.9975 2.1856 4.0601 -2.6238 -3.8469 -2.2486 -2.731 -4.7433 -4.9515 -2.6698 -1.8417 -4.64 0.6901 -0.5385 -3.4615 -1.5725 0.602 0.3399 2.5253 2.3807 -0.6483 0.6221 3.5454 1.9311 4.1289 5.0082 4.5389 3.3552 -1.5923 -2.0732 0.7164 1.8867 0.9452 -1.9259 -0.4676 0.7283 0.4825 -1.0433 -1.4181 -0.1664 1.0585 2.1731 2.4134 -1.5626 -1.827 -0.0937 -2.3803 -0.681 0.5613 -1.2282 -0.6135 0.6291 0.0416 -0.8553 -0.5547 0.1107 0.2069 0.5179 0.8752 1.7808 0.9088 -1.5139 -2.2915 -0.1869 0.4493 1.1308 2.0666 3.0045 2.7972 -3.1098 -2.8987 4.2004 -1.1959 1.0177 -1.0874 1.1441 -1.3721 -0.8571 1.0465 -0.4101 -0.9586 2.7293 1.6046 0.6693 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0042AC4D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 93.8516 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 82.226 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18200876175570206737 10764073 3 12759357945793070743 11070050 100 17896338930013355507 11370993 70 18200592617644405636 11582403 64 18412822478067620655 11763715 3 17041493176724446702 12156800 1 16482418743417383524 12633257 1 17242156054511170404 12788726 201 17174365754815581907 14020679 6 18335130995650572658 14468879 13 18055916738815035218 14705955 166 18045225100768658882 14739800 52 18266170648516577561 14950920 106 17321521114602585992 15444296 121 18263640844234427896 15475509 84 16963231575024853229 16067690 210 17762314208811130856 17974551 9 18264761229260032338 17980427 23 17908959051505358671 17980427 26 18335973160737395583 18681886 176 17770218259028200327 19304152 47 17261297620065174288 21344244 78 17396976860736647627 21475661 188 18272087197267486308 21591340 35 18120663426747878929 21927370 108 15965675006957243414 23559900 14 17770501937481298471 26353 1 11240004472575852242 3298306 158 17988636424042504505 35225 105 17244175865534250466 376196 1 18343581849862358085 3886686 26 18041265656571699074 4616759 239 14430181071879310291 469060 322 16760006122449611426 5081480 168 16481678850240760868 508180 173 17914640296710082646 56638632 10 18121470541528783706 57527306 92 17842825639071283506 57527585 21 12676938794856064200 5895379 119 16982658906395940625 6009941 240 18262254291572988734 6036956 94 17548121690543032821 6371380 46 18411134732652014324 7288768 16 18337380668616845149 79837 15 18187932841104850531 9981440 41 18128249197912149142 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 629.85 9.51 6.14 2.38 5.1 0.53 0.75 -14.64 0.7 0.31 4.32 -1.44 2.02 2.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1413.64 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 335.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 15 10 14 30 22 35 24 19 29 26 7 13 8 16 20 33 21 27 25 34 6 31 23 17 12 9 18 32 28 11 5 2 3 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.68 10 0.27 11 0.06 12 0.06 13 0.41 15 0.27 16 0.28 17 0.57 18 0.57 19 -0.14 2 -0.57 20 0.44 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 0.41 3 -0.57 30 0.08 31 -0.15 32 0.08 33 0.56 4 -0.36 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.4 54 0.4 57 0.4 6 -0.81 7 -0.42 8 -0.85 9 -0.85 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 16 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 1 9 donor 3 8 9 29 cation 5 4 5 30 32 33 rings 5 6 10 11 12 13 rings 5 6 10 14 15 16 rings 5 7 11 12 17 18 rings 6 19 21 22 24 25 26 rings 6 23 27 28 30 31 32 rings 33 5 5 0 0 0 0 0 1 4