52940465 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 17 16 8 8 8 8 8 8 7 7 7 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 7 -1 11 1 1 2 2 2 2 5 5 6 7 8 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 21 23 24 25 25 26 26 16 3 4 9 17 24 27 23 11 11 12 13 22 23 41 27 14 30 31 15 28 29 16 34 35 16 32 33 36 18 19 20 37 21 38 22 39 22 40 24 25 26 42 27 43 1 2 2 1 1 1 1 2 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 2 1 2 1 1 1 1 2 1 1 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 3.6093 4.0386 4.4137 4.302 -4.3995 -2.2007 -7.5662 -5.6569 4.6803 -1.7757 -6.3348 4.5018 4.3465 5.4044 5.2471 5.1815 2.3138 1.6872 1.5774 0.3243 0.2144 -0.4122 -2.5678 -3.9937 -5.0439 -6.1672 -5.7235 3.2992 4.5157 4.7864 3.4564 4.99 6.2842 6.4508 5.2593 5.9453 2.2416 2.0451 -0.0872 -0.3472 -2.2432 -5.0096 -7.1727 -3.4546 1.5693 2.6271 1.6784 -0.1942 1.2867 -1.3641 -1.3257 0.0859 0.523 -1.0709 -1.0791 -0.2492 -2.227 -1.384 -2.6178 1.259 1.5905 0.6825 1.3455 0.4376 0.769 0.7856 0.3816 0.4806 -0.0697 -0.4659 -0.551 0.6216 -0.8042 -1.4018 -1.6475 -1.0237 -1.916 -3.0925 -3.3393 2.0392 0.4136 1.6294 -0.013 0.0968 0.8964 -0.1634 -0.9965 0.7644 -0.1484 2.1827 0.2068 -2.1288 1.1202 2.2029 0.1933 0.054 1.1639 1.1086 -1.222 0.66 -1.7064 -0.803 0.5538 -0.6475 1.5888 -0.8138 1.4224 0.221 -1.0714 -0.9551 -1.8382 -1.1761 0.0642 -1.3122 -1.8637 2.1293 1.1189 -2.7392 -1.7247 0.7791 1.3174 -1.1108 -1.467 2.5316 -1.772 2.2368 0.8516 -2.8351 -1.5615 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0327CEB100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.6485 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.934 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 10316853 100 18408889533644588914 10670039 82 15358537424608008422 11991303 11 17907306446674230113 12422481 6 16271934753041000397 12616971 3 17418368086629139325 12730499 353 18337952394037901488 12778500 126 13398631607248010902 13533116 47 17989204850284319912 13782708 43 18409164420431007383 13914758 101 17489298643659650701 13955234 65 18201430433147487424 14251764 30 18409169935263603503 14528608 73 14779267496840629572 14767858 380 15068344518737011173 15183329 4 16630526250172671269 15301273 46 18334295371382431117 15352257 5 18410015463943061827 15510800 12 18338801088113219938 15799311 1 18130506435175550231 17844677 252 18410569574400165901 17909252 39 18188482463737556370 20567600 234 10735578220265502743 20567600 247 18341607096867089711 20645477 70 18411132520712104440 21196832 93 13913189975208863457 21315759 148 18408603677895662193 21344244 181 18333739013170829027 21421861 104 17060614495806629956 21623969 137 18411697686130393042 21641784 216 15574989503575363725 21859007 373 12679192561596102011 22033318 11 17416715521259293457 220451 1 17703508899747737117 22061861 79 18408600349121590343 2303208 19 18259704506247791889 23081809 10 16702016513427478917 23522609 53 16915679166266705473 239999 70 18187075170643296576 25122255 55 18187369835380105827 2838139 119 11891333136230555966 3004659 81 17775564239318049396 3089732 80 18335143072429117919 328310 630 12468632795280397375 33382 64 18343303647798432542 3411729 13 14404031756872552026 345986 75 17130983162411288354 34797466 226 17894633694404964269 3663271 9 16917061213664173239 3680242 22 17489585628261777174 4340502 62 18059280068218692296 46194498 28 18186518804927656996 465052 167 18341332215250377054 484989 97 18040445369341913754 504579 68 14490469781574533451 5104073 3 17917712366136256369 513202 73 18059576837378947129 513532 50 16950286217815381924 5718773 13 18120083984795793642 6700243 42 17241609411895016863 7918774 8 18261398832022553149 86090 222 18335990791631074714 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 511.21 18.43 2.64 1.92 24.88 1.47 0.21 10.39 2.16 -5.65 -0.06 1.36 0.02 2.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1067.744 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 37 60 41 12 26 17 16 52 46 19 55 43 25 28 49 47 18 40 35 7 21 63 48 5 59 62 27 65 10 51 50 36 29 23 64 31 56 42 8 14 38 4 13 54 33 44 30 15 24 32 53 11 3 61 57 2 67 20 9 66 58 6 34 39 45 22 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.29 10 -0.55 11 0.96 12 0.36 13 0.36 16 0.29 17 -0.01 18 -0.15 19 -0.15 2 1.45 20 -0.15 21 -0.15 22 0.12 23 0.71 24 0.05 25 -0.15 26 -0.15 27 0.22 3 -0.65 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.37 42 0.15 43 0.15 5 -0.28 6 -0.57 7 -0.52 8 -0.52 9 -0.85 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 5 5 24 25 26 27 rings 6 17 18 19 20 21 22 rings 6 9 12 13 14 15 16 rings 27 0 0 0 0 0 0 0 1 2