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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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 5.2213 5.3329 6.7197 2.8246 4.9559 3.5566 2.0282 -7.4644 -6.3617 -0.6019 -5.6249 -0.3572 -4.0768 -6.8131 1.5684 -7.8942 -6.028 -4.3209 2.6261 0.1099 -7.0665 -1.719 1.6584 1.8307 -2.01 -3.3333 2.7042 3.5091 -2.7788 -0.9586 0.4585 3.6654 4.4705 4.5486 -0.3741 -0.5341 5.4137 3.7492 0.635 -0.8037 0.4748 1.0594 -6.7572 -7.939 -8.8947 -5.7291 -5.6457 -8.1284 -6.7427 0.7943 1.7144 2.5528 1.1795 2.867 1.6379 -3.547 2.0057 3.4779 -2.6214 0.954 -0.188 1.1894 5.2974 -6.5415 -0.9883 1.0993 -0.2392 -0.6331 -1.8617 0.8034 1.4782 -0.6723 0.6211 -1.0396 -1.2449 -2.5235 -4.2694 -1.7366 2.2227 2.5384 -0.3128 1.4317 1.448 0.5261 2.7996 -0.4564 -1.7091 0.1183 1.6886 2.2456 1.0106 0.9286 3.8599 3.5733 -0.431 -0.8521 0.761 1.6063 1.8194 -1.4281 1.0649 -0.249 0.5963 -0.3314 -1.9233 -1.8926 0.5075 -1.241 -2.883 -1.4501 -2.8524 -3.3477 1.3694 -0.5157 -0.2275 -2.2322 -2.2395 1.2284 0.2853 4.5351 3.5052 4.4827 4.4536 3.9293 2.973 -1.916 0.8058 2.3177 2.8936 1.913 0.678 0.3067 -1.1194 2.5164 -1.5331 -3.2823 -1.9439 -0.3749 -1.6727 -3.2168 2.8504 2.5924 1.528 -3.4536 -3.1083 -2.0426 0.8102 0.2394 -1.3437 -1.4145 0.3278 0.6087 0.4116 0.278 -0.3985 0.7279 0.3049 0.3979 -0.3572 -0.4433 -1.1482 0.5365 0.7252 -1.7223 0.5203 0.4497 -1.3959 0.7194 0.4807 0.5756 1.774 -1.358 0.7572 -0.2814 -0.59 1.8206 1.9087 -2.4685 -0.5109 -1.9417 1.8996 0.734 0.9767 1.822 0.3505 1.2201 -0.5732 -1.3025 -1.9023 0.6798 1.7497 0.589 -1.7967 -1.7801 -2.6187 0.4367 -2.2267 1.5363 0.5003 2.2205 2.5676 1.4914 -0.2516 -2.2531 2.7409 -1.4083 -2.7408 -2.0514 -2.1135 2.8684 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00ADF04C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 158.4865 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18272097148897076657 11828532 37 18335994129078970570 12156800 1 12835388938899222222 12608794 3 18118945100426549772 131258 38 17459175434856550810 13533116 47 17060065830371122844 1361 2 18130799957271944519 13811026 1 18342455915516642335 14725015 67 18408882928031750064 14931854 50 18191331311160901246 15183329 4 18187087256697293037 15328829 1 17916325865837792745 15849732 13 18261945327919762944 16728300 4 17388227101948119346 19315092 285 15768948844004825246 19315958 150 18272080652586556336 20028762 73 18411419544301323347 20905425 154 17761506794046360534 21781051 124 17677631889683478339 21792938 703 17417521528029046863 21814621 53 17202776903886682673 22149856 69 17773901821130013771 23559900 14 18200328722190403180 27425 322 14762339497925429866 3178227 256 18336269024318349161 3298306 158 18334016094864675003 4093350 32 17418099784850004931 4340502 62 17203889686493975840 5109719 28 18336558221767343379 513532 50 18271812281175438694 57527293 21 18125413523961227960 57527358 35 16414092780602388816 57527452 28 17822004303629863698 59755656 215 18334577932727651717 6669772 16 18339086011378028277 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 780.87 15.83 4.05 2.39 25.15 0.34 -0.92 -0.84 1.67 -1.96 -0.14 -4.6 0.67 1.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1699.293 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 430.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 25 22 34 46 42 41 14 28 54 27 47 53 32 43 38 45 50 3 52 40 39 48 15 7 44 4 36 51 26 13 11 49 18 19 30 24 37 20 2 35 6 12 21 8 33 16 31 17 23 9 10 29 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 47 1 -0.34 10 -0.57 11 -0.84 12 -0.48 13 -0.62 14 0.37 15 0.2 16 0.28 17 0.65 18 0.41 19 -0.14 2 -0.34 20 0.57 21 0.28 22 0.12 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.34 31 0.3 32 -0.14 33 -0.14 34 -0.15 35 -0.14 36 -0.15 37 1.16 38 1.16 39 -0.15 4 -0.34 40 0.14 41 -0.15 42 0.19 5 -0.34 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.34 63 0.15 64 0.4 65 0.15 66 0.15 7 -0.19 70 0.15 8 -0.56 9 -0.68 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 10 acceptor 1 8 acceptor 1 9 acceptor 1 9 donor 3 11 13 18 cation 3 15 23 24 hydrophobe 5 8 11 14 16 17 rings 6 13 18 22 25 26 29 rings 6 19 27 28 32 33 34 rings 6 30 35 36 39 41 42 rings 42 1 0 1 0 0 0 0 1 1