70698650 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 7 7 7 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 2 2 3 3 4 4 5 6 6 7 8 9 9 9 10 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 21 4 6 10 7 8 5 10 5 7 9 8 12 11 13 14 22 23 24 16 17 15 25 18 26 27 28 29 18 30 19 31 20 32 33 21 34 21 35 36 1 1 1 2 1 1 2 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 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 33 34 35 36 -1.4421 -0.562 -0.366 -0.103 0.5368 -2.42 0.3196 -1.9424 1.9803 -1.5487 1.7549 -3.784 -2.8779 2.5006 -4.6964 2.3946 2.4689 -4.2465 3.7484 3.8225 4.4623 2.1641 2.5854 -2.4932 -4.1595 -2.5477 2.3514 3.5704 1.98 -5.7626 1.8477 1.9803 -4.9643 4.2465 4.3786 5.5164 1.1464 -1.4999 3.079 0.8295 2.0474 0.1468 -0.5474 -1.1745 2.3381 2.504 -0.9023 0.4385 -2.2054 2.8612 -0.6084 -1.1786 -0.9622 -1.9241 -1.5148 -1.2984 -1.5748 3.1155 1.4913 3.029 1.4521 -3.2367 2.1217 3.0815 3.7792 -0.3999 -1.1346 -0.7485 -2.7337 -1.7296 -1.3445 -1.8362 0.1506 -0.0908 0.311 0.1456 0.2265 0.0358 0.0342 -0.0897 0.2415 0.2654 0.0473 0.0369 -0.2143 -1.1033 -0.0885 1.2555 -1.1495 -0.2138 1.2673 -1.138 0.0704 0.9949 0.5611 0.3052 0.1317 -0.3123 -1.8967 -1.0346 -1.3961 -0.0893 2.1938 -2.0966 -0.3113 2.2081 -2.0698 0.0794 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436C69A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.0816 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.648 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17982144762117608338 10369192 42 17345167078999804352 10493431 412 17767693754487332129 10967382 1 18195527219214686017 10989021 7 18412263956056247145 1100329 8 18268997488263636521 11578080 2 17604689124086368204 11680986 33 18265336294841441867 116883 192 18343024358759687069 11725454 13 13841123619020594910 11963148 33 17543061741831187290 12236239 1 17822577093058440874 12553582 1 18410294679471296443 12788726 201 18264214620971389602 13140716 1 18412265047426268627 138480 1 18339641247438810680 14790565 3 17692825786853454561 15042514 8 18049999987742130722 15196674 1 18411699933025685495 15442244 35 18412826910784690257 15536298 74 18342457101059491401 16752209 62 18191578666779865235 16945 1 18339643309201908649 17357779 13 18128799894175948405 17492 89 18125999614618814615 17804303 29 18343017766296085171 18222031 100 18272643558904599143 200 152 17168146680978394026 20028762 73 18130787927976572319 20510252 161 18056194678838411170 20600515 1 18196918981997951584 20645477 70 18339357599656839951 20691752 17 17676481782876471137 20739085 24 18265922266146844825 20905425 154 18341901843661977548 21033648 29 17130689613980919442 21267235 1 18411426115870629811 21452121 199 18411129273126244872 21501502 16 18339926025645785353 21634736 98 18408608080031041998 221490 88 18264213689127399667 22182313 1 18265592386340341637 2297311 6 18270408191788808238 23184049 29 18411134731860710536 2334 1 18267583692361004307 23366157 5 18115024250425455220 23402539 116 18269264686378379190 23419403 2 18045467972663858276 23557571 272 18058170523346794158 23559900 14 18342175553300562286 23566358 2 18410009961646597668 25147074 1 18340784688276998385 2748010 2 18339913918090844893 3071541 250 18339927111834739301 335352 9 18339923719533340285 34934 24 18127129894832304908 350125 39 18337395933674770685 352729 6 17257642327558466699 5104073 3 18341337803308960131 5902787 121 18409725175065355107 59755656 215 18267025132223349668 6138700 20 18266184018961189052 7364860 26 18198904901502215112 7471813 234 18410003351966027654 77492 1 17677904422474844354 81228 2 18197229048165490379 8863177 126 17897742079108915707 9709674 26 18120935264092445979 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 417.23 8.04 3.32 0.97 2.2 2.65 0.02 -5.44 0.47 -0.85 0.11 -1.01 -0.17 -0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 934.847 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 221.1 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 0.33 10 0.04 11 0.09 12 -0.15 13 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.63 20 -0.15 21 -0.15 24 0.15 25 0.15 26 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.24 5 0.05 6 -0.02 7 0.45 8 0.18 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 14 hydrophobe 1 2 acceptor 3 1 3 10 cation 5 1 3 4 5 10 rings 6 1 2 4 6 7 8 rings 6 11 16 17 19 20 21 rings 6 6 8 12 13 15 18 rings 21 0 0 0 0 0 0 0 1 1