60258824 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 16 8 8 8 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 4 5 5 5 6 6 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 17 17 18 18 19 20 20 21 21 21 22 22 22 23 2 3 6 11 16 16 17 32 22 33 19 23 9 10 24 25 12 13 16 26 27 14 15 14 28 15 29 30 31 18 19 20 21 34 23 35 36 37 38 39 40 41 42 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 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 31 32 33 34 35 36 37 38 39 40 41 42 3.4045 3.8171 2.732 -3.0929 -2.0375 4.7664 -4.1945 -0.145 0.7339 -1.4744 2.3778 1.6629 0.6267 2.4849 1.4487 -2.3115 -2.6214 -2.2541 -3.5877 -2.8558 -1.2194 5.5508 -3.8116 0.3906 -0.3504 -2.0565 -1.2945 1.7546 -0.0879 3.2028 1.3523 -1.3432 4.783 -3.9539 -2.5962 -1.0564 -1.5308 -0.2583 5.5982 5.1231 6.5727 -4.3106 1.5065 1.7889 2.5443 -2.335 -0.821 0.9695 1.6262 -3.3643 -2.1595 -3.1651 0.0944 -1.97 -1.2218 -0.8432 -0.095 -2.0684 0.4198 1.6047 0.4837 2.8003 1.6214 -0.174 2.7577 -4.2106 -3.6668 -4.0936 -2.9297 -2.6924 -1.3587 -0.7173 0.6183 -0.7859 1.1239 -0.3672 3.7449 2.6321 0.9959 1.2646 -0.1917 -1.1083 -0.0871 3.6627 0.0804 -1.2885 0.8505 0.8683 -0.5871 0.9621 1.1433 0.0646 0.0691 -0.6804 0.0775 -0.9539 1.0962 -0.9498 1.1006 -0.0405 -0.2406 -0.8688 0.7504 -0.492 -1.9459 0.4744 0.5101 -0.3845 1.1002 -0.6565 -1.7362 -1.7607 1.9036 -1.7554 1.9142 -1.3286 1.9777 1.3057 -0.9576 -2.3361 -2.789 -1.5619 -0.6171 0.8464 0.8546 0.8406 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03977A0800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.1492 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.615 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18266756696234313653 10498660 4 18336259120070912735 10670039 82 18263376948210070668 11370993 70 18340485569394943249 11595378 159 17827610837562611856 12107183 9 18264195934349751106 12173636 292 18413106156594285589 12403259 226 17912357938193815858 12403260 363 18267573788309065422 12422481 6 17974537271176458482 12633257 1 18336819797596127224 128993 33 18337670789684196629 13140716 1 18337389327313287242 13583140 156 16805871914662320816 13965767 371 17969781878178710285 14142880 1 18335697273902896319 14251751 93 18336817676130215890 14251757 17 18201731604749083574 14713325 29 18266462186179897082 14955137 171 17760937642335036003 15021287 119 17095511899972129940 151778 21 18195537982492738505 19930381 70 18195528082857014825 20621476 13 17760919641789221925 21524375 3 18334571352231164434 21864079 5 18267862775093763037 22182937 141 18413673512978411257 238 59 17686871970601708205 350125 39 18410854360717267627 5048184 11 18340205198325262301 6287921 2 18263381255597934133 7064713 232 18409171016915419509 7808743 9 18409735088060935712 9925002 15 16832623358925915670 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 444.63 8.71 4.02 1.28 5.47 1.58 0.24 -6.35 -1.96 -2.26 0.29 -0.06 -0.36 0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 920.428 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 254.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 64 28 8 29 41 19 90 63 52 69 2 77 75 30 96 98 88 5 54 81 104 3 27 37 93 49 61 4 102 24 103 25 87 47 38 82 36 45 100 9 55 80 94 33 39 50 105 10 95 31 26 85 60 91 70 35 92 42 7 23 83 20 68 101 48 21 97 57 84 11 106 71 79 43 14 72 44 56 13 99 6 62 22 73 74 53 89 12 32 51 67 78 46 86 16 17 59 65 76 15 40 58 34 18 66 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 1.45 10 0.06 11 -0.01 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.57 17 0.12 18 -0.14 19 0.16 2 -0.65 20 -0.15 21 0.14 22 0.36 23 0.16 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.37 33 0.42 34 0.15 35 0.15 4 -0.57 42 0.15 5 -0.55 6 -0.91 7 -0.62 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 7 17 18 19 20 23 rings 6 9 11 12 13 14 15 rings 23 0 0 0 0 0 0 0 1 3