69782635 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 8 8 7 7 7 7 7 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 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 17 17 18 18 20 20 21 21 22 24 24 24 25 25 25 22 24 23 25 10 13 16 8 14 31 16 17 16 19 19 41 42 9 10 26 11 27 28 15 12 29 30 15 32 33 14 34 35 36 37 38 18 20 19 21 22 39 23 40 23 43 44 45 46 47 48 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 8 4 9 10 26 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 46 47 48 -4.1626 -5.396 2.2196 5.031 0.1083 0.3091 -1.6032 4.3348 5.2803 2.956 4.5747 3.3445 2.9051 4.1822 2.5551 0.8048 -1.2295 -1.8658 -1.0328 -2.0304 -3.2654 -3.4227 -4.0412 -4.4341 -6.1218 4.1708 5.6235 6.1744 5.2584 4.2764 5.8957 3.6531 2.6976 2.2734 3.1395 3.9414 4.7306 1.6085 -1.5631 -3.7746 -2.4834 -0.944 -5.0365 -4.999 -3.5018 -7.1872 -5.9537 -5.8302 -2.2575 0.0807 0.8371 0.9244 -0.1893 2.0951 3.3535 -0.369 -1.4322 -0.3493 -2.7789 -2.6845 2.1287 1.97 -1.4223 0.9204 -0.1166 1.0589 2.1334 -1.2135 1.1234 -1.1575 0.0121 -3.1783 0.5113 -0.6254 -1.1367 -1.5297 -3.5423 -3.1007 0.8655 -2.7386 -3.5493 2.8524 2.5516 1.742 2.9184 -1.4043 -2.1377 2.0209 3.6483 4.0889 -3.9957 -2.6911 -3.5933 0.5073 -0.1711 1.5289 -0.6709 0.1832 -0.0787 -0.5204 -0.2739 0.4666 1.0104 -0.5684 0.0182 0.0939 0.1032 0.9988 -0.2629 -1.0823 0.8111 0.0456 -0.1603 0.2704 0.5692 -0.4687 0.3854 -0.3569 0.0706 0.3841 -0.9673 -1.6258 1.019 -0.6104 0.4911 -0.9027 -1.0579 2.0499 0.8123 -0.7941 0.7227 -2.1283 -1.0803 1.3441 -0.8058 0.7256 0.6068 1.2386 -0.0214 1.185 0.7801 -0.7213 -1.8064 -1.2455 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0428CC6B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.4779 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.805 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18341897350978434182 10906281 52 18130520630691082077 11045515 52 18187082858165862397 11135609 187 18116157864679624524 11796584 16 18273220810893154215 12107183 9 17906173945148484968 12236239 1 18408325475594061501 12553582 1 18128526253151325655 12760667 363 18271802376732466575 12788726 201 18202290160528903089 13009979 54 18056480544041838226 13140716 1 18343302565703966659 13167823 11 18410856572598843446 13533116 47 18411136918246951560 13862211 1 18273209782012924999 14341114 176 18410859828305392470 14790565 3 18194968440218315473 15099037 8 18338235960204470184 15183329 4 18336819802635127093 15196674 1 18410856602737421999 15250474 111 18411137996178397330 15537594 2 18339935903849215099 17349148 13 17917988348213486453 17492 89 18411984624675172198 17857418 61 18411978040194271562 18222031 100 17418370324650050053 20281475 54 18411697698956902385 20645477 70 18333449820564440078 21267235 1 18411427180431363715 22950370 63 18340209682344699603 235170 7 17168692141519115879 23522609 53 18127721338264218353 23559900 14 18411129255740381185 23598288 3 18201149962512369389 23622692 118 18339922594014628960 25147074 1 18269567064918974817 25222932 49 18054510476080722398 3004659 81 18333728005343033342 312423 11 18337966592793307808 314194 84 18196373843247727527 335352 9 18413386519733681389 3411729 13 16844428605299945480 350125 39 18338518521491661760 4073 2 18042128811236477786 46194498 28 17312824900495850220 463206 1 18194683906481357678 474 4 17968669319205569844 5104073 3 18272654575279013923 67856867 119 18408881863317768792 7164475 11 18409728431088603780 9709674 26 18261398870630176066 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 477.84 12.86 3.4 0.88 3.25 0.69 0 5.35 -2.36 -0.57 0.69 -0.02 -0.11 -1.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1036.628 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 5 9 4 7 6 2 3 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 1 -0.36 10 -0.04 12 0.14 13 0.37 14 0.27 15 -0.29 16 0.72 17 0.31 19 0.41 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.28 25 0.28 3 -0.57 31 0.36 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.4 42 0.4 5 -0.62 6 -0.62 7 -0.9 8 0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 1 7 donor 4 3 5 6 16 cation 6 17 18 20 21 22 23 rings 6 3 4 8 10 13 14 rings 6 5 6 16 17 18 19 rings 6 8 9 10 11 12 15 rings 25 1 0 1 0 0 0 0 1 3