69978502 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 9 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 12 12 13 13 13 7 10 14 14 5 6 7 8 15 9 16 12 11 19 11 20 13 17 18 22 14 21 23 24 25 1 1 1 2 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 7 1 4 12 14 21 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 -0.1151 3.0691 2.4424 -1.661 -2.6694 -1.9679 -0.2892 -3.9849 -3.2835 4.4496 -4.292 0.8188 5.3035 2.1798 -2.4492 -1.2113 4.6725 4.6571 -4.7703 -3.5237 0.7521 -5.3164 5.0787 5.0938 6.3673 -1.93 0.605 -1.5848 -0.1159 -0.964 1.1898 -0.593 -0.5064 1.6475 0.2299 0.7994 0.1711 1.4609 -0.4094 -1.9843 1.8729 -0.2076 -0.5076 -1.1666 2.663 1.2371 1.1554 1.9201 2.2151 1.2099 0.3187 -0.1235 0.2545 0.0359 -0.4213 0.4185 0.1139 -0.496 0.3438 -0.0717 -0.1134 -0.0279 -0.2886 0.057 -0.726 0.7954 0.9078 -0.8552 -0.8523 0.6453 -0.2226 -0.1708 -1.257 0.477 -0.2552 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042BC98600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 29.6138 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18333727992695748861 12346645 44 18408603626150072995 12932764 1 17060042749095561183 13214271 11 18040720255938258397 13675066 3 13190336877043282664 13897977 58 18342460344087061773 14252887 29 12613025073023602656 14325111 11 18411418371648540499 14897335 6 18408604768864665706 15536298 74 18341613659893440350 15669948 3 18130775768406360791 15775835 57 18411702054190936041 17834072 33 18343019991242131822 18186145 218 18335985259617498174 20279233 1 15357698573991557635 20300324 65 18202564003480330781 204376 136 17095246938400770186 20645477 56 18341897406548894548 20645477 70 17060072410888599614 20871999 31 17560509699010268391 23402539 116 18342450469566670172 23402655 69 18272087175660462420 23557571 272 17775010119437443901 23559900 14 17915454996177339798 3545911 37 18410295808741317860 42 15 7997972375307866692 441001 317 18343584062008190856 449060 50 18333454239700665844 474 4 17895197752924041564 4990 188 17917718980960365614 5104073 3 18408886200448495251 57096353 35 18342448249416809303 633830 44 18340206271871790911 77779 3 18341333309992218550 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 269.1 10.01 1.6 0.67 8.64 0.05 0.02 -4.07 1.29 -0.1 -0.13 -0.12 -0.01 -0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 553.417 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 154.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 18 9 3 20 5 15 25 2 23 22 21 10 7 8 4 24 12 14 28 26 13 16 6 11 19 17 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.15 10 0.28 11 -0.15 12 -0.14 14 0.71 15 0.15 16 0.15 19 0.15 2 -0.43 20 0.15 21 0.15 22 0.15 3 -0.57 4 0.03 5 -0.15 6 -0.15 7 0.12 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 3 acceptor 6 4 5 6 8 9 11 rings 14 0 0 0 1 0 1 0 1 1