46873864 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 8 8 8 8 7 7 7 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 18 20 11 14 12 27 13 28 15 29 11 16 17 17 18 16 20 17 30 31 19 20 19 33 34 12 21 13 22 14 23 15 24 25 26 18 19 32 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 11 1 5 12 21 3 1 12 2 11 13 22 1 1 13 3 12 14 23 1 1 14 1 13 15 24 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 1.6268 2.2063 4.1582 1.9171 -0.2493 -2.2849 -0.8103 -0.3883 -3.2142 -4.7544 1.2495 1.9854 3.2694 2.7825 2.3608 -1.1109 -1.0013 -2.3677 -3.4441 -1.9306 1.5529 1.422 3.7992 3.5182 1.5445 3.2073 2.771 4.948 1.6568 -0.9248 0.616 -1.7831 -4.9287 -5.5198 0.5098 -2.156 -0.9133 3.2492 -0.8702 -1.7736 1.4634 -3.1992 1.7601 -0.0695 -0.754 -0.8292 -0.0846 1.0301 2.2831 0.1638 -2.0128 -0.4172 0.4338 2.1862 -1.5379 -0.3018 0.2551 1.291 2.0857 2.7006 -2.1133 -0.3834 4.0388 -4.0587 -3.3119 3.2534 -1.0589 0.5691 1.0509 -1.3022 0.1874 0.5379 0.3205 0.2225 -0.0529 0.6176 -0.3514 -0.2716 0.4665 -0.8674 -0.5605 0.3566 -0.3985 0.089 0.3926 0.0317 -0.1982 -0.2705 1.1678 -1.6468 -1.455 1.1259 -1.0983 -0.953 -2.0926 0.3905 0.0338 0.6814 0.702 -0.3978 -0.1577 -0.4396 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CB3D0800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.0095 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.271 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18188768332445205445 10608611 8 18339080509472265328 10616163 171 18049446147155848764 10967382 1 18409729530177653657 12403259 226 18335135341476786173 12403260 363 18337662053546630119 13140716 1 18265054802378809659 13897977 150 18339923847781153965 14250199 8 18341895194883603221 14648413 74 18339364170851086816 15196674 1 18409166636396748581 15375462 6 17977950408207895110 15775835 57 17894912880253367432 16945 1 18411428310134363146 17802600 8 18335698325642519069 18186145 218 18339923701978956885 18219364 16 18262808341500084633 19591789 44 18408886274117027259 200 152 17275101708629128527 20510252 161 18338802337610138339 20905425 154 17977955901202119468 21501502 16 18339363092624267892 21524375 3 18186801335954618891 22802520 49 18340215166717165314 2334 1 18049445047501490857 23402539 116 18268981012742013550 23557571 272 18121229937107589574 23559900 14 18413105091458103288 238 59 17976221743795316661 2748010 2 17979361085583571946 495365 180 17702934963114946400 5262128 65 17844542019064831348 6333272 397 18335417976326762249 633830 44 18341608188500601541 69090 78 18343298171836715983 7097593 13 17970319642971494098 7364860 26 18342175609161894008 74978 22 18335983146704422658 7832392 63 17908706124875473457 81228 2 17970913499235432715 8809292 202 18409452505072099698 9709674 26 18413394249725644575 9981440 41 17465387817372009128 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 358.23 6.48 3.04 0.83 1.86 0.28 0.07 1.11 0.83 -0.54 -0.19 -0.4 -0.15 0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 780.072 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 191.7 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 11 12 19 13 17 16 20 3 14 7 15 4 2 18 6 8 9 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.56 10 -0.9 11 0.54 12 0.28 13 0.28 14 0.28 15 0.28 16 0.11 17 0.27 18 0.23 19 0.41 2 -0.68 20 0.47 27 0.4 28 0.4 29 0.4 3 -0.68 30 0.4 31 0.4 32 0.15 33 0.4 34 0.4 4 -0.68 5 0.05 6 -0.57 7 -0.57 8 -0.88 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 donor 3 7 9 20 cation 4 5 6 8 17 cation 5 1 11 12 13 14 rings 5 5 6 16 17 18 rings 6 7 9 16 18 19 20 rings 20 4 3 1 0 0 0 0 1 6