21770379 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 16 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 6 1 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 13 13 13 8 9 11 13 11 12 25 12 7 8 15 16 9 11 14 10 17 18 19 12 20 21 22 23 24 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 6 11 9 14 2 1 8 1 6 10 17 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 -0.4567 3.2309 2.2482 -3.9863 -3.1591 -0.1434 1.0027 -1.2576 1.2091 -2.2116 2.2092 -3.1429 4.4574 0.7008 0.1753 -0.4599 -1.7438 1.7508 1.7608 -1.6773 -2.8529 5.1873 4.8398 4.3074 -4.606 -2.4551 0.1738 1.3668 0.9407 1.1967 0.1329 -0.2928 -0.863 -1.767 -0.4738 0.5216 0.636 0.8832 -0.0969 0.1828 1.0824 -0.8847 -2.2673 -1.9323 -0.1579 -1.3275 0.5134 0.6989 1.9541 1.6619 0.2172 -0.7458 0.9712 -1.176 0.929 0.6308 -0.2366 0.545 0.0503 -0.5718 0.0873 -0.1565 -0.544 -1.2721 1.6088 0.3891 1.5255 -0.758 0.9821 -1.4751 -0.8263 -1.2691 0.4645 -0.7113 -0.9347 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 014C308B00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 20.0994 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.577 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10726558 24 18410863152657506982 11543360 7 16128369415283961820 12138202 97 18341901843551207774 12251169 10 11963391825827593583 12500047 106 18337670931682036774 13380535 21 18335711532746315931 13380535 76 18410856551192780018 13618510 140 18409448051164535965 13705890 14 15051728716008103380 14252887 29 7925635535349905100 14897335 6 18409163307533376054 15279308 100 18339924939040197416 15775835 57 18409730646953618231 17834072 32 18187648036990779165 18186145 218 18201718470216586473 200 152 15985111816518799396 20281407 28 8718557111637684978 20361792 2 10592040263146847123 20645477 56 18265058101203933856 20653085 51 18341898557652832082 20671657 1 18341039718865702490 20671657 53 14189577450780965992 20828058 34 18411983576269842629 21119208 17 16702305645766304468 21499 59 18408882919415344175 21524375 3 18409162212343186763 22926399 65 18336833086557373876 231179 274 17822006480339570572 23402539 116 18340479049460287572 23402655 69 18200588108292546909 23559900 14 18272378607558307868 23598291 2 17772752663378514167 25 1 18341618083361420202 2748010 2 17984705786026298106 305870 269 18114175302921199403 6333449 129 18338519741399218571 6430166 295 18334010605901687028 81228 2 17832140898135748627 83771 10 10087639303656713175 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 242.93 6.81 1.91 0.93 1.63 1.26 0 -4.56 1.67 -0.33 -0.18 -0.26 -0.22 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 469.289 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 149.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 26 31 4 22 29 1 24 20 21 12 28 15 34 16 14 11 18 33 19 27 25 17 30 7 32 9 3 13 10 35 8 23 6 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.46 10 0.06 11 0.66 12 0.66 13 0.28 15 0.45 16 0.45 2 -0.43 25 0.5 3 -0.57 4 -0.65 5 -0.57 6 -0.91 7 0.56 8 0.73 9 0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 3 4 5 12 anion 5 1 6 7 8 9 rings 13 2 2 0 0 0 0 0 1 1