3544754 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 35 8 8 7 7 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 21 21 23 23 24 25 26 26 26 27 27 27 24 22 26 22 7 12 16 19 20 9 10 12 13 9 11 28 10 11 14 15 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 18 19 21 20 22 23 46 24 47 25 48 25 49 27 50 51 52 53 54 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 6 9 10 12 13 3 1 7 4 9 11 28 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 -5.071 2.4521 2.519 0.271 -1.558 2.0697 0.7804 0.1432 2.24 1.4452 0.0581 1.1032 3.3933 -1.0748 0.0241 -0.3376 -1.7557 0.4268 -2.3199 -0.2158 -2.5812 1.8794 -3.7056 -3.964 -4.5265 3.8821 4.4226 0.716 2.7022 2.8604 2.2033 1.2744 -0.9849 0.5243 0.4937 1.6474 3.2394 4.0995 3.8687 -1.0827 -1.095 -2.0149 -0.91 0.0468 0.8527 0.3394 -2.1712 -4.1707 -5.6035 4.303 4.1588 5.5124 3.9991 4.1501 -1.5973 1.9201 1.8511 -0.4554 3.3254 -1.9064 -1.0476 -3.4408 -1.3461 -3.3224 -2.367 -0.8696 -1.965 -3.2733 -4.8562 0.7668 0.925 1.9531 2.2179 3.1744 -0.2094 1.9033 2.3279 -0.0701 1.2003 1.8736 3.2875 -0.3668 -2.0594 -0.4565 -3.9792 -3.7243 -2.1757 -2.7755 -1.3139 -0.0727 -2.3163 -2.6448 -0.9792 -2.3607 -4.0898 -3.3507 -4.9682 -5.6274 -5.0552 4.1059 -1.1986 3.312 1.3359 1.2776 1.3847 3.2884 3.8764 3.7962 -0.1795 -0.9207 1.3791 0.161 0.1635 0.6829 -1.0794 -0.2693 -0.7291 0.5803 -1.3933 1.2966 1.4432 0.6671 -0.8795 0.1616 0.0835 0.2401 0.0875 0.2376 0.003 0.3211 0.0098 -0.0736 -0.0703 -0.9732 -0.9498 -1.9364 -1.4209 -0.7252 0.1298 1.5879 -1.6698 -2.3011 2.0903 1.7893 2.4691 0.9543 1.4958 1.2551 1.4013 0.1097 -1.4414 -0.1013 -1.5681 0.2958 -0.0441 0.0107 -0.1289 -0.1556 -1.9128 -1.0417 -1.7701 -0.0194 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003616B200000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 126.3053 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.626 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18196370317269247695 10967382 1 18339076111678805929 1100329 8 18409443705085140786 11963148 33 18044932622265921819 12403259 226 16540727696169554466 12553582 1 18123757452742369899 12633257 1 16185224792062536219 12788726 201 17470445600802743120 13140716 1 18341605963375362721 138480 1 17977951176542765564 140371 6 17979913813626079385 14178342 30 17980190886049880115 14223421 5 17333356909960613874 14790565 3 18266189515986863461 14863182 85 18336838584168422781 14866123 147 18123178272086639730 14955137 171 18270392773008969002 15664445 248 17908999707565049382 15927050 60 18267865159085429446 16945 1 17979078180383108993 17492 54 18192705859687966591 18681886 176 18338514128431019730 19591789 44 18411702127031235309 20028762 73 17697320973335776527 20600515 1 17404579974883828972 20642791 178 18264211318474289816 20691752 17 17530969038365599737 20905425 154 18341615888702067661 21197605 99 17402058189838715371 21421861 104 18194137221879978817 21796203 349 17545361525145201739 22393880 68 18340495477879337909 2255824 54 18337113341394120188 229495 10 16808660375029664660 23184049 29 17187281267046062299 2334 1 18411696608425781225 23366157 5 18115595820389003380 23419403 2 17314774218837521508 23558518 356 18192431866555471801 23559900 14 18122899837503656217 3052486 1 17904200682601183348 394222 165 18186521012282286664 58260988 647 16556817210769893956 59554788 191 18191574264348644548 81228 2 17115792670127646944 9709674 26 17549534111975520751 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 539.89 7.21 5.78 1.13 4.64 3.15 0.02 -4.08 -0.68 -1.94 -0.62 -0.93 0.41 -1.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1159.618 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 307.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 3 10 4 2 5 9 8 6 1 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 21 1 -0.11 12 0.37 16 0.1 18 0.09 19 0.31 2 -0.43 20 0.16 21 -0.15 22 0.63 23 -0.15 24 0.11 25 -0.15 26 0.28 3 -0.57 4 -0.84 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 7 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 hydrophobe 1 3 acceptor 1 4 cation 1 5 acceptor 3 8 14 15 hydrophobe 6 17 19 21 23 24 25 rings 6 5 16 17 18 19 20 rings 8 4 6 7 8 9 10 11 12 rings 27 2 0 2 0 0 0 0 1 1