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0050941900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.0083 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.664 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16272206409817093346 10391435 84 18261670471703868346 10411042 1 18409730668397507732 10674148 151 17894911819781976953 11135926 11 18335700512572397455 11456790 92 17846232081198085019 11963148 33 18409724041569340886 12013929 27 17976245053543714279 12166972 35 17748831829875251620 12522641 126 18188498007588775828 12539745 222 17917715647580928376 12539765 74 11241965954249303432 12643181 29 18113900485333981267 12760667 363 18409731755271406393 13248334 5 18048880985358593500 13540713 4 15911380632735031436 13540713 5 15142624114095780740 13631057 29 18335984169233680368 13673619 4 18343301457634559480 13685833 64 18411700968313179520 13782708 43 18201720651959596533 13811026 1 18409447028745989994 13862211 1 18410858775980122957 13885169 127 18409729530547204573 14251764 18 17917992793583531564 14294032 229 16371836337208598429 14556957 393 15575288588013089390 14675019 173 18113336431383911725 15131766 46 16197871835026418704 15183329 4 17894346687457616211 15198563 99 16950554450843709669 15352257 5 18409450284648198458 15510800 12 18202290156392146278 16087824 20 18263362504741949557 18335252 98 18413108347607939442 18603816 31 17846488267154291799 18608769 82 18411979166235631346 18643901 69 18186522081275319591 20028762 73 18343866627722420326 20554085 129 11819277810990544876 21033650 10 16733541616456568165 21130935 74 18270401719483810531 21150785 3 13479135696200636330 21267235 1 18411139117618366772 21304304 249 18411139160067211375 21424621 283 10087644797041236693 21585482 111 10087379810655849139 21792934 111 18342449352796714416 23522609 53 18122099521867536052 23559900 14 18267018544017726745 255183 451 18335707131285851556 3004659 81 17967248719368229529 3383291 50 18334575746357826834 3627633 1 18337391526543063644 3633792 109 16805045112378630692 4340502 62 14549024273143108684 465052 167 18342742927297015508 5104073 3 18201153248953713216 5718773 13 18410575093332401134 5937810 71 12685080459396113295 59682541 35 17847056693006177714 59755656 215 18186519878078760115 6081469 158 18334293167732003285 6138700 20 18407760344124606875 636775 72 9006761082911521798 636775 8 18341058415971347558 9896288 288 17773323330913945752 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 590.94 24.48 3.24 0.93 12.02 0.78 0.13 -20.68 -0.07 0.8 -0.25 -0.48 0.08 0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1213.483 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 341.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 11 18 10 7 16 20 15 17 14 19 3 8 9 4 5 13 2 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 23 1 -0.68 12 0.14 14 -0.29 15 -0.15 16 -0.29 17 -0.15 18 0.14 19 -0.14 21 0.14 23 -0.14 24 0.28 25 0.14 29 -0.3 4 0.14 49 0.15 50 0.15 51 0.15 52 0.15 71 0.15 72 0.15 73 0.4 8 0.14 9 -0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 1 donor 1 13 hydrophobe 1 22 hydrophobe 3 20 27 28 hydrophobe 5 2 3 4 5 6 rings 6 19 21 23 24 25 26 rings 6 2 4 7 9 11 12 rings 29 6 6 0 3 3 0 0 1 1