25034599 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 8 8 7 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 2 3 3 3 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 14 14 14 15 15 16 16 17 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 12 20 7 9 12 5 13 20 44 7 8 27 28 29 30 10 31 32 11 15 14 33 34 13 16 13 17 35 36 18 37 19 38 39 40 41 19 42 43 21 22 23 24 45 25 46 26 47 26 48 49 2 2 1 1 1 1 2 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 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 4 -1 5 13 12 11 2 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 0.368 4.2237 -1.6369 1.5289 2.2587 -3.426 -2.6168 -4.4532 -1.9302 -5.2044 -0.7843 -0.2924 0.2892 -6.2239 -3.14 -0.7821 -6.9222 -3.1669 -2 3.6136 4.3541 5.7141 3.6897 6.4094 4.3852 5.745 -3.9428 -2.7411 -3.27 -2.0849 -5.1665 -3.944 -5.7188 -4.4802 -6.9789 -5.7208 -4.0487 0.1172 -6.199 -7.4663 -7.6387 -4.1022 -2.0515 1.8361 6.2484 2.6415 7.468 3.8702 6.2868 0.7241 -1.5934 -0.553 -1.6998 -0.5719 1.026 0.3736 2.0322 -1.8906 2.7111 -2.5452 -0.2794 -1.572 3.7496 -2.5567 -3.8642 4.4777 -3.8972 -4.5438 -0.6061 0.659 0.6228 1.8829 1.8102 3.0703 3.0339 0.2569 1.5328 -0.1345 1.1569 1.52 2.7929 1.9497 3.1999 3.2581 4.4901 -2.0768 -4.3581 5.0151 3.7735 5.2042 -4.4499 -5.5855 0.2488 -0.3209 1.9598 1.7821 4.0241 3.9586 0.6445 -0.8411 0.6962 -0.3494 -0.1661 0.0764 1.1931 0.6066 0.3533 -0.5415 -0.098 0.4846 -0.0374 -0.0689 0.4168 -0.4997 -1.2072 0.0148 -0.4387 -0.4386 -0.195 0.1137 -0.2754 0.3422 -0.047 0.2618 -0.5103 -0.6154 1.9115 1.7471 1.2631 1.2103 -1.1408 -1.2054 0.5561 0.5644 0.7614 -0.8476 -1.8287 -1.8443 -0.8115 0.052 -0.7444 0.2347 0.1852 -0.5475 0.5833 -0.1174 0.4379 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017DFF6700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.5984 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.769 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410856564283787018 10411042 1 17548417463212683423 10673678 19 18266742381688928433 10675989 125 17979921510429143505 11135609 127 17903907874087519853 11621639 179 17898291598377004444 12107183 9 18336256831201640394 12293681 160 17917709050854079177 12788726 201 18192985152463413739 12925494 130 18341045306734407160 13617811 41 17043163338543974184 13944108 23 17761489197566400913 14117953 113 18196652887689452934 14790565 3 18268999678754797825 15196674 1 18198349644721236424 15324884 4 17974323987100437851 15979999 66 17694209377199575135 16087824 20 18268149937610493795 17899979 129 18051413972997694345 19427546 62 18265615377932649629 20715895 44 18339642239913885808 21133410 38 17913217464419806881 21859007 373 18115587020301662252 23559900 14 18130519548359836886 23569914 2 17342336931026810480 283562 15 18265613367572568123 2838139 119 18263077722043899661 350125 39 18055361489490049531 376196 1 18189900808152466187 5104073 3 18271532013453589674 5283173 99 18340486776364980634 550186 72 17617941777895527973 57527585 21 16486714509630126521 6327066 14 18336544928596038205 6371009 1 18125716790573493240 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 508.39 15.71 6.6 0.86 5.24 1.02 -0.01 -25.56 1.84 -11.35 1.61 -0.55 -0.2 1.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1082.836 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 9 15 4 13 10 16 12 19 17 8 11 6 18 7 5 14 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 11 0.09 12 0.63 13 0.36 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.54 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.48 37 0.15 38 0.15 4 -0.51 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.37 7 0.3 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 4 acceptor 1 5 donor 4 6 8 10 14 hydrophobe 5 3 9 11 12 13 rings 6 21 22 23 24 25 26 rings 6 9 11 15 16 18 19 rings 26 0 0 0 1 1 0 0 1 4