53556044 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 35 8 7 7 7 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 2 3 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 11 11 13 13 14 15 16 16 17 17 17 18 18 19 20 19 12 6 12 21 7 8 14 31 32 7 10 13 9 12 14 16 11 22 15 17 15 23 18 24 19 25 26 27 28 20 29 20 30 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 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 -5.1425 -0.7261 1.4411 0.433 -1.5949 2.3271 1.8106 -0.3971 -1.8489 3.7013 4.5742 0.0808 2.6967 -2.404 4.0728 -2.665 6.0441 -3.7753 -4.0363 -4.5915 1.8197 4.0876 2.3201 4.7431 -2.2305 6.3388 6.3369 6.6066 -4.2208 -5.658 -2.0158 -0.5991 -1.705 -2.1313 -1.5927 0.7667 2.24 -0.6619 0.5129 -0.1018 0.1774 -0.9086 0.0342 -1.3827 1.4516 1.3145 1.2137 -0.7233 -0.2173 1.5509 -0.4871 0.65 -2.4385 -1.8295 2.3744 1.9559 -1.6062 -0.764 -0.803 0.7217 2.4333 0.8491 3.0579 2.0908 1.6571 -1.3371 -0.7763 0.353 -1.3373 -0.2282 0.3181 -0.1392 -0.0541 -0.244 0.2954 -0.8044 0.8562 -0.6411 0.8447 0.6301 0.2836 -0.5439 0.7272 0.1401 -1.1923 -0.6741 1.2907 1.2701 1.0941 1.1849 -0.5945 0.2439 -0.9963 0.207 -1.7581 -1.4253 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0331334C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 70.198 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 45.7 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18338226176812399808 12107183 9 16811772821997003608 12236239 1 15502381119000184633 12403259 118 18260823821500810604 12403259 415 18343860035258480448 12403814 3 18411131459433013911 12507560 40 18409166636122299208 12596602 18 16732986457167353648 13140716 1 17987228005855873154 13214271 11 18408319978442065765 13583140 156 17750774636708690084 13675066 3 18410854382444824490 14289901 80 17530970146229395496 15099037 37 18260551147549873147 15196674 1 18130218367703276646 15219456 202 18412263900548726397 15295992 7 16558183946673152106 15309172 13 18131914858009790359 16988056 13 14001496812811034525 18186145 218 17632574963759494608 18222031 100 14996278158591834362 19433438 28 18335419088480835504 19489759 90 17603865602904061123 200 152 17704064080358299821 20261772 1 18341613771251223735 204376 136 18060418027518080263 20645477 56 18271513299859061216 20645477 70 17916580925858498430 21033648 29 18200858622133202712 21065201 7 17895191060900459049 21202864 24 18059576957474728575 21682296 61 17915468194648894174 22079108 93 17131835425688357971 22122407 14 17060072453817226049 22182313 1 18341334379344026300 22224240 67 18060705018019048883 22854114 59 18272371975036656291 2297311 6 18187090541703488292 23402539 116 17894346687858165487 23557571 272 18187649063967737789 23559900 14 18042409019266583182 23569943 247 16342315540850652910 335352 9 18130784556420690196 350125 39 17986667284426079734 5104073 3 18338235959840279131 59755656 520 16773804709388243062 602551 16 17676776451871545722 69090 78 18202274827384736870 7495541 125 18333453166338864472 81228 2 17623258960282211326 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 396.72 11.5 1.94 1.16 4.06 0.16 0.03 -1.26 4.18 -1.53 -0.38 -0.58 -0.24 1.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 860.808 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 222.1 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 4 5 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.11 10 -0.15 11 -0.14 12 0.63 13 -0.15 14 0.1 15 -0.15 16 -0.15 17 0.14 18 -0.15 19 0.11 2 -0.57 20 -0.15 21 0.37 22 0.15 23 0.15 24 0.15 25 0.15 29 0.15 3 -0.55 30 0.15 31 0.4 32 0.4 4 -0.63 5 -0.9 6 0.12 7 0.18 8 0.36 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 6 3 4 6 7 8 12 rings 6 6 7 10 11 13 15 rings 6 9 14 16 18 19 20 rings 20 0 0 0 0 0 0 0 1 64