1553782 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 16 8 8 8 8 7 7 7 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 9 1 1 1 2 3 4 5 6 6 6 7 7 8 8 8 9 10 11 11 12 12 12 14 14 16 17 17 18 18 19 19 20 20 21 21 21 22 22 23 24 24 25 26 26 26 28 28 28 29 30 30 31 31 32 32 33 33 34 35 35 36 15 26 13 27 9 9 11 13 15 15 16 10 27 51 29 36 14 17 13 16 18 19 21 20 22 37 24 38 23 39 25 40 41 42 43 23 44 45 25 46 47 27 48 49 29 30 32 31 33 50 34 52 35 53 34 54 55 36 56 57 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 10 -1 8 36 57 35 2 1 32 28 53 35 56 36 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 57 -4.1353 -2.2902 -2.0438 4.4151 5.5549 -3.232 -2.6476 -0.493 5.2263 0.4855 -4.0571 -1.6688 -2.4053 -3.4892 -3.2763 -1.8437 -5.4431 -0.8336 -4.3073 -1.1694 -2.0079 -6.261 -5.6932 -0.1677 -0.3361 -2.7315 -1.738 5.1851 5.7945 5.7675 6.9865 3.9258 6.9594 7.5688 2.7935 1.6081 -5.9075 -0.6914 -3.8781 -1.2867 -1.6807 -1.4433 -1.7188 -7.3403 -6.3303 0.4811 0.1826 -3.0745 -2.2859 5.3129 -0.2786 7.4737 3.9625 7.4138 8.497 2.7081 1.7388 -0.3805 0.9855 -2.6116 1.4206 2.2276 0.3928 1.6676 -1.0236 1.2788 -1.5449 -0.6092 2.2581 1.1438 -1.6575 0.6816 2.4894 -0.524 3.0837 -2.6203 3.5606 -1.774 -1.4871 -2.5351 4.147 4.3864 -0.9253 -1.623 -0.9296 -0.0064 -2.1807 -0.3343 -0.6249 -2.5084 -1.5854 -1.3296 -0.9081 0.2984 2.9171 -3.4408 3.7555 -1.353 -1.324 -2.8325 -1.4176 -3.2838 4.7892 5.2142 -1.6436 -0.079 -2.9143 -0.2025 0.3745 0.2516 -3.482 -1.8407 -2.2002 -0.0195 2.198 -2.3697 1.6263 -1.7767 -0.0831 -0.2942 1.6401 2.2994 -0.8324 1.5238 -0.9106 -0.5218 -1.1564 -1.6349 1.0819 0.8431 -0.7775 -1.2842 -2.226 1.4409 -1.7941 -1.3685 -2.0927 -0.6762 0.6854 3.1889 2.2912 0.2473 -0.6024 0.4506 -1.2488 0.9492 -0.1958 -1.0454 0.8244 1.6007 -0.2394 -2.3484 -2.7951 2.5043 -2.7489 -0.9731 -1.7917 -1.2699 -2.5544 -1.2645 1.16 3.9401 3.7197 1.1123 2.8569 -1.9142 1.5923 -0.0366 -1.5484 0.1846 2.2458 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0017B57600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 126.7138 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.939 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11607047 141 17984978457275438063 11607047 403 16981271340292512961 12156800 1 15983725405665939635 13383661 66 16463619607249597571 13782708 43 16988548135060274774 13911987 19 17676482831223441027 14931854 50 17967801743794843327 15183329 4 18333733490813407598 16994733 274 14996828894227875159 20775438 99 17548386646832462303 404807 14 18202846556193477513 42767 28 17240482507492846552 469060 322 18131078133845263567 484985 159 18131065983710168373 497634 4 17632857516504108002 508706 21 17458345221793651052 531348 171 18055917589551421370 6086070 43 16877660180713893426 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 696.33 17.12 4.49 2.71 33.24 5.15 1.14 -13.51 -7.97 -1.82 -0.85 -3.32 -1.16 -2.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1501.639 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 382.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 23 4 19 141 111 47 79 140 27 119 84 85 138 80 20 24 125 139 67 48 68 97 32 117 3 136 100 56 150 71 127 96 36 58 18 146 131 151 99 116 62 102 29 130 31 113 5 112 133 12 137 30 87 108 34 73 41 65 42 6 106 61 93 83 16 109 101 22 91 52 129 70 37 143 124 25 132 90 78 145 35 63 134 13 76 149 115 9 122 26 107 82 46 64 120 10 89 54 152 43 144 92 28 95 17 75 2 128 53 44 98 147 126 121 11 104 86 50 40 118 114 8 45 39 123 59 74 135 77 33 66 105 103 94 148 72 55 15 69 81 60 21 142 88 7 49 14 57 38 110 51 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.37 10 -0.51 11 0.12 12 0.09 13 0.54 14 -0.14 15 0.65 16 0.18 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.29 27 0.57 28 0.03 29 0.13 3 -0.57 30 -0.15 31 -0.15 32 -0.18 33 -0.15 34 -0.15 35 -0.14 36 0.38 37 0.15 38 0.15 39 0.15 4 -0.52 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.52 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.06 6 -0.24 7 -0.63 8 -0.37 9 0.91 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 11 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 8 donor 6 11 14 17 19 22 23 rings 6 12 16 18 20 24 25 rings 6 28 29 30 31 33 34 rings 6 6 7 12 13 15 16 rings 36 0 0 0 2 2 0 0 1 2