4258012 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 49 16 16 8 8 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 1 1 1 1 2 2 3 3 4 5 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 19 19 20 21 22 22 23 23 24 24 25 26 27 27 28 28 29 6 7 9 26 26 29 12 13 18 20 10 11 14 17 42 12 30 31 13 32 33 15 34 16 35 17 18 36 37 38 39 40 41 20 19 21 22 21 23 24 43 25 44 25 45 46 27 28 47 29 48 49 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 12 3 10 15 34 3 1 13 3 11 16 35 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 49 1.6831 4.2284 1.2609 -2.5095 -1.0619 1.7194 1.2132 0.0852 0.8856 1.3467 -0.125 1.479 0.002 -0.7574 0.5901 -0.0642 -0.4525 -2.1711 -3.164 -1.4062 -2.7972 -4.4908 -3.7508 -5.4398 -5.0705 3.4085 4.1757 5.5081 5.6746 1.4297 2.1745 0.6456 -1.0945 2.5161 -0.806 0.6736 0.8815 -0.467 0.7588 0.0381 -1.0119 1.4381 -4.8059 -3.4858 -6.468 -5.8108 3.825 6.3039 6.5763 -2.1271 -1.9941 4.0725 2.0105 -3.0521 -3.4716 -1.8632 1.5832 -1.0827 1.6406 2.6961 2.9927 4.0128 0.5135 3.1121 5.2043 -0.7722 0.8506 -0.2408 -1.8967 -1.5647 0.0615 -2.5859 -0.9577 -2.279 -1.6377 -1.0391 -0.8555 -1.3303 0.8407 1.5332 2.6384 2.6388 3.0936 4.1159 4.1147 2.3788 2.9517 5.1787 6.1409 5.226 -0.29 1.0834 -3.6235 -0.7204 -3.0708 -0.7378 -0.3977 -1.3188 -0.1887 1.2436 -0.122 -0.238 0.6957 0.3534 -1.5352 0.4042 0.892 -0.3319 1.328 -1.0388 0.5594 0.3365 -2.2756 1.506 0.5568 -0.0221 -0.1116 0.4801 0.1304 -0.4436 0.0418 -0.5312 -0.289 -0.1999 -1.1408 -0.671 0.6113 -1.0747 0.3798 2.1076 1.8368 -1.38 -0.1728 -2.7083 -3.0343 -2.0456 2.2287 0.9472 2.0525 1.2394 -0.6375 0.2263 -0.7888 -0.3579 -2.1192 -1.2441 1.2072 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0040F8DC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.6495 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.864 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18123466348945652795 10670039 82 18192164715927624798 10930396 42 18121186958203244450 1100329 8 18339648833015726385 11045515 52 18260547775330678413 11049842 53 17395014700458851364 11115154 58 17557388074426845309 11963148 33 17400358348540176483 12156800 1 15866282071419057796 12160290 23 17684956620871562852 12166972 35 17822014203139603710 12553582 1 18266763336232706178 12788726 201 18265050241313763826 13140716 1 18411984654728822328 13540713 4 17972027313869533059 138480 1 18339922718178238593 140371 6 18341059518564196879 14068700 675 18413106169020153877 14081887 123 18196647402704817146 14790565 3 17404586572022745745 14955137 171 18341607165554528003 15230672 131 17401201665991283896 15439362 3 18117837930956831821 15927050 60 17692814104995148190 167882 2 18119813761815012828 17980427 26 17697869625095175525 18336668 15 18186804681744263662 18681886 176 18342452698855929610 20642791 13 18200035023308993240 20642791 239 17824002184570788046 21033648 29 17560785615893668339 21049683 271 18261118525240154005 23366157 5 17970341740177460491 23402539 116 18338230471094237278 23557571 272 18198910218935790246 23559900 14 18339069519115243611 24771293 8 18129934684960519122 24771750 20 18118411867657694599 283562 15 18265613169813408490 3298306 158 17834966638929601516 335352 9 18410569570964418263 350125 39 18335141977945024421 4280585 95 18335127700598461482 463206 1 18340209716330138614 469060 322 18337115540855187296 532947 4 18124596637601592776 57527585 103 17389422313615334266 6443956 14 18411699932461514424 6669772 16 17695064796396430908 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 565.2 9.54 5.84 1.29 1.6 8.07 -0.31 -10.12 -1.2 0.64 1.23 0.78 0.93 -0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1206.28 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 21 19 66 47 9 67 48 36 30 34 51 6 55 17 69 45 56 16 64 49 39 54 18 8 14 41 43 5 59 23 40 10 4 68 46 57 25 11 29 63 15 3 20 7 58 65 42 22 61 27 35 53 24 31 12 52 2 62 60 28 13 38 32 33 44 37 50 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 1.5 10 0.37 11 0.37 12 0.28 13 0.28 14 0.11 17 0.21 18 0.47 19 0.09 2 -0.08 20 0.47 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.02 27 -0.15 28 -0.15 29 -0.11 3 -0.56 4 -0.57 42 0.42 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.65 7 -0.65 8 -0.84 9 -0.75 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 donor 5 2 26 27 28 29 rings 6 14 17 18 19 20 21 rings 6 19 21 22 23 24 25 rings 6 3 8 10 11 12 13 rings 29 2 0 2 0 0 0 0 1 3