69779369 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 9 9 8 7 7 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 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 11 13 13 14 15 15 15 16 16 17 17 18 18 19 20 20 22 22 23 23 24 19 21 12 9 12 36 14 23 7 8 25 26 9 27 28 11 29 30 31 32 12 13 14 33 15 34 35 16 17 18 37 38 39 19 40 20 41 22 42 21 21 43 24 44 24 45 46 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 10 12 13 14 33 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 1.1277 0.9897 -0.7655 0.5365 -3.1644 3.5057 2.6446 4.761 1.414 -1.2904 5.6741 -0.5015 -0.6756 -2.7665 6.9568 -0.0425 -0.7463 -3.6128 0.5198 -0.1838 0.4492 -4.9538 -4.4749 -5.4011 2.9305 3.7973 2.3328 3.2437 4.4673 5.3278 1.7123 0.861 -1.2374 5.9367 5.1284 0.6998 7.5477 6.7361 7.5677 0.0182 -1.2383 -3.2547 -0.2389 -5.6489 -4.7728 -6.442 2.8233 4.5665 -2.0307 -2.1954 0.2188 -1.7962 -2.666 -1.3004 -3.2264 -0.5877 -0.4497 -1.6705 0.8021 -0.625 -0.0138 1.1844 1.6915 -1.5009 2.4562 2.9632 3.3455 -1.5114 0.1804 -0.6578 -0.9319 -2.3752 -2.0736 -3.5028 -0.7147 -2.1641 -3.8303 -3.8764 -0.8485 -1.0167 0.441 -1.833 -0.8816 0.5862 0.5909 0.519 1.4074 -2.165 3.6561 -2.1839 0.8653 -0.6491 -1.9257 0.1763 -1.2644 0.6472 -0.7304 0.3808 -0.5414 -0.3416 0.165 0.6236 0.5439 -0.119 0.5033 0.2479 -0.1473 -0.6794 1.5755 0.9086 -0.79 1.4649 0.2822 0.5414 -1.0603 -0.4611 0.733 1.2652 -1.4106 -0.9198 -1.2215 -0.7111 1.0286 -0.522 1.6922 1.445 0.8771 1.582 -0.457 -1.0357 0.5301 -1.5352 2.5019 1.6878 2.2993 1.0349 -1.8473 -0.7636 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0428BFA900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.4666 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18265913384692488646 10871710 139 18268716021828588370 1100329 8 18267869560989538674 11045515 52 18262238798861209903 11101153 10 18339366237184562910 11112241 14 16985161764175108776 12788726 201 18189890920699940082 13004483 165 18122617250542320843 13402501 40 18341889719512139282 13911987 19 18335708238643751638 14400156 266 18130522846467250869 14787075 74 18333734636599127859 14840074 17 17917989477647506374 14955137 171 18269838764686919339 15927050 60 17692817407809135422 167882 2 18192433201820503213 17899979 19 18187372064658315980 17980427 23 17988653956504487273 17980427 26 17771053084896381381 1813 80 17988092101636266935 18336668 15 18260547870020646718 18785283 64 18190469453095202763 20642791 178 18261689137467939693 21049683 271 18334297599980016517 21304303 64 18188494562692532205 23558518 356 17401194578603376051 23559900 14 18335691781051434771 25019877 29 17418378008668771182 469060 322 18261121716743739824 5265222 85 17037271047768958044 532947 4 18268983353293630536 6443956 14 18410855473092464433 81228 2 17691699891889574595 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 463.53 10.9 4.47 1.22 10.4 4.18 -0.07 -6.4 -0.72 1.95 0.15 -0.41 0.61 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 961.614 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 2 78 24 35 47 67 73 70 91 53 72 93 65 83 44 89 51 43 87 40 54 68 85 3 81 69 17 9 64 88 28 55 92 49 77 30 62 42 75 74 60 36 6 61 58 34 80 39 90 48 66 59 46 22 7 41 20 8 63 25 50 32 16 37 84 23 4 27 38 21 15 31 1 86 29 71 52 11 26 79 12 33 18 14 13 82 5 45 56 76 57 10 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.19 10 0.35 12 0.57 13 -0.14 14 0.17 16 -0.15 17 -0.15 18 -0.15 19 0.19 2 -0.19 20 -0.15 21 0.19 22 -0.15 23 0.16 24 -0.15 3 -0.57 36 0.37 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.62 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 15 hydrophobe 1 3 acceptor 1 4 donor 1 5 acceptor 4 6 7 8 11 hydrophobe 6 13 16 17 19 20 21 rings 6 5 14 18 22 23 24 rings 24 1 1 0 0 0 0 0 1 5