21002921 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 8 7 7 7 7 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 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 13 14 14 15 16 16 17 18 18 19 20 21 21 21 19 21 9 10 11 6 12 13 12 17 15 17 7 8 22 9 23 24 10 25 26 27 28 29 30 31 32 33 14 34 35 36 15 16 18 19 37 38 20 39 20 40 41 42 43 1 1 1 1 1 1 1 1 2 1 1 2 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 2 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 31 32 33 34 35 36 37 38 39 40 41 42 43 -3.1832 4.6446 0.6646 -0.2625 -2.5578 1.8995 2.2209 3.0354 3.5952 4.3838 5.958 -0.4393 0.5957 -1.6373 -2.7001 -1.7976 -1.3469 -3.9151 -3.0227 -4.0825 -2.0526 1.8112 1.4527 2.2285 3.1192 2.8498 3.8003 3.5747 4.403 5.167 6.7464 6.0286 6.1751 0.7779 -0.3818 1.3108 -0.9482 -1.2386 -4.7604 -5.045 -2.3657 -1.7381 -1.232 -2.8847 -0.6441 0.3423 2.4205 2.5878 0.3354 -1.0844 0.8761 -1.1485 0.7475 -0.7589 1.0904 -0.4433 0.4402 1.2561 -0.951 3.0976 0.6414 -1.5389 -0.7416 -3.6398 0.973 -1.4328 -1.7972 0.3368 1.9272 -2.1941 -0.5778 1.4116 1.092 -0.4301 -0.1636 -1.8036 -1.5088 -0.3508 -0.0791 -1.5623 4.1709 1.243 -1.187 -4.6879 -3.3536 -3.5879 -0.0076 -0.2284 0.762 0.2291 -0.4852 0.0098 -0.4561 0.8771 -1.1253 0.1657 -0.8622 0.3379 1.9922 0.0552 -0.3657 0.1764 -0.1815 -0.658 -0.1223 -0.5399 0.4265 -0.8809 -1.1573 0.3758 1.8269 1.1296 -1.3858 -2.0632 -0.7085 0.8522 -0.176 -1.7797 -1.1111 1.8313 2.4819 2.7355 0.44 -0.2799 -0.987 -0.7767 0.4767 1.436 -0.2972 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01407AA900000009 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.3357 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.698 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18411982446878508550 107951 10 18196373624346203719 121448 382 18113336418635633522 12173636 292 18120366567140434629 12236239 1 17458061530165162584 12553582 1 18263630909589482827 12670546 177 18333735736553373860 12788726 201 18338511933190781953 13034934 17 17770760610302217152 13402501 40 18272934929285571359 13544653 18 17775005742601895131 13941206 138 18041282054145009098 14251740 79 18270687458841007930 14251757 5 18334576858384635959 14790565 3 18266745675860720985 14863182 85 16316406000155160975 15415430 112 18334851732112449347 15463212 79 17968374550692927442 15880784 105 16486963042202382278 15961568 22 18187924058282703196 16752209 62 18191846978088008445 16945 1 18263904636634881001 17870717 6 18341341006652760670 19141452 34 18201723998414645575 200 152 16988560165722138528 20693207 138 18059308560672739446 20871999 31 18339637850325187149 21079973 296 18341609343456257794 21267235 1 18409735088440367059 21634736 98 18115306799101739860 221490 88 18343303708407996624 22393880 68 18340209566855518414 2297311 6 18410863165362814077 23175994 123 17060337413843050256 23379529 103 18269283524506080494 23402539 116 18259982669915480668 23557571 272 18271811198516366204 23559900 14 18340760516353939768 2748010 2 18048577512085685529 2871803 45 18412539907921455438 4214541 1 18340487764360666844 4921388 177 18410016519892404839 5104073 3 18273493460297316162 7364860 26 17763457718653481673 9709674 26 18271529693538103766 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 406.38 9.47 3.16 1.05 11.37 0.69 -0.32 2.92 3.1 -3.76 -0.02 0.52 0.14 0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 867.033 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 9 12 29 46 57 43 38 61 45 24 25 5 13 30 44 51 50 26 10 14 32 41 27 48 16 42 49 34 36 35 33 39 59 60 40 20 6 54 56 17 47 58 21 31 52 2 62 15 8 28 53 11 7 1 55 63 4 19 22 3 18 23 37 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.36 10 0.27 11 0.27 12 0.41 13 0.37 15 0.31 16 -0.15 17 0.47 18 -0.15 19 0.08 2 -0.81 20 -0.15 21 0.28 3 -0.84 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 5 -0.62 6 0.37 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 cation 3 3 4 12 cation 3 4 5 17 cation 6 14 15 16 18 19 20 rings 6 2 6 7 8 9 10 rings 6 4 5 12 14 15 17 rings 21 0 0 0 0 0 0 0 1 1