51545749 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 16 8 8 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 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 2 2 3 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 13 14 14 14 15 15 16 16 18 19 19 20 20 21 22 23 23 24 25 26 27 27 28 28 29 29 30 31 31 31 32 32 32 17 23 8 12 18 31 11 25 32 9 11 36 17 24 11 14 33 10 34 35 15 16 19 20 17 21 22 37 38 39 18 40 26 41 25 21 42 22 43 44 45 24 27 28 26 46 29 47 30 48 30 49 50 51 52 53 54 55 56 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 8 2 14 11 33 2 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 2.4986 -3.6801 1.1126 -4.6499 1.5184 -3.9299 2.6159 -4.5309 -3.7281 -2.3336 -4.3788 -2.3367 0.3932 -5.9604 -1.2415 -2.1299 1.8045 0.0542 -1.6555 -1.6531 -0.2906 -0.2881 4.0347 3.8988 0.2578 -0.8343 5.2708 5.0422 6.3864 6.2759 0.8178 1.6395 -4.2868 -4.4733 -3.9174 -3.7168 -6.6645 -6.0592 -6.2535 -1.4604 -2.9718 -2.1834 -2.163 0.1834 0.2241 -0.752 5.3644 4.9671 7.3526 7.1546 0.2965 0.278 1.7755 1.1805 1.2582 2.7088 0.4039 2.5291 -1.6695 -0.1729 -3.2078 -0.4291 1.8708 1.7817 -1.8587 -2.2161 0.2997 2.2582 1.7022 2.2463 -1.7748 -2.9887 1.414 -2.1064 1.8113 2.4272 1.5332 2.149 0.5727 1.3968 -2.8791 -3.3202 0.016 1.6718 0.304 1.1209 -0.8849 -4.0005 1.9899 -2.3 -2.2539 0.0482 1.684 3.3127 2.1201 -1.1851 -3.3378 1.6819 2.7896 1.2135 2.2981 -3.9221 -0.623 2.3086 -0.117 1.3337 0.0411 -1.4702 -0.5979 -4.9868 -3.4731 -4.1666 -1.4954 -0.5904 1.6581 -1.1523 -0.6213 1.0403 0.6228 0.2627 0.9952 0.5687 -0.0505 -0.5205 -0.3768 0.0339 1.3159 -0.5747 -0.3023 0.9199 -1.6528 0.6836 -1.5808 0.7554 -0.7304 0.3909 -0.2233 -0.9707 -1.0962 1.172 -0.306 0.8137 2.8121 -1.8009 1.3109 0.3235 1.9996 1.9111 0.6552 0.2634 -1.0145 2.1997 -1.1668 -2.5937 1.5715 -2.5037 1.7025 -1.8691 -1.9689 2.0489 -0.5715 1.4164 2.5609 3.5645 3.2587 -1.6735 -2.6819 -1.9686 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0312869500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.3208 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.826 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 17252289918046194645 11014199 57 17473544028685863670 11112241 14 17846210085715857137 11200772 71 17900564542520897244 11488393 25 18122915230914781090 11513181 2 18272367521594077095 11524674 6 18272365369255772501 12422481 6 18261664896788760954 12597179 24 18410856521053682022 12788726 201 18045230581337091772 13402501 40 18412268349823608756 13642711 20 17489289919678629410 144659 39 18042389266727358224 14840074 17 17822009787707449117 15297060 5 18272090483175469763 15664445 248 16824164227599597660 15927050 60 18343015554678214895 17492 54 18188190062654201215 17980427 23 13768211523753212732 21796203 349 16754697108589358163 23559900 14 18411699932678390048 238918 7 18341621438084715934 24893992 56 17678741362031990747 3027735 51 18335138726375681098 3052486 1 18113622330424440700 3298306 158 18411139104084547164 3383291 50 18336826519800733643 338550 245 18114185246292332788 4093350 32 17345762859039663837 4340502 62 18337393738376679493 469060 322 16805316725577569350 5080951 261 18046030953193850408 5265222 85 18265065798291997388 59755656 215 18336551512453543620 59755656 520 18336257981851916260 6287921 2 17911788090528081283 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 628.96 11.6 4.49 1.73 8.01 3.85 -0.41 -7.36 -0.43 -2.53 1.05 0.54 0.58 1.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1355.394 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348.5 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 1 73 84 50 74 30 87 101 96 104 15 98 94 9 46 6 65 54 76 24 88 41 70 13 42 106 82 112 38 44 5 17 63 11 19 29 4 75 37 2 68 33 89 102 59 80 61 3 16 64 113 53 39 111 93 8 90 71 105 12 97 67 43 78 99 107 36 20 55 57 86 51 52 31 49 62 26 32 48 45 81 91 95 27 100 108 83 92 22 25 34 103 35 56 109 10 79 21 47 7 18 14 77 110 23 40 85 72 60 28 69 58 66 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.08 10 -0.14 11 0.57 12 0.08 13 0.05 15 -0.15 16 -0.15 17 0.33 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.04 24 0.23 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.28 32 0.28 36 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 6 -0.73 7 -0.57 8 0.34 9 0.44 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 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 1 7 17 23 24 rings 6 10 15 16 18 25 26 rings 6 12 13 19 20 21 22 rings 6 23 24 27 28 29 30 rings 32 1 1 0 0 0 0 0 1 2