71466 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 8 8 8 7 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 6 35 15 37 17 38 5 8 22 6 7 18 9 19 10 20 21 11 12 23 13 14 24 25 26 27 28 29 30 31 32 15 33 16 34 17 17 36 1 1 1 1 1 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 1 1 2 1 2 1 1 5 4 6 7 18 1 1 6 1 9 5 19 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 0.617 -3.139 -4.4417 1.7792 1.7423 0.6695 3.1528 2.6893 -0.7049 3.663 2.2116 2.7461 -1.2907 -1.3346 -2.5542 -2.5981 -3.2078 1.4462 0.9561 3.1043 3.8925 2.0422 3.7231 4.661 3.032 3.7595 2.7091 1.1333 2.4538 3.1024 3.4316 1.7613 -0.7899 -0.8705 -0.2126 -3.096 -2.5412 -4.7372 -2.5691 0.968 0.8178 0.6357 -0.4514 -1.4876 -1.0564 1.6826 -0.8658 -1.7131 2.2422 2.758 -0.2313 -0.9517 0.3392 -0.3812 0.2643 -0.0964 -1.9343 -1.8393 -0.3526 0.2819 1.3398 -2.1275 -2.546 -1.0018 3.1975 2.4409 1.5919 2.3488 3.562 3.2072 -0.1824 -1.4511 -3.0557 -0.4468 0.9233 0.6687 0.9441 1.8288 -0.6221 -0.552 0.4352 0.0146 0.5849 -0.1222 -0.1533 -0.6934 1.2099 -1.1972 0.9253 -1.3804 0.7711 -1.5346 -0.4589 1.4272 -0.9444 1.354 0.9758 -1.4699 -0.0266 -0.5109 -1.0141 -1.5179 1.4173 1.2123 2.0562 -2.1494 -0.9072 -1.3698 1.8878 -2.2256 0.8008 -2.4984 2.5947 -1.5367 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001172A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.1517 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.675 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17531249401008720447 104564 63 17977384932803167244 11640471 11 18272085041088161437 11725454 13 15867678511384544463 12670545 47 17458064867613292387 13134695 92 18042393652337496782 13464514 151 18269567185953122748 13693222 7 18265332991890284700 14115302 16 17560508552006216615 14250199 8 18413388730660572276 15342168 16 18042972154114556125 15775835 57 18342454889083074085 16945 1 18262800657476414490 17357990 137 17916881122433868331 1813 80 18125449614128466766 18186145 218 18334282176204005839 18219364 16 18113614599077021899 18981168 100 18043259130965068718 192875 21 17846490405393766257 19765921 60 18268694181819804475 20510252 161 17183628131273016272 20645476 183 17846492681663058807 20671657 1 18272372005370602040 21475661 188 17533197697217560117 21486144 27 18113616815280257206 21524375 3 18339922739747987982 21639500 275 18409720777013198870 22094290 62 18343022172858671194 2255824 54 18408317787761110526 22892500 29 18041555841271911415 23175994 123 17969504801686626686 23402539 116 15625366914420181595 23557571 272 15983680346410000471 23558518 356 18118392080564838266 23559900 14 15285629933282316419 23598291 2 18202006499244864405 2748010 2 18188214328676474778 3060560 45 18339350860510599102 312423 11 18202289134163542335 350125 39 18117851116627788690 474 4 18408598192889771528 5262128 65 16198482054846677248 526903 126 17698995511879466545 6049 1 17385447621877212836 7364860 26 18201995556248247920 74978 22 18411982481301498382 7615 1 18060696212539097621 77492 1 18131347501288080439 81228 2 15808021935033895362 84936 182 18200583825935982760 9971528 1 18130219355651444658 9981440 41 17625235887047974896 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 327.26 6.74 2.49 1.44 2.53 0.64 -0.02 1.91 0.79 -3.02 0.01 0.59 0.31 -0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 662.388 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 192.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 19 7 15 10 6 8 13 16 9 5 14 11 12 20 17 18 4 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 20 1 -0.68 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 0.08 2 -0.53 22 0.36 3 -0.53 33 0.15 34 0.15 35 0.4 36 0.15 37 0.45 38 0.45 4 -0.9 5 0.27 6 0.42 8 0.27 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 1 donor 1 10 hydrophobe 1 2 donor 1 3 donor 1 4 cation 1 4 donor 3 8 11 12 hydrophobe 6 9 13 14 15 16 17 rings 17 2 2 0 0 0 0 0 1 10