69224316 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 8 8 7 7 7 7 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 2 2 3 3 3 4 5 5 6 6 7 7 7 8 8 9 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 21 22 22 23 24 24 25 25 26 26 27 28 28 28 29 29 29 30 30 30 19 29 20 30 4 9 17 10 12 21 14 25 8 9 10 11 13 15 14 12 16 18 21 31 24 22 32 19 33 23 34 20 35 20 36 23 37 38 26 39 27 28 27 40 41 42 43 44 45 46 47 48 49 50 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 2.868 5.0035 -3.0178 -3.1707 2.0102 -0.7519 -1.3477 -0.1753 -1.906 -2.1662 1.1222 2.2006 -0.3747 -2.0183 -1.6001 1.3576 -3.8191 3.4894 2.6566 3.7237 0.7421 -2.3775 -3.5269 -3.1309 -0.5967 -2.931 -1.6428 0.799 2.8877 5.6932 -1.3639 -0.7448 0.5443 -4.662 4.3378 0.648 -2.1626 -4.1255 -4.14 -3.7776 -1.4743 1.0687 1.5143 0.8964 3.0654 3.6943 1.9253 6.6957 5.1739 5.786 0.7237 0.3392 1.5696 0.2385 0.0084 -2.2322 0.5818 0.3892 1.8043 -0.3381 0.3808 0.1845 0.2079 -1.7716 3.1501 0.561 2.6154 0.1764 0.548 0.3556 0.023 4.1483 3.8833 -2.5862 -3.5748 -3.962 -4.4739 -4.0891 -0.448 1.587 0.2074 3.367 0.7139 2.3518 0.0258 -0.1241 5.1809 4.7163 -2.1944 -4.6342 -5.5453 -4.6696 -3.265 -4.7234 -0.1434 -1.1193 -0.9672 1.4105 2.2917 2.009 2.4758 0.7401 0.6539 0.8907 -2.9397 0.1535 -0.4431 -1.2603 -0.1622 0.2293 -0.7307 -1.6186 -2.6213 0.2617 -0.5099 0.6429 1.1261 -1.0919 1.1424 0.2737 -3.4107 -0.0503 0.7963 0.3968 0.1825 0.4228 0.3142 0.0627 3.2895 0.7836 -3.0677 -1.1409 1.3482 1.7533 -1.7581 -4.4816 -0.3026 1.1443 0.4737 0.5254 0.3325 0.9506 -0.0316 -0.824 4.3245 2.9784 3.2371 1.1829 1.4407 -0.2221 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0420477C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.767 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.896 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 18265340508225679086 107951 10 18272087145817211332 11552529 35 18263628719155895386 11582403 64 17414681351189955201 11621639 254 12079230947126046691 11725454 13 17774713152334484933 12422481 6 17534898577206886090 12522641 24 17478341834021631217 12539773 59 17822562897721717883 12553582 1 17833581224256420495 12788726 201 18046084897096728591 12930653 34 18413389830404574958 13004483 165 18050282866898853475 13009979 54 17897455118873112358 13140716 1 18195257839324674153 133893 2 17398915346653833527 13583140 156 17988915709049448882 13965767 371 17751644234595729140 14178342 30 18336838536375117454 14856354 85 18267027352947762372 15064986 96 17467621607696290945 15131766 46 15176625291619953043 15219462 58 18053628578193324802 15230672 131 18192155889823059246 17980427 26 17764858105203375301 20600515 1 17982749746387933891 20642791 178 17395049476813847727 20681651 13 17678988644013804696 21421861 104 17111298966616778915 21756936 100 18271228513879374808 21796203 349 17323833391143884730 21814621 53 18130494307274271936 35225 105 18129644370535145426 469060 322 18265359273597471241 5265222 85 18120689905722555710 550186 7 18200886179086173460 6009941 240 18200593597872537818 81228 2 18055664895297812335 9981440 41 18191876621926386561 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 585.72 7.48 5.44 2.46 7.64 3.67 1.03 -4.45 -3.9 -8.01 -1.38 2.57 -0.38 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1319.099 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 22 11 28 12 13 25 16 24 15 8 21 29 6 14 7 23 20 19 26 27 30 3 4 5 10 9 17 18 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.36 10 0.23 12 0.31 13 -0.15 14 0.36 15 -0.11 16 -0.15 17 -0.18 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.16 22 -0.15 23 -0.15 24 -0.15 25 0.17 26 -0.15 27 -0.15 28 0.14 29 0.28 3 0.6 30 0.28 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.71 40 0.15 41 0.15 5 -0.62 6 -0.62 7 -0.05 8 0.05 9 -0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 3 4 7 9 10 rings 6 11 12 16 18 19 20 rings 6 3 9 15 17 22 23 rings 6 5 8 11 12 13 21 rings 6 6 14 24 25 26 27 rings 30 0 0 0 0 0 0 0 1 1