18771211 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 55 56 57 58 59 60 8 8 8 8 7 6 6 6 6 6 6 6 6 6 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 3 -1 1 1 2 3 4 5 5 5 6 6 6 7 8 8 9 10 10 10 11 12 13 13 14 14 15 15 16 17 17 17 19 19 20 20 21 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 34 34 35 35 36 11 21 12 18 18 7 8 13 7 9 10 12 9 11 18 17 37 38 15 14 16 39 19 20 16 40 41 42 43 44 22 23 24 45 26 46 47 27 28 25 48 25 49 50 29 30 31 51 32 52 34 53 35 54 33 55 33 56 57 36 58 36 59 60 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 3.7086 -2.7445 3.4049 1.7824 0.1425 -0.2555 -0.8383 1.3639 1.1296 -0.9473 2.5116 -2.2253 0.0044 -3.1783 2.3809 1.0888 -1.4512 2.1653 -4.5043 -2.6587 4.7876 -5.0471 -5.36 -3.5144 -4.865 5.8923 -5.5497 -5.0644 6.8725 5.9259 -6.072 -5.5868 -6.0905 7.8995 6.9529 7.9397 -1.8191 -0.3366 -0.9809 3.2043 1.0274 -2.1506 -1.9704 -0.6229 -1.6182 5.1513 4.5255 -6.4159 -3.1296 -5.5312 -5.5443 -4.6741 6.8495 5.1606 -6.4644 -5.6005 -6.4969 8.6675 6.9838 8.739 -0.9291 0.2145 1.0673 2.5252 -1.0141 0.879 -0.124 -0.5729 0.5984 2.0399 -1.3754 -0.2505 -2.1781 -0.9923 -2.4987 -2.924 1.7724 1.446 -0.6326 -2.0301 -1.3175 0.4614 -1.3489 -2.7464 -2.4058 -0.3102 0.2203 1.7502 -0.484 0.7876 1.273 2.8029 2.5643 0.4521 1.7238 1.5561 2.2953 2.9459 -2.4487 -3.1674 -3.8349 0.9308 2.6545 1.5384 -2.3296 -2.3087 -1.361 -1.0979 -3.5696 -2.9636 -0.7806 1.9532 -1.3388 0.9307 1.0872 3.8085 3.3839 0.3221 2.5839 2.2854 0.1736 -1.5553 1.3756 1.9854 -0.5533 0.5631 -0.1788 -0.0448 0.6485 1.1631 -0.3326 -0.5207 -1.3105 0.3637 -1.0641 -1.5744 2.5826 1.3782 0.4138 1.1048 -0.6577 -0.368 1.2507 1.9417 2.0147 -0.5289 -1.6448 0.1608 0.4417 -1.3814 -2.3963 -0.5906 -1.8693 0.5614 -1.2617 -0.2902 0.546 1.1398 -1.6701 -1.2896 -2.1573 2.6053 2.9703 3.2593 1.0786 -0.3565 -1.7253 1.3209 2.5366 2.6664 -2.07 1.1553 1.112 -2.1392 -3.3918 -0.1805 -2.4545 1.3183 -1.9241 -0.1966 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 011E6D0B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 122.4745 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.096 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18339655463760169622 10675989 125 17686058293374083077 10835480 77 18261109647410916886 10906281 52 18200038326492330323 11135926 11 18201446852121183299 12838862 33 18059839681246158312 13383668 251 17915173744580990867 13690498 29 18191026897038356915 13811026 1 18411139113302547278 13911987 19 18131348596589332503 14840074 17 17418379081993388894 14856354 85 17603307085177950363 14931854 50 18060426807428324116 15183329 4 16630527345357566636 15361156 5 18412257325170633173 16994733 274 17458347476920857716 18608769 82 18187374251139600059 19319366 153 18410289225638764578 21033650 10 17603304877933857361 21792961 116 18341616989062670534 21814621 53 17168433644727857818 23559900 14 18412821391504094177 23569914 152 16692178877497266621 23569943 247 16198766614190253582 23576562 1 18128525149503038780 24771293 8 16917063387460899224 24771750 20 17911803793235042404 249057 25 16516261749975613279 3178227 256 18200891676417602138 350125 39 18131358509700931664 3918712 181 17534608327939869677 4073 2 18259707778665257611 4144715 1 17894926156129551034 4169191 19 18411704266141622908 5265222 85 18041283291548705930 550186 72 18130235856721455928 57527295 17 18200298928634974575 6009941 240 18113900442436756674 6086070 43 17846206812860736209 6328613 192 18260546701589231220 6691757 9 13695872584163125264 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 712.4 19.63 3.13 2.07 24.65 0.45 -0.28 -8.98 4.93 -2.99 -0.15 -2.14 -0.33 3.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1591.147 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 377 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 57 27 22 40 28 43 44 38 48 56 45 51 35 47 39 25 61 26 11 52 54 3 49 23 59 60 10 36 13 53 41 32 7 37 5 18 50 21 46 62 31 30 17 19 58 63 55 12 4 29 8 42 15 9 24 64 33 2 20 34 6 16 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.36 10 0.18 11 0.12 12 0.57 13 -0.18 14 0.09 15 -0.15 16 -0.15 18 1.03 2 -0.57 20 -0.15 21 0.42 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.9 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 39 0.15 4 -0.9 40 0.15 41 0.15 45 0.15 48 0.15 49 0.15 5 0.33 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.18 60 0.15 7 -0.24 8 -0.2 9 -0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 3 4 18 anion 5 5 6 7 8 9 rings 6 14 19 20 23 24 25 rings 6 22 27 28 31 32 33 rings 6 26 29 30 34 35 36 rings 6 5 8 11 13 15 16 rings 36 0 0 0 0 0 0 0 1 1