31075 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 8 7 7 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 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 21 22 7 7 8 14 12 21 36 5 6 7 9 10 23 24 8 11 13 25 26 27 12 28 29 15 30 31 32 16 33 17 18 16 34 35 19 37 20 38 22 39 22 40 41 42 43 44 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 4 5 6 7 9 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 -0.1811 -0.9135 3.6206 1.1224 2.4376 0.7974 -0.0506 -0.3962 1.1188 2.3925 1.5321 3.6705 -0.8385 -2.1398 1.068 -0.1044 -3.199 -2.299 -4.4033 -3.5033 4.8244 -4.5555 2.6302 3.2797 1.2777 0.1611 1.9063 2.2461 1.5538 2.4543 4.5177 3.8311 -1.6934 1.6279 -0.4372 2.8041 -3.1741 -1.4932 -5.2311 -3.6198 5.7206 4.9364 4.7545 -5.4944 1.2392 -0.1326 2.3971 -0.7058 0.0367 -1.6545 0.2942 -1.2751 -1.4146 0.8309 -2.7462 1.6288 -1.9546 0.5004 -3.4551 -3.0561 -0.2457 1.8765 0.3769 2.499 3.2115 1.7493 0.7283 -0.6665 -0.7033 -1.9148 -2.1744 0.162 1.5369 -3.0392 0.9325 2.2919 -1.6505 -4.3094 -3.5985 3.0076 -1.3272 2.5017 -0.21 3.5688 2.5847 3.9377 3.7642 2.2335 2.1908 0.3887 -1.506 1.4861 1.2473 0.3623 1.4239 -0.2617 2.8413 -0.0566 -0.0811 -0.293 -1.3887 0.0557 -1.1875 -1.8415 -0.4719 0.2514 -0.8001 -0.0768 -1.6801 -0.6024 2.078 1.2199 3.6598 3.0295 2.8994 -0.913 -0.0532 0.4094 -0.3273 0.5666 -1.9782 -1.5574 -2.7227 -1.5003 -0.5486 0.623 -1.1875 0.07 -1.7296 -0.8685 -2.622 -0.8545 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000796300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 77.6553 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.528 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10291535 26 17468199285678612676 11578080 2 16883907527529142656 11640471 11 18188479298273085060 12035759 4 17701272325545305326 12788726 201 17757266359918917346 13140716 1 17414410824639218307 13149001 5 17344344699140016904 133893 2 17983601622843692394 13583140 156 17242720988829198561 14142880 1 17098336703508518900 14713325 29 18047766067687537354 14863182 85 17701515343321972883 15163728 17 18264509371702945124 15463212 79 18194117654251382588 15475509 35 10950896738328732325 15534591 1 18042967773358280676 16945 1 18408888446885383963 17980427 23 18047721872352528400 17980427 26 17386270052744227802 21524375 3 18261669354875207968 21756936 100 17679022849328723376 22149856 69 17987509322721088593 22620623 9 17556861639466865310 23366157 5 18193838141753193815 23419403 2 17614616584313587922 23559900 14 17912912899676657095 25265897 201 17690323620874739836 26353 1 17263022259433338382 2748010 2 17629737021258998411 298252 57 18410856611548695080 394222 165 18260822687839954488 46194498 28 18120937205338400061 474 4 17749384871165177008 484985 159 15981209740099221270 531348 171 18121800571702250004 56616090 278 17898018931829994009 7288768 16 16879350232754011192 7364860 26 17200207267602783411 81228 2 16979515814890140943 9709674 26 17914036618056845551 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 436.92 7.16 3.99 2.03 2.59 0.78 0.94 -9.07 -3.49 -3.27 -2.65 -1.54 0.46 -1.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 940.517 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 242.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 4 8 11 6 9 3 10 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 11 -0.15 12 0.27 13 -0.15 14 0.12 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.29 20 -0.15 21 0.27 22 -0.15 3 -0.9 30 0.15 33 0.15 34 0.15 35 0.15 36 0.36 37 0.15 38 0.15 39 0.15 4 0.2 40 0.15 44 0.15 6 -0.14 7 0.57 8 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 3 cation 1 3 donor 5 2 4 6 7 8 rings 6 14 17 18 19 20 22 rings 6 6 8 11 13 15 16 rings 22 1 0 1 0 0 0 0 1 1