23850013 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 16 16 8 8 8 7 7 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 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 14 15 16 16 16 17 20 20 20 21 21 21 22 22 22 23 23 24 24 11 17 19 8 13 18 20 18 15 19 37 19 21 38 9 10 14 11 25 26 16 27 28 12 13 15 29 30 31 32 33 17 34 35 36 18 22 39 40 23 41 42 43 44 45 24 46 47 48 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 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 8 3 9 10 14 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 -1.4625 2.2776 -3.4096 2.2759 1.3705 0.9847 2.9458 -4.2332 -3.7851 -4.2234 -2.2962 -1.4569 -2.0065 -5.6611 -0.0884 -4.6635 0.052 1.242 2.0359 3.5251 2.9294 4.5102 4.095 5.0422 -4.2697 -4.0798 -4.8822 -3.2223 -1.4906 -1.8471 -6.3915 -5.7276 -5.9619 -5.7304 -4.5056 -4.0985 0.784 3.6936 3.9058 3.3744 1.998 2.9416 4.6551 4.1306 5.478 4.1624 5.8612 5.019 2.5617 0.2999 -1.3574 1.8247 3.7381 -0.4623 -1.616 -0.4683 1.0042 -0.8749 1.1007 0.0176 -1.3542 -0.6361 0.4036 -2.3119 1.7612 2.5391 -0.5985 2.4965 -2.5415 1.5337 -3.4665 -3.5931 1.6615 1.347 -0.2198 -0.77 -1.8553 -1.9609 -0.0872 -0.2631 -1.6872 -2.4453 -2.6184 -3.0063 -1.3392 -1.7162 2.8406 3.3584 -3.1157 -1.9619 0.658 1.165 2.0155 -4.0845 -4.2904 -3.0081 -0.0971 2.6104 0.787 -0.7262 0.1786 0.2743 0.9537 -0.0003 0.205 -1.4831 0.1314 0.2714 0.4613 0.5379 0.1813 -1.6544 -0.0182 -0.1611 1.2116 -0.9204 -0.1633 -1.5485 -0.0475 -0.9837 -0.5262 1.2057 -2.066 -1.9155 1.2873 -0.4366 -0.0654 1.5673 0.6002 -1.4533 -2.6948 -1.0259 -0.2003 1.6348 0.0474 -1.5793 -0.1238 -1.0925 -0.9071 -2.5071 -1.7127 0.8446 -0.8458 -1.8965 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 016BEC1D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 67.9445 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 45.764 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18131345297928264350 10756046 5 18260830362725420492 1100329 8 17976827488565945961 11578080 2 16588565531849638564 12553582 1 18337949125361853097 13009979 54 18057614169977947384 13533116 47 18411136970261319483 14863182 85 18338226163753086424 17492 89 18341045324473523311 1813 80 18263072245549082362 20645477 70 18186798123455900395 20775530 9 18269266868274617122 22393880 68 18122617516813943085 23559900 14 18338790105105481210 23566358 2 18187358814029995596 4280585 95 18045214943614329138 59682541 52 18124281005372457351 59755656 215 18262529186037569364 633830 44 17967524658817787515 7364860 26 18336546109416450720 9709674 26 18408038533266758915 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 474.04 10.76 4.27 1.52 4.11 0.47 0.46 8.6 -3.2 -5.92 -1.41 -0.86 0.16 -1.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 949.844 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 282.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 64 44 62 60 54 27 50 28 70 81 4 23 41 35 57 74 43 87 52 56 47 3 71 25 77 42 79 88 30 12 49 15 83 65 90 37 51 85 34 40 67 39 29 75 92 78 89 86 66 68 82 32 33 20 10 16 61 91 24 13 48 22 55 8 17 21 63 80 58 38 9 14 72 26 19 73 76 93 45 31 46 59 18 7 53 36 69 84 11 6 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.08 11 -0.14 12 -0.18 13 0.46 15 0.06 17 -0.05 18 0.81 19 0.5 2 -0.38 20 0.28 21 0.44 23 -0.29 24 -0.3 3 -0.56 37 0.37 38 0.37 4 -0.43 46 0.15 47 0.15 48 0.15 5 -0.57 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 1.8.3 OEShape openeye.com 2012.11.26 9 1 16 hydrophobe 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 1 11 12 15 17 rings 6 3 8 9 11 12 13 rings 24 1 0 1 0 0 0 0 1 5