23577110 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 50 51 52 53 54 55 56 57 58 59 60 17 8 8 8 6 6 6 6 6 6 6 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 1 1 1 1 1 1 2 2 3 3 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 19 19 20 20 21 21 22 23 23 24 25 25 26 26 27 27 28 29 29 30 30 24 18 54 31 60 31 9 10 12 15 9 11 13 16 10 11 14 17 12 13 14 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 18 19 21 20 51 22 23 22 52 53 24 25 26 27 55 28 56 28 57 29 30 58 31 59 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 5 9 10 12 15 3 1 6 9 11 13 16 3 1 29 28 58 30 59 31 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 1.8174 -3.2993 8.4988 8.7635 -5.0163 -4.8699 -2.8677 -3.5412 -5.7883 -3.8288 -3.6837 -4.4671 -4.323 -2.3707 -5.9448 -5.6546 -1.7329 -2.0139 -0.4112 0.6295 -0.9732 0.3484 2.0005 2.63 2.6947 3.9535 4.0182 4.6477 6.0277 6.6768 8.0798 -3.1543 -6.1946 -6.6504 -3.2698 -4.2386 -4.0842 -3.021 -5.2928 -3.9173 -5.1466 -3.6699 -1.8033 -1.7015 -6.7912 -5.4125 -6.35 -5.0173 -6.498 -6.0563 -0.1466 -1.1778 1.1477 -3.2982 2.2221 4.4427 4.5245 6.5491 6.208 9.4299 1.8476 2.595 -2.3785 -1.0637 -0.5158 -1.3002 -0.1067 -2.4666 -0.7056 0.4435 -0.3351 -1.8829 -2.6552 -1.502 0.0622 -1.4927 0.8989 2.1933 0.5046 1.4046 3.0934 2.699 0.996 1.153 0.4309 0.7449 0.0226 0.1797 -0.247 -1.1287 -1.4883 -3.4349 0.2576 -1.3667 0.5932 1.4245 0.596 -0.741 -2.5797 -1.7768 -3.3627 -3.1021 -1.4083 -1.9536 -0.6065 0.2076 1.0325 -1.9099 -2.177 -0.5409 -0.491 4.1048 3.4131 3.5199 0.304 0.8666 -0.3937 0.1879 -1.6164 -2.6511 -2.4755 0.9588 1.052 -0.7934 -1.2877 1.1301 0.0556 -0.6693 0.038 -1.0384 1.3614 -1.7437 0.6368 -0.4272 -2.3609 2.4322 0.313 0.7505 0.1051 0.3346 0.9799 0.772 0.1193 -1.1155 1.1891 -1.2806 1.0242 -0.2107 -0.3822 0.41 0.1226 -1.0069 0.3751 -0.1242 -1.9732 -0.7804 1.7728 2.1392 -1.9379 -2.6878 0.4753 1.3975 -1.3629 0.3174 -2.5532 -3.3074 -2.0532 3.2197 2.2879 2.7969 -0.2346 1.3207 0.9554 1.2592 2.1606 -2.2452 1.89 -1.2325 1.257 0.9062 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0167C21600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 113.6579 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 63.199 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 10592042474907168676 10369192 42 12179846069885506411 10391435 84 18336817689447745154 10930396 42 13398632784396383207 11135926 11 18187925036753849163 11315181 36 18261114071401408584 12166972 35 18040439931802085732 12236239 1 18187652405563154540 12553582 1 18271816777974113777 12760667 363 18272367577032343145 12838863 1 17774707762636235335 13782708 43 17677616543633389227 14068700 675 18410855456661967276 14279260 333 18333730183356404250 14705955 166 16199883764836620835 14849402 71 13038319533849787770 15183329 4 16515398548075566688 16114785 44 15409783449718573993 1813 80 17916040108272921169 18927931 339 18272938223720159381 19246450 95 18057347041046184603 19311894 1 18197494232590677811 21033648 29 14764085436237244817 21033650 10 14779540162960930677 21424621 283 10735868475120756644 21756936 100 10951758682177022572 21792961 116 18186517692462308067 22393880 68 16733260252520908689 23389318 12 17749117678394486446 23522609 53 17842589445386701136 23559900 14 18268419312534937305 23576562 1 14924811028585271318 25025965 108 17845070906177090846 3004659 81 18186794803556833200 312425 54 16271940297701341926 32027 91 18341888653479424528 3383291 50 18408606980799964218 3711267 37 12247381433826089930 397830 11 17845921993212330584 4098825 35 16950565510521587117 4403749 210 13758069697281601141 463206 1 18340488992357771234 4756326 101 14691747407438551923 484985 159 18410018762878411051 497634 4 15285630045869324695 5080951 261 18059008376766538337 5104073 3 17416413267030181467 5372103 7 12246576474970321307 54039377 194 18260558843535675690 5470011 282 17821732741575179070 559249 180 18410012100661447961 57527293 21 17560239253272560172 57527295 17 15213010553232632481 6691757 9 18127978512168177969 7970288 3 18341612684688425014 9953998 17 16630528418687888458 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 622.23 20.03 2.87 1.87 39.84 0.64 -0.53 -17.7 -0.69 -0.58 0.67 -2.25 0.12 -0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1369.904 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 338.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 17 16 7 11 15 13 12 10 14 6 5 2 4 9 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 17 -0.14 18 0.08 19 -0.15 2 -0.53 21 -0.15 22 -0.15 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 0.03 29 -0.18 3 -0.65 30 -0.14 31 0.71 4 -0.57 51 0.15 52 0.15 53 0.15 54 0.45 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 60 0.5 7 0.14 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 10 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 31 anion 6 17 18 19 20 21 22 rings 6 23 24 25 26 27 28 rings 6 5 6 7 9 10 11 rings 6 5 6 8 9 12 13 rings 6 5 7 8 10 12 14 rings 6 6 7 8 11 13 14 rings 31 2 0 2 1 1 0 0 1 3