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-1.2659 1.0796 1.0832 -1.8118 -1.8102 -1.5601 0.1152 -1.0648 -0.1101 -0.6104 -1.7939 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00007AB800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 134.8396 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.864 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 18339066134992433474 10319688 140 18050285070665631663 10411042 1 18408886234813618147 10622 236 17628338674740360055 11014199 57 18409729526183788908 11135609 149 18268972336871250335 11297010 23 17760352693500245421 11331351 85 18341901775184866841 11411753 3 17914042111721411362 11488393 25 18120639482363128469 11763715 3 18263663813075325302 12107183 9 18342188756726278507 13690498 29 18267598905441719822 13757389 114 17831873352149214804 13785724 45 18411425020468937331 138480 1 14878902624820174945 14790565 3 16968297012536617760 15021287 119 18339095838975780963 15042514 8 18267306438983795865 15198563 99 18338514114881129447 15230672 131 17183912368278728006 15361156 5 18118425972557699458 15400415 2 17113537576918304509 15484559 13 17763474211201363436 15876981 60 18189067395270425414 15878777 1 12056577179658758561 16087824 20 18048317744317748969 17492 89 18340487897837339187 18365409 1 17975134236343040301 19311894 1 18337669707695251403 20101258 96 18336274435570641761 21133410 171 17539077919103729003 22311459 1 18048316647960962648 23536364 44 18188757354477057463 24771750 20 17466517023775630148 25019877 29 17254288821247046700 255183 313 17910412592971154873 255183 451 18341051912288431439 3103668 31 18190175686191532437 3383291 50 17905886972630135000 3388396 114 17972915620364160100 376196 1 17178263588044388641 38695281 34 17329147386770263657 4017518 198 17111855864903238590 4394409 98 16248586340200339894 4409770 3 17976261236046047685 45270241 37 17688021338859436663 6058803 2 17984998239641277827 613672 6 18194372620062318343 6698420 124 17338155200748738872 6700243 42 17770253516583149174 70251023 43 18337389447899250579 77188 2 18409730689840357845 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 636.84 13.04 9.43 0.95 0.02 13.47 0.04 -29.79 1.26 -0.02 3.69 0 -0.47 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1429.719 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 335.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 6 3 2 4 7 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 48 1 -0.57 10 0.09 11 0.4 12 0.4 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.1 18 0.1 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.6 30 -0.15 31 0.14 32 0.14 33 0.15 34 0.15 35 0.4 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.6 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.09 6 0.09 7 0.1 8 0.1 9 0.09 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 6 17 21 23 25 27 29 rings 6 18 22 24 26 28 30 rings 6 5 6 7 8 13 14 rings 6 5 6 9 10 11 12 rings 6 9 10 15 16 19 20 rings 32 0 0 0 0 0 0 0 1 6