39967685 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 16 8 8 7 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 2 3 4 4 4 5 5 6 6 7 7 8 8 9 11 11 12 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 16 26 10 12 8 10 27 6 9 7 10 11 12 9 13 15 14 28 16 17 29 19 20 18 30 21 18 31 32 22 33 23 34 25 35 24 36 24 37 38 26 39 40 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 7 6 12 11 28 14 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 -0.6607 0.6781 -2.4268 2.6989 1.3287 0.6756 -0.7758 3.4041 2.7085 1.3443 -1.5276 -1.3111 4.7783 -2.9902 3.4134 -0.4683 5.4692 4.7878 -3.7615 -3.6066 0.5014 -5.1491 -4.9943 -5.7654 1.0941 0.5549 3.2066 -1.0595 5.316 2.8958 6.5381 5.3268 -3.2951 -3.0226 0.771 -5.7497 -5.4743 -6.8458 1.8726 0.8159 3.8638 0.6556 1.4138 -0.1434 -1.024 -0.4153 -0.1856 -0.7988 -1.2309 0.0886 -1.2914 1.2002 -1.0112 -1.3403 -1.8867 2.3299 -1.6659 -2.1033 -2.0016 -0.7258 2.3441 -2.0484 -0.7728 -1.4339 3.6313 4.5518 0.1705 -2.2747 -0.6732 -2.2334 -1.8355 -2.6135 -2.4846 -0.2114 1.4908 -2.5631 -0.2956 -1.4706 3.8713 5.5958 -0.5251 -2.4088 -0.7084 -1.6363 0.6492 -0.292 -0.1653 -0.6227 0.5076 -1.5545 -0.042 -0.2449 -0.7504 0.0991 1.522 0.2112 0.2675 1.4026 -0.8568 1.189 1.1895 -0.7227 1.3233 0.3673 1.3366 0.4651 -2.4582 -0.0516 -1.632 2.4131 0.1768 2.1957 -1.712 1.9484 1.7976 -1.467 2.1727 0.4719 2.049 0.3635 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0261DBC500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.4701 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.629 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 11265709 11 18411980269171489439 11552529 35 18053109703168122154 11578080 2 17987540176389420644 11763715 3 18268409391534588140 11963148 33 17107917431570395535 12160290 23 17837179916991841189 12236239 1 18131063857252996454 12516196 113 18410295795941325386 12553582 1 18410295804642139963 12788726 201 18270107028544706642 13009979 54 18128250276302290350 13134695 92 18341612560413162455 13140716 1 18336549420667723248 133893 2 17900560990034089157 13583140 156 17606987232712360890 13590594 115 18410566289256327177 14178342 30 18052540169093412274 14347332 77 18193268814084970622 14466204 15 18336538435000645129 14739800 52 16734955523858525449 14787075 74 18269266877412872420 15042514 8 18265894855148336945 15163728 17 9151174293929052825 15439362 3 18122346766297256465 15927050 60 17687462365079924990 17492 89 18267303330135095786 17980427 26 17831305999363925916 1813 80 18260823791535947943 18222031 100 18187649080942027847 200 152 17988923387781522079 20600515 1 17895183398736993971 20642791 105 18128822030506301485 20832881 197 18343021086685756211 21133665 82 17541090971367562172 21304303 282 17547316826018087805 2132832 1 18131066065456679804 2297311 6 18262509403444739878 23366157 5 18123748647843460181 23419403 2 18126312803211344629 23557571 272 18042391586120695526 23559900 14 17560239103523542367 23845131 108 17252292610710887313 244849 19 17984451597367326621 314173 85 18334573564023575959 3411729 13 17897725357935854288 345986 75 18129674109089208842 4058900 60 17692797203977812492 4409770 3 18053388974774076805 463206 1 18342739581096531747 469060 322 18263350538007586426 474 4 17761495794819965297 5171179 24 18337408049766859309 5895379 119 16952497322560963617 6086070 43 18337968839678128917 6371380 46 18272937129352987459 7164475 11 18268706289601942338 7471813 234 18412823564488189228 9841814 1 18263071141853016335 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 517.22 10.47 4.41 1.53 3.24 7.42 0.26 -12.88 -1.84 -0.61 -1.08 -0.63 -0.02 -0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1137.577 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 4 26 21 45 32 52 15 30 47 12 53 51 36 6 39 25 10 46 44 3 49 38 5 11 16 29 9 34 8 48 14 33 18 2 28 40 27 19 50 13 17 23 37 20 31 7 43 24 35 41 42 22 54 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 40 1 -0.08 10 0.63 11 -0.18 12 0.64 13 -0.15 14 0.03 15 -0.15 16 -0.05 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.11 27 0.37 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 5 -0.63 6 0.44 7 0.03 8 0.12 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 5 1 16 21 25 26 rings 6 14 19 20 22 23 24 rings 6 4 5 6 8 9 10 rings 6 8 9 13 15 17 18 rings 26 0 0 0 1 1 0 0 1 3