59078726 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 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 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 13 14 14 15 16 16 16 17 17 17 9 30 12 13 5 6 12 7 18 19 8 10 9 13 9 11 14 20 15 21 16 17 15 22 23 24 25 26 27 28 29 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 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 -1.5302 2.1243 -3.6758 0.4917 -0.9527 1.208 -1.6316 0.5003 -0.9661 2.6077 1.2108 1.1399 -3.1 3.2949 2.5976 0.5349 -3.8536 -1.426 -1.0703 3.1963 0.6949 4.3754 3.1281 0.17 -0.2829 1.301 -4.1131 -3.2561 -4.7633 -2.4936 -2.4629 2.5991 -0.3395 1.2375 1.2117 -0.0147 -0.0883 -1.2343 -1.2402 -0.0623 -2.4507 2.4576 -0.0149 -1.2772 -2.4715 3.6929 0.4577 2.0104 1.4602 0.8445 -3.4065 -1.2849 -3.4184 3.4794 4.0628 4.4702 1.5123 0.3289 -0.139 -2.3527 -0.4111 -0.961 -1.0784 0.0505 0.3434 0.0892 0.0469 0.0153 -0.1259 0.2319 0.0545 -0.232 -0.042 0.2709 0.1774 0.3993 1.1711 -0.2399 1.4051 0.3404 -0.0057 0.3817 0.2086 1.4071 -0.2241 0.4782 1.0502 2.0779 1.2832 -0.4764 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0385784600000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.8368 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.396 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 17980205184101503144 10967382 1 18410572907357311464 12553582 1 18338801113238750286 12644460 14 18262257593400779209 13132413 78 18270120110756685737 13140716 1 18266178520421140928 13380535 21 18118695549936384249 14178342 30 18198327653708102490 14181834 199 18335138725794951767 14648413 74 18263360454965843795 14790565 3 18266761141716018564 15042514 8 17327463519203763274 15490181 7 17617665796487456600 16945 1 18409730664123002711 18785283 64 18115604779854111913 193761 8 18050003586618821426 19591789 44 17688886644822724074 20510252 161 17983288232196971010 20511035 2 18059004120020924514 20645477 70 18261664970024555647 20671657 1 18341053033343122897 20739085 24 18052283716147197545 21029758 11 18339350873194559892 21029758 27 18262811657050884414 21041028 32 18265629684142204497 21197605 99 17261042018108883849 21501502 16 18194683889512010903 21524375 3 17829041361977024368 21639500 275 18337941407078567717 2255824 54 18339364170450192597 23184049 59 18270684151811070555 2334 1 17977947117751165458 23388829 49 18341613659587387849 23402539 116 18198327469003818662 23419403 2 14211723753874035827 23463225 33 18339081467097127954 25 1 18262527020915148348 2748010 2 18050561842125158246 3071541 12 18339082717064531776 3071541 158 18261106353018065452 3071541 250 18337966592513596660 3091708 16 9358712581276059896 350125 39 17904769121364566378 352729 6 16968292098829721644 589210 1 18194118757483166131 6992083 37 18200876167290559403 7364860 26 18339358685898320312 7832392 63 18341612641685445798 81228 2 17831580868728134656 84936 182 18057041539152773737 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 327.26 5.2 3.62 0.81 2.92 3.15 -0.01 -2.33 -0.53 -1.78 0.27 0.41 0.08 -0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 699.466 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 180.7 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 3 2 7 5 4 6 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.53 10 -0.15 11 -0.15 12 0.57 13 0.49 14 -0.15 15 -0.15 16 0.06 17 0.06 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 3 -0.57 30 0.45 4 -0.48 5 0.44 6 0.12 7 -0.12 8 0.03 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 donor 1 2 acceptor 1 3 acceptor 6 4 5 6 7 8 9 rings 6 6 8 10 11 14 15 rings 17 0 0 0 0 0 0 0 1 5