6324634 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 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 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 3 3 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 21 21 22 22 23 23 24 24 25 26 15 48 15 20 51 20 14 42 43 7 8 27 28 9 29 30 11 15 31 10 32 33 12 13 34 14 35 36 16 18 17 19 20 37 21 38 22 39 23 40 24 41 25 44 26 45 25 46 26 47 49 50 1 1 2 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 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 8 6 11 15 31 1 1 14 5 11 20 37 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 3.0282 2.7779 5.5238 6.3973 6.4935 1.5701 0.3711 2.9063 -0.943 -2.1792 4.0854 -3.395 -2.5394 5.4727 2.8951 -4.3137 -1.9814 -3.5901 -3.4262 5.8617 -5.4271 -2.3104 -4.7035 -3.755 -5.622 -3.1971 1.613 1.4188 0.3284 0.5045 3.0252 -1.0531 -0.8596 -1.8996 3.9795 4.0079 5.5225 -4.1748 -1.293 -2.9051 -3.8644 6.2811 7.3981 -6.1427 -1.8766 -4.8577 -4.4413 3.0186 -6.4896 -3.4523 5.7659 -1.9243 -2.0584 0.5163 2.2205 0.5456 0.6976 0.2306 0.1276 0.8019 0.3613 0.6868 1.2586 -1.1078 0.292 -1.3894 1.4216 -2.081 1.9168 -1.4782 1.12 2.243 -3.4243 2.7381 -2.8215 2.9011 -3.7945 1.7938 0.3977 -0.8621 0.5429 0.4528 0.4978 1.8966 0.4905 0.3287 1.7817 -0.771 0.9135 -1.8077 1.8016 -0.757 0.0031 0.2109 2.3694 -4.1818 3.2478 -3.111 -2.9049 3.5397 -4.8405 1.0634 -1.0426 1.2137 -1.9193 -0.706 1.4829 0.6826 -0.1518 0.1701 0.3999 -0.4258 0.9921 -0.2322 -0.2271 0.4612 0.1956 -1.2692 -1.0563 0.982 0.784 -0.7503 -1.0921 -0.8746 1.1591 0.9657 0.122 0.1363 0.6674 1.7277 -0.1379 -1.1943 -0.8713 1.4488 0.3852 -1.4829 2.0257 1.0324 0.2037 -2.2198 -1.8514 1.8162 1.4655 2.3194 1.1521 -1.8992 -1.5207 2.1057 1.7562 -1.0208 0.2605 0.2786 -2.6966 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0060819A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.5103 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.011 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319688 45 17980478189525071431 10366900 7 17275096211107809472 105312 117 18336544920195761181 10906281 52 17988651735674527321 11056379 131 18268152126655886063 11135609 187 18267852909992201901 12166972 35 12463272722706340977 12616971 3 17313098649369693920 12643181 29 18340770334965702622 12788726 201 18265878320216058595 13631057 29 18265611163895064403 13726171 33 18341061782439451200 14251764 75 18337393738418357865 14790565 3 18124319298541777273 15183329 4 14405190556313517524 15484559 13 15223098327783469796 17349148 13 11599996669773964129 17844677 252 18268429208339852512 17980427 23 17386010615323639446 19319366 153 17822569391685759603 23081809 10 17676202516288462592 23559900 14 18199748055802983602 249057 3 18266460902485887382 2747138 104 18046353203899096978 4073 2 18412541020803294978 4258327 124 18041005063699308829 4409770 3 18337947991960063199 497634 4 17895750828383458031 5104073 3 18335691742085285666 6898599 12 18410294752221743389 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 506.61 15.93 4.04 1.32 22.24 2.94 0.14 -11.33 0.8 -7.19 -0.03 0.46 -0.13 -0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1052.946 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 127 136 66 47 83 84 24 124 90 20 87 118 114 126 5 60 91 69 103 140 123 111 81 35 61 125 72 67 25 76 132 134 115 94 21 107 54 137 62 129 95 130 3 43 99 102 37 116 12 75 133 23 98 29 93 17 120 44 2 101 14 97 11 122 105 40 9 39 92 28 70 121 50 58 100 10 51 30 82 38 32 64 74 26 86 41 16 36 22 45 49 89 131 7 79 53 138 88 4 13 135 109 57 65 139 63 113 78 108 68 52 59 110 19 18 55 85 80 73 33 128 42 77 71 27 106 48 6 56 34 31 119 112 117 46 96 15 8 104 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.65 10 0.29 12 -0.14 13 -0.14 14 0.33 15 0.66 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.66 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.65 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.36 43 0.36 44 0.15 45 0.15 46 0.15 47 0.15 48 0.5 49 0.15 5 -0.99 50 0.15 51 0.5 8 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 1 2 15 anion 3 3 4 20 anion 3 6 8 11 hydrophobe 3 7 9 10 hydrophobe 6 12 16 18 21 23 25 rings 6 13 17 19 22 24 26 rings 26 2 2 0 0 0 0 0 1 1