5233201 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 35 8 8 8 7 7 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 2 3 3 4 4 5 5 5 6 6 7 7 7 8 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 21 21 22 22 23 25 26 26 26 23 9 20 26 24 42 6 9 10 8 27 8 9 11 12 15 16 13 28 14 29 17 18 19 30 31 21 32 22 33 20 34 23 35 36 37 38 24 25 39 25 40 24 41 43 44 45 1 2 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 7 8 9 11 13 28 3 1 8 6 7 12 14 29 3 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 -4.7382 2.2216 -4.727 -5.9643 2.6878 1.87 0.4727 0.5364 1.8852 4.0681 -0.5778 -0.4935 -1.993 -0.3462 4.7928 4.7653 -2.6954 -2.5928 -1.0618 -4.0348 6.1867 6.1592 -3.9323 -4.6533 6.8699 -4.7052 2.2273 -0.4293 -1.5241 0.6988 -0.7847 4.3503 4.2557 -2.2179 -2.0255 -0.9653 -0.6364 -2.1299 6.7417 6.6919 7.9552 -6.2322 -5.1428 -3.6806 -5.3008 -1.2338 -2.2779 0.2777 -0.082 -0.0798 0.9652 -0.7039 0.6688 -1.1749 -0.0487 -1.4977 1.4756 -1.1271 2.898 -1.172 1.1065 -0.5959 -1.3176 3.8554 -0.2455 -1.1406 1.138 -0.9671 -0.4311 0.0143 1.6959 1.8788 -2.5176 1.1679 3.2086 2.989 -2.1066 2.0042 -0.4499 -1.7364 4.8841 3.8095 3.6217 -2.0147 2.0368 0.0387 -0.2749 2.1823 2.0498 1.958 -2.9532 0.714 2.0959 -0.3368 -0.0347 -0.4332 0.1029 -0.352 0.3192 0.0071 0.3256 -0.6309 0.1456 -1.0809 0.4296 -0.3731 1.2148 -1.0885 -0.1407 1.0453 0.4708 -0.3319 -1.2581 -0.1911 0.0901 2.2443 -0.6673 0.6737 -0.5533 -1.1711 -2.0819 0.7425 -0.7098 2.1807 -1.9166 -0.5025 0.8676 -0.071 0.7994 -0.6287 0.1222 -1.2518 1.3669 2.3973 3.123 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004FDA3100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.7227 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 18336847354575913702 11089746 13 18060137656732800858 11315181 36 17846497075266837443 12166972 35 18198898296533473825 12236239 1 18273495684900886279 12516196 113 18408882970659377108 12741549 16 17240485832146226589 12788726 201 18187914037353036744 13009979 54 17773587429196509143 13140716 1 18116725208262568546 13533116 47 17458333110466022234 13911987 19 18114453535150298086 14068700 675 17416952006542956199 14790565 3 18335711567485842884 14840074 17 18410857672337253318 15183329 4 18411698799064941102 15876981 60 17346600807080492505 17844677 252 15140968378316727254 17980427 23 17846508062268239545 19489759 90 16630528448831936447 20511986 3 18272644624087754057 21033648 29 17168410666578906068 21236236 1 18336544919700154972 21267235 1 18187369801648173146 21641784 216 17968108482196697948 21792961 116 17095515167761825074 21814621 53 15430303742527942876 23081809 10 18201999945779060762 23175994 123 17894351094484003501 23402539 116 18341610434082727447 23522609 53 18198929018361468848 23559900 14 18187924058229032708 23569914 152 17109842701910006014 23845131 108 17471296145724668560 314173 85 18410301302236682676 34797466 226 16056606516422056768 350125 39 18335424561034340556 5104073 3 18189053256628626514 5171179 24 18200010963219790585 5283173 99 17458892748187203484 550186 7 15840721660183918745 57527295 17 17605528047769937895 59755656 215 18186802444721033734 6009941 240 16877945997596929177 7226269 152 17749389277959371616 7495541 125 14707500230023734854 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 513.44 15.32 2.57 1.72 14.96 2.71 -0.31 -2.22 0.42 -0.9 -0.47 -3.93 -0.08 -2.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1094.604 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.11 10 0.12 11 -0.18 12 -0.29 13 0.03 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 0.11 24 0.08 25 -0.15 26 0.28 27 0.4 28 0.15 29 0.15 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.45 5 -0.16 6 -0.52 7 0.01 8 0.1 9 0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 donor 5 5 6 7 8 9 rings 6 10 15 16 21 22 25 rings 6 13 17 18 20 23 24 rings 26 0 0 0 2 0 2 0 1 3