5280896 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 8 8 8 8 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 2 3 3 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 14 14 14 15 15 16 16 17 17 17 18 18 6 30 11 19 39 19 6 7 9 10 8 12 11 20 21 13 14 22 23 24 25 26 27 13 15 28 29 31 32 33 16 34 17 18 35 36 37 19 38 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 6 1 5 8 12 1 1 12 6 28 15 34 16 2 1 16 15 17 18 19 38 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 -0.1461 -4.6354 4.4588 4.4111 -1.8087 -0.8886 -2.7709 -1.7108 -2.6417 -0.9825 -3.5388 0.1399 -2.9255 -1.0978 1.4637 2.5259 2.101 3.8033 4.2431 -3.4995 -2.235 -3.2277 -3.3452 -1.9994 -0.4417 -0.2514 -1.6327 -0.24 -3.4954 -0.7434 -1.72 -0.1195 -0.9715 1.8087 2.9712 1.5428 1.4831 4.6137 4.7609 -1.2388 1.1292 0.1375 -1.5866 -1.1821 -0.3343 -0.2439 0.615 -2.2308 -1.9828 0.6686 0.4707 1.0601 1.0863 0.2754 1.0124 2.0927 0.6619 -0.4104 -0.8348 0.3899 -1.7813 -2.7493 -2.9982 -1.3263 -2.6343 -2.6186 1.2451 1.7406 -1.6025 1.8361 1.5436 0.2506 -0.5064 2.566 2.8803 1.6817 1.1839 -0.5291 1.25 -0.6772 1.4768 -0.0114 -0.5359 0.4202 -1.2936 1.2928 0.2522 -1.5708 -0.3627 -0.3362 0.9296 2.5869 -0.2228 -0.9149 -1.8761 -0.6636 0.2567 -1.8627 -2.0096 1.0595 -0.4102 0.6984 -2.2605 -1.0798 -2.1834 -0.9977 1.5533 1.9252 3.0877 2.4076 3.2821 0.4462 -2.3444 -1.359 -2.6815 -1.1655 2.1301 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050948000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.1656 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.728 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18336539503646076926 10369192 42 15578413594070819772 11315181 36 18201725072414705096 11370993 70 17632291255526709374 11578080 2 18197197347044319301 11759241 127 14764625313568862080 12011746 2 13767922425763412919 12592029 89 18187083906190110235 128620 24 12175618469336406992 13024252 1 15792012341917196815 13224815 77 13398638246945241724 13533116 47 17703508779657522838 13583140 156 17823718514433590617 13675066 3 18334576854078872352 14004511 7 18186799188386243532 14115302 16 18343864432887922116 15295992 7 17240490225159226389 15309172 13 13479124718322327825 15375358 24 16415480454122762956 16945 1 18264504918027093343 17349148 13 18131356284448572438 17492 89 18263648527440244846 17834072 14 16917064477575678104 18186145 218 16660636397273213500 187816 3 17560797719612076621 192875 21 18272092681898693856 19489759 90 17203607047797113464 19784866 170 12901816161429305327 20279233 1 16487262075237449132 20645476 183 18335974316552764543 20645477 70 17821450166817503134 21339142 149 16845304812750222465 21486144 27 16443629124462409708 23402539 116 17203322269837974177 23419403 2 16628805462434902977 23557571 272 15697731341085493472 23559900 14 17346598578223898332 2838139 119 17750218241609216693 633830 44 16515685567396257148 6913067 236 14548440398140545548 74978 22 17822579429340827604 7615 1 18268724951113491772 81228 2 16629148535789854897 9971528 1 18334855001067929876 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 367.53 8.09 1.93 1.81 6.53 0.73 0.12 -0.29 0.36 -1.13 -0.28 0.46 -0.73 -0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 753.043 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 210.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 25 10 18 7 24 17 8 20 19 21 4 12 13 22 9 23 14 3 2 5 16 26 15 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 22 1 -0.68 11 0.49 12 -0.29 13 -0.14 14 0.14 15 -0.15 16 -0.14 17 0.14 18 -0.14 19 0.71 2 -0.57 28 0.15 29 0.15 3 -0.65 30 0.4 34 0.15 38 0.15 39 0.5 4 -0.57 6 0.56 7 0.06 8 -0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 1 donor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 19 anion 3 5 9 10 hydrophobe 6 5 6 7 8 11 13 rings 19 1 1 0 2 2 0 0 1 5