2936641 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 16 16 8 8 8 7 7 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 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 15 16 16 16 20 20 20 21 21 21 22 22 23 23 23 24 24 25 25 26 26 27 27 28 12 17 19 8 13 18 20 18 17 19 41 19 21 44 9 10 29 11 30 31 15 16 32 12 14 13 33 34 17 18 35 36 37 38 39 40 23 42 43 22 45 46 24 25 47 48 49 26 50 27 51 28 52 28 53 54 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 8 3 9 10 29 3 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 -0.3961 -2.8547 2.486 1.4635 3.3552 -0.6756 -2.7124 3.6238 3.3478 4.835 2.0002 1.073 1.3289 1.4832 5.0819 6.0772 0.188 2.1932 -2.069 2.1098 -4.1429 -4.4968 1.1557 -4.5459 -4.7762 -4.8745 -5.1047 -5.1538 3.7854 3.3583 4.1179 4.6451 0.4882 1.5146 5.9621 4.2332 5.2542 6.9685 6.0013 6.248 -0.2303 2.3891 3.01 -2.1324 -4.654 -4.4795 0.2421 0.8517 1.618 -4.3281 -4.7388 -4.9121 -5.3214 -5.4091 0.4142 -3.6838 2.9792 -3.4055 -2.2159 -2.1799 -1.0487 2.1297 0.7238 2.7626 0.2548 1.1535 2.6122 -1.072 4.1698 1.8921 -1.1281 -2.2389 -2.2276 -4.6048 -0.867 0.5629 -5.7684 1.0153 1.4393 2.3437 2.7678 3.2199 2.074 0.7455 0.0273 2.8679 3.2131 2.8593 4.619 4.8323 4.1524 2.4044 0.9484 1.6657 -3.0928 -4.5003 -4.7748 -0.2501 -1.2066 -1.5174 -5.6024 -5.8716 -6.7035 0.3428 1.0994 2.6961 3.4504 4.2544 -1.0429 -0.9269 -0.0119 0.2774 0.7898 -0.7196 -0.2879 -0.2574 0.3123 0.4121 -0.1291 -0.6144 -0.7886 -0.1025 -0.1323 0.2202 -0.5731 0.3577 -0.6011 0.7189 -0.1166 0.1737 0.5539 1.4925 -0.875 1.7623 -0.6051 0.7137 -1.3435 1.4091 -0.0328 1.4885 -0.429 -1.8395 0.3405 0.0661 -1.214 0.5993 0.7688 -0.8378 -0.7679 1.773 0.1181 -0.0578 -1.0252 0.6997 1.1343 -0.493 0.8819 2.3179 -1.9066 2.789 -1.4215 0.9238 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002CCF4100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.6566 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.77 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12107183 9 18338507556882948842 12166972 35 18054500306541741531 12390115 104 18266746968328892124 12422481 6 18115007637861382016 12788726 201 17980186801826956627 13140716 1 18409161113142853926 13757389 114 17902807580374328140 14466204 15 18339077215322676288 14790565 3 18264208183264253820 15081414 286 18051412864183696199 15420108 30 18411409640101704286 15475509 8 17699585644828604078 15664445 248 18127138481147838814 20642791 268 18198047106418538258 20642791 35 18339646629612984118 20739085 24 18186802474394986284 21033648 144 18261949662169447309 21033650 10 17910139106607227820 21796203 349 17475834989736586811 235170 7 12750655298616421465 283562 15 18123182674360000983 4058900 60 18334576875838551930 469060 322 17904782312042894723 5104073 3 18334019354876858553 563151 97 18337099189550915279 57724786 102 18199760137434893033 581034 39 18188496898706348908 636775 72 17766557233659856944 7808743 9 18270964651983185785 79837 15 18047473610490020178 9981440 41 18263928898541172259 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 556.36 12.5 7.09 1.1 3.2 8.18 0.2 -16.33 2.52 -3.88 1.15 1.13 -0.19 -2.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1147.216 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 83 16 36 53 85 32 70 13 67 58 26 50 81 52 84 25 42 23 77 76 31 78 68 60 79 15 12 33 38 9 71 72 55 46 82 69 61 75 59 18 37 48 80 2 57 56 74 40 39 19 54 43 47 30 35 63 73 14 17 44 45 8 5 64 29 66 49 28 41 7 22 6 4 65 27 34 20 21 10 11 62 51 24 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.08 11 -0.18 12 -0.14 13 0.46 14 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.28 21 0.44 22 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.56 4 -0.43 41 0.37 44 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.49 7 -0.73 8 0.28 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 3 10 15 16 hydrophobe 5 1 11 12 14 17 rings 6 22 24 25 26 27 28 rings 6 3 8 9 11 12 13 rings 28 1 0 1 0 0 0 0 1 7