52325798 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 8 8 7 7 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 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 20 20 21 21 22 12 19 22 5 8 24 12 16 18 6 9 23 7 10 13 15 12 25 26 27 28 29 11 30 14 17 14 31 32 33 34 35 19 36 37 38 39 40 41 42 43 20 21 44 22 45 46 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 5 3 9 6 23 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 1.464 5.7483 -0.8025 2.1369 -2.0155 -3.0735 -3.9818 0.0079 -2.5245 -3.1306 -4.0963 1.2576 -4.9472 -5.0046 -3.9397 3.3611 -4.1583 1.9398 4.5187 4.6132 5.9893 6.6376 -1.7471 -0.2484 -0.5433 0.318 -2.766 -1.7736 -3.4333 -2.449 -5.6623 -5.7629 -4.7721 -4.0251 -3.0169 3.5828 3.21 -4.7353 -3.1534 -4.6286 2.8058 1.0437 1.8601 3.7982 6.451 7.6728 0.3353 0.9566 -0.9167 0.7128 -1.574 -0.5675 -0.8534 -0.4649 -2.5284 0.6594 1.6003 0.2241 0.0876 1.3143 -2.1595 1.3893 2.9118 0.6073 0.4394 -0.8955 -1.2193 -0.0591 -2.205 -1.5688 0.2541 -1.3218 -1.992 -3.29 -3.0507 0.8978 -0.1186 2.0379 -2.2515 -3.003 -2.2488 2.1911 1.8578 2.813 3.271 3.6798 0.1038 0.0516 1.6174 -1.5588 -2.1781 0.1956 1.5938 -0.3326 0.985 -0.5924 0.52 0.1135 -0.9058 -0.1404 1.6026 0.7747 0.4169 0.382 -1.2637 -0.6023 -1.6286 -0.1817 1.1242 -2.0365 -0.073 0.2452 0.177 -0.1783 -0.3356 1.5407 -0.7554 -0.7492 2.5281 1.842 1.2866 1.5873 -2.0557 -0.8895 -2.3358 -0.938 -2.2109 -0.8953 0.7976 2.049 1.3712 0.5008 -2.4766 -2.3107 -2.4498 0.497 0.3635 -0.3523 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 031E6DA600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 45.3528 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10291535 26 16845301492904143993 10835480 77 18262235633992850828 10906281 52 16878523344702590348 11089746 13 18411134741041475952 11315181 36 18342738541676678020 11405975 8 18260834838539895624 11796584 16 18410016546512047962 12166972 35 18041279975786506517 13583140 156 18129663144306467330 13590594 115 17313105224748977428 14251732 17 18342742884099487726 14848160 23 16272206388590215438 15183329 4 18259981548881732026 15537594 2 16298384652456828298 15716309 27 10592044665483024748 15788980 27 18342460365414036382 17093844 174 18113617923988377360 17349148 13 14979960302308236250 17834072 8 18040151821058477006 17844677 252 18189909775775031136 18222031 100 16558755629033343192 19377110 9 10735879431144498636 19433438 38 17346882264739540533 19489759 90 18060137634878116968 21315759 148 12757153442005975992 21756936 100 18409173182385616889 23198884 109 18334290976829222479 23402539 116 18343863303501745716 23536379 177 18413106148046444816 23559900 14 18271234032026055648 3459 83 18187923907493993962 4073 2 17968382351060393058 4169191 19 17750240386608417724 4214541 1 18260551151312129530 4325135 7 9727630613989666106 5104073 3 17895477033367604440 5283173 99 18060417980384450504 531348 171 18130506353428811471 559249 180 18412260614777860890 59755656 520 17967812752344798443 6328613 192 18114190765478796004 633830 44 16081370821167464466 6913067 236 15841550743727855832 7226269 152 18342179916687142208 9965369 4 18337105666498357616 9981440 41 18271814493094158535 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 431.05 15.49 2.25 1.44 18.98 0.06 -0.24 1.85 -2.2 -3.4 0.62 -1.15 -0.29 -1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 895.623 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 248.6 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 1 102 76 28 67 62 11 27 119 35 69 122 4 52 135 57 113 107 114 49 95 132 115 130 137 56 88 30 111 84 124 63 80 98 65 103 22 60 46 6 16 37 44 42 39 8 110 18 15 128 90 17 19 97 43 93 126 87 116 83 38 99 68 2 47 10 108 82 85 70 121 50 136 117 20 118 127 21 134 45 138 7 79 129 112 73 66 13 109 101 78 34 71 5 81 29 25 131 32 105 86 54 61 55 94 125 58 74 14 100 33 106 9 53 139 59 91 12 104 24 123 3 133 51 31 72 40 36 92 75 48 120 89 23 64 26 41 96 77 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.57 10 -0.15 11 -0.14 12 0.57 13 -0.15 14 -0.15 15 0.14 16 0.48 17 0.14 18 0.3 19 -0.04 2 -0.28 20 -0.15 21 -0.15 22 -0.01 24 0.36 3 -0.9 30 0.15 31 0.15 32 0.15 4 -0.66 44 0.15 45 0.15 46 0.15 5 0.41 6 -0.14 7 -0.14 8 0.33 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 5 2 19 20 21 22 rings 6 6 7 10 11 13 14 rings 22 1 1 0 0 0 0 0 1 1