156376 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 17 8 8 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 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 14 15 15 16 16 17 17 18 19 20 20 21 22 20 18 39 21 40 5 8 14 6 7 23 9 11 12 24 25 10 26 27 10 15 28 29 13 16 13 17 18 20 30 31 19 32 19 33 22 34 21 35 36 37 22 38 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 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 5 4 6 7 23 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 4.9393 -3.6785 -5.2418 2.6114 1.1485 0.6321 0.3475 3.3293 1.5246 3.0026 -0.7571 -1.1425 -1.6755 3.1207 1.0445 -1.2027 -1.9841 -3.0654 -0.313 4.6142 -3.8968 -3.3575 0.9314 0.6069 0.573 4.4163 3.0715 3.474 3.4247 2.6384 2.9315 1.7284 -2.2299 -1.5708 -0.6795 5.2563 4.9458 -3.9988 -3.1455 -5.447 -1.8835 1.254 -0.9325 -0.6466 -0.503 0.9044 -1.5273 0.4367 1.9939 1.7792 1.1079 -1.3515 -0.0535 -1.937 3.2814 2.4177 -2.4743 0.0654 3.4918 -2.0381 -1.0586 -2.3266 -0.6699 -2.5489 -1.4218 0.3697 0.4547 1.837 2.5811 -2.7703 -2.07 4.1248 2.6525 -3.4698 4.4909 -1.358 -3.0451 -3.2034 1.7083 0.0118 -1.358 0.3676 0.2665 0.1774 0.3967 0.0788 -0.4391 0.868 0.0494 0.2208 -0.1213 -0.248 -0.0926 0.6539 -0.2084 -0.3754 -0.2687 0.0854 -0.4165 0.3851 0.0806 -0.1022 1.4632 -0.1437 -1.5086 0.8032 1.936 -0.7689 0.8389 0.1334 1.7265 -0.2567 -0.6306 -0.4093 -0.6343 0.9476 0.6624 -0.1102 1.0426 0.3802 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000262D800000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 70.2358 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.616 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17907265812848097058 10369192 42 17343192390381248120 10411042 1 18409727344055559474 10616163 171 17979074113086087399 10967382 1 18337668744968611689 1100329 8 18339361838694907881 116883 192 18411698760183044180 12011746 2 18267017263505289493 12403259 327 15554160458552432614 12553582 1 18336818719543979362 12788726 201 18116715119221217546 13009979 54 18059307534033390691 13140716 1 18411698772761984705 13583140 156 14332825081301775454 138480 1 14807970926657814272 14022347 108 18260546727728157418 14178342 30 17693919096827049234 14251757 5 18264222343729321782 14790565 3 17331970421993988664 14866123 147 17980199677948122785 15042514 8 18121213178361595450 15196674 1 18410854360796018593 15442244 35 18411417340930184105 15536298 74 18342174513791876074 15664445 248 18194697079773685692 16728300 4 16163543565340041963 16945 1 18265321833343606120 17492 89 18194682798706972931 17804303 29 18341332197659005326 1813 80 18341623594126467982 19591789 44 18338234868892185291 20028762 73 17045705401291119150 20739085 24 18338255815827697705 21029758 27 18335990778576509878 21267235 1 18410581686302678235 21279426 13 18335409146327825733 21421861 104 18187351134934042600 221490 88 18190466154043647227 22182313 1 18265874939612202532 2255824 54 17829889093984956276 22907989 373 17824820044912326260 2297311 6 18340216176509720990 23184049 29 18410004412801610020 2334 1 18338509871368998655 23366157 5 17970343926368457732 23463225 33 18338232794686829357 23557571 272 18056483851240840318 23559900 14 18340481257063044946 2748010 2 18339061710527329628 3091708 16 9642456941317487016 335352 9 18338796706929222701 350125 39 18267026055008373792 352729 6 17185020675449815226 4409770 3 17900529078216161237 5104073 3 18412824685490497851 7097593 13 18267862972414325807 7237137 82 18188498952280555684 7364860 26 18194681703125665928 84936 31 16128106528730575847 8863177 126 17824279291735408803 9709674 26 18192432089603724571 9981440 41 17184181185332112201 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 437.9 8.28 3.85 0.82 0.65 2.41 -0.1 -6.64 0.08 0.72 -0.55 0.66 -0.18 0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 958.841 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 237.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 4 1 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.29 10 0.14 12 -0.14 14 0.27 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.53 20 0.29 21 0.08 22 -0.15 3 -0.53 32 0.15 33 0.15 34 0.15 35 0.15 38 0.15 39 0.45 4 -0.81 40 0.45 5 0.41 6 -0.14 7 0.14 8 0.27 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 donor 1 3 donor 1 4 cation 6 12 13 17 18 21 22 rings 6 4 5 6 8 9 10 rings 6 5 6 7 11 12 13 rings 6 6 9 11 15 16 19 rings 22 1 1 0 0 0 0 0 1 18