5352005 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 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 7 7 8 8 8 9 9 10 11 11 12 14 15 15 16 16 17 18 18 19 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 9 10 12 23 17 24 14 32 20 25 13 21 26 10 13 14 11 12 15 16 18 13 19 17 27 20 28 19 22 29 30 21 22 31 33 34 35 36 37 38 39 40 41 42 43 44 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 -0.6271 0.5716 -4.9312 -4.594 4.5026 -2.1856 5.6463 -2.5763 0.1857 -1.9818 1.6164 -0.2618 -1.7203 -3.9636 -2.7721 2.3965 -4.1576 2.1915 -4.7519 3.7507 4.3253 3.5458 0.9988 -6.3404 5.1439 5.9884 -2.3115 1.9549 1.5966 -5.8232 3.9869 -3.95 0.1474 1.6303 1.5943 -6.6034 -6.7989 -6.7508 4.4016 5.8428 5.7045 5.5236 5.6795 7.0746 0.8136 -2.6468 2.7462 -1.9694 0.4555 -2.9456 1.0089 -0.6325 -0.2987 0.6259 0.0429 -1.5649 -1.8158 -0.7633 1.7638 0.0901 1.6374 0.3195 0.3763 0.4139 0.6902 0.6428 -3.1713 2.5458 -0.7548 2.3903 2.7473 -0.1129 0.2871 0.2181 0.8566 -2.6855 -3.5117 -4.042 -2.4597 1.9585 3.5324 2.1165 -1.5338 -1.092 -0.5599 2.9575 2.7978 2.4809 0.1347 0.5551 -0.3857 0.0552 -1.829 0.3443 0.6423 0.1017 0.2872 0.0398 0.3769 0.3702 0.2772 0.0003 -0.1238 -0.7788 -0.2257 1.6175 -0.1639 -0.694 0.5466 1.7023 -0.6875 -0.4832 -2.2265 0.5466 -0.1721 -1.7521 2.5271 -0.2372 2.6722 0.1652 -1.2875 -0.4855 -1.2631 -1.3696 -0.6069 0.4372 -2.4278 -1.4546 -3.1449 1.3592 -0.4211 0.6334 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051AA4500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 116.3215 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.787 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17688307211308034731 10498660 4 18411702062644091009 10670039 82 18260272923436274660 12107183 9 18044920295598239714 12236239 1 17604140515218235920 12390115 104 18341058424186534161 12403259 415 18342747316220848290 12616971 3 16443061703574652980 12633257 1 15068619418293157760 12788726 201 17245002771488610634 12916748 109 18336269045513369874 13140716 1 17975132364480811595 13540713 4 18337403626082484819 13540713 5 18192407733514153979 13544592 145 18201729461597150582 14341114 328 16588032311396244729 14840074 17 17168156623875041005 15196674 1 18409725132463802883 15238133 3 17676489445557407420 1601671 61 18260266326229591348 16752209 62 18336546130791196762 17980427 23 17894910758671561549 18608769 82 18411420644551403635 200 152 15195294135390561258 20554085 129 17986648451126200584 20645477 70 16988576697283356966 21033648 29 18130209567057260360 21279426 13 18271813376112297054 22149856 69 18118707431019407185 22182313 1 18265918911751317859 22393880 68 18202845435307331119 23366157 5 17824820044733413003 23557571 272 18270680986530943312 23559900 14 18343024354891864340 23569914 152 16550876257815005933 2916195 48 18270674380913537536 3298306 158 18201441346248098918 3472631 163 18408320008090690036 34797466 226 18202288042957226924 350125 39 18119808002089665619 38570 142 16516557485166178790 469060 322 18263944257808245273 495365 180 17845356783009131394 5104073 3 18260831441278787419 5265222 85 18195815296526795542 56616090 163 18337962186083009175 59682541 52 17059494019673505477 59755656 215 18268431239378991366 633830 44 18272642450570720444 7808743 9 18336258015810825425 9981440 41 18260831509777276619 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 493.98 13.61 3 1.28 0.74 1.21 0.31 -10.54 2.72 -2.5 0.07 2.35 0.01 1.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1078.863 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 9 2 11 7 12 4 5 3 6 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.16 10 0.08 11 0.03 12 0.09 13 0.47 14 0.08 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 -0.15 23 0.28 24 0.28 25 0.28 26 0.28 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.45 4 -0.53 5 -0.36 6 -0.57 7 -0.36 8 0.09 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 6 1 8 9 10 12 13 rings 6 11 16 18 20 21 22 rings 6 8 10 14 15 17 19 rings 26 0 0 0 0 0 0 0 1 5