10461270 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 61 62 63 64 65 66 67 68 69 70 71 72 73 17 17 8 8 8 8 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 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 1 1 1 1 1 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 23 24 24 25 25 26 27 29 29 30 30 31 31 32 32 32 34 34 34 35 35 36 36 36 37 37 37 38 38 39 40 40 40 41 41 42 20 22 12 27 37 28 33 40 12 13 16 28 32 34 39 42 11 12 14 15 13 17 18 19 20 43 44 45 21 46 47 22 48 23 49 24 50 25 27 29 23 51 26 28 26 52 53 30 31 54 33 55 33 56 35 57 58 36 59 60 38 39 61 62 63 64 65 66 41 67 68 69 70 71 42 72 73 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 10 11 12 14 15 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 61 62 63 64 65 66 67 68 69 70 71 72 73 0.6509 0.6476 1.8832 4.6642 -4.2008 8.3893 2.8265 -4.8764 -9.2365 0.7441 1.2429 1.868 2.4624 -0.558 0.6511 4.0369 0.6652 3.1378 -1.6583 -0.6882 5.1903 1.3333 2.5595 -2.8889 -1.9187 -3.0191 5.4501 -4.0364 6.005 6.5245 7.0795 -6.0348 7.3392 -4.6432 -7.2852 -3.7508 5.0017 -7.6614 -8.0997 8.5977 -8.8245 -9.5701 -0.0221 0.3817 1.6361 4.2733 3.8497 -0.2824 4.0632 -1.6336 3.0704 -2.0366 -3.9735 5.8463 6.7297 7.715 -6.1573 -5.8441 -5.598 -4.1868 -2.7751 -4.2124 -3.584 4.9012 5.9866 4.272 -7.0595 -7.8697 9.473 7.7567 8.8391 -9.1374 -10.4855 -0.722 -5.3767 1.8684 2.6264 2.3875 0.9325 -0.2835 0.2105 -0.4428 -0.1093 -1.5396 0.6606 -1.5798 0.0778 0.3842 0.0404 -2.7017 -2.769 0.5181 -0.1761 0.2912 -3.9103 -3.9435 0.7044 0.0103 0.4506 1.5735 1.1633 -0.7757 1.7888 -0.5603 0.5921 0.722 -1.2262 0.6665 -1.7456 3.9019 1.8503 -0.442 2.2681 1.8889 0.7257 -0.2169 1.4453 0.3074 -0.755 0.9314 -2.6667 -2.8271 0.7384 -4.8892 -0.1834 0.5921 -1.777 2.7791 -1.3938 -0.1074 1.5736 -1.759 -1.4549 -1.2574 -1.59 -2.8205 3.9197 4.2401 4.618 2.7491 -1.3925 2.2488 2.6248 2.9454 2.8006 0.7034 -2.8245 0.9766 -0.752 -0.6219 0.4419 1.8207 -0.9554 0.9602 0.0303 0.1954 0.1098 -0.558 -0.5688 -0.5169 1.6362 -1.673 0.5968 -0.7838 0.2186 -1.8822 -0.745 0.3876 -0.2972 -0.4111 -2.5122 -1.7766 -0.2612 0.3553 -0.3658 0.6017 0.497 1.756 0.9808 0.8307 0.9284 1.9389 -0.0807 0.3035 0.762 2.2777 -0.4577 -0.5621 2.2597 1.7084 2.1181 -2.39 -2.2851 1.1251 -1.3403 1.2792 -0.4638 -3.5753 -2.2772 -0.7481 0.9785 0.7836 2.5915 2.2075 0.8458 -0.136 1.9586 2.9197 1.8151 1.01 -0.421 -0.4736 0.4025 1.2326 2.9356 2.8821 1.4513 -0.9535 -1.1442 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009FA05600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 160.8967 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.838 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 10087645909627690042 11135609 201 18342731927690604762 11135926 11 18261383452114477447 11443803 9 17561077033687286308 11719270 70 18334301958855090946 12120059 9 17385444328645236387 12422481 6 17823148963521786026 12838862 33 18040709265291164227 13692114 37 18334299794281777442 13811026 1 18260832553126670496 15840311 113 17917714582961730060 16994733 274 16917344857952913762 17913733 40 18409733945863457218 19315958 150 18334865979141540419 19319366 153 18343301431506163414 22224240 67 18408606959123971795 23576562 1 10519401031668481809 27425 322 18200880681184955412 3178227 256 18333729122720423520 3633792 109 18114467735430048749 4149490 64 18339359665220085214 4173938 188 18201719605032646819 4173938 306 17676479563016494479 4340502 62 18410017620005796342 4516262 110 18202556267943894852 4874694 18 18259702295089091163 57527293 21 16733271269613313078 6081469 158 12179840602407988476 6691757 9 18191003777661613610 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 829.66 25.8 4.04 1.9 29.91 4.83 -0.51 -19.52 10.27 -5.26 1.16 -0.67 -0.06 1.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1803.131 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 457.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 21 163 36 76 59 69 157 62 138 161 109 135 44 110 88 46 86 74 22 114 150 130 80 126 70 13 160 83 123 100 143 26 147 162 101 60 16 73 93 6 91 146 128 58 96 104 95 92 85 141 151 19 66 57 78 34 99 49 144 165 23 113 51 40 98 52 30 159 164 115 37 121 31 75 137 10 47 107 129 145 94 127 12 134 112 20 17 152 14 118 42 102 53 55 48 24 103 119 108 148 38 120 32 116 72 142 27 106 153 81 82 41 133 117 155 65 50 25 122 111 63 29 105 125 54 132 131 97 77 15 28 90 43 39 87 7 68 18 79 140 158 64 149 5 139 56 33 124 89 61 154 67 71 35 84 45 156 8 11 4 136 9 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 53 1 -0.18 10 0.35 11 -0.14 12 0.57 13 0.12 14 -0.14 16 0.44 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 0.18 21 -0.14 22 0.18 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 0.08 28 0.54 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.44 33 0.08 34 0.3 35 -0.14 37 0.28 38 -0.15 39 0.16 4 -0.36 40 0.28 41 -0.15 42 0.16 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.36 67 0.15 68 0.15 7 -0.48 72 0.15 73 0.15 8 -0.66 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 acceptor 5 7 10 11 12 13 rings 6 11 13 17 18 22 23 rings 6 14 19 20 24 25 26 rings 6 21 27 29 30 31 33 rings 6 9 35 38 39 41 42 rings 42 1 1 0 0 0 0 0 1 1