26175690 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 8 8 8 8 7 7 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 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 13 12 29 12 14 30 14 11 13 24 10 25 26 8 9 15 16 10 17 18 11 19 20 12 21 22 23 14 27 28 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 1 10 6 12 8 21 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 -4.0639 -4.3414 5.9938 5.1018 2.5845 -3.9377 -1.207 -2.336 0.1858 -3.7488 1.2662 -4.0749 3.6214 4.9562 -1.2288 -1.3772 -2.1711 -2.2686 0.2233 0.3691 -4.4839 1.2232 1.0693 2.6069 -3.7396 -4.9153 3.6353 3.4763 -4.2854 6.8577 -1.1953 -1.4187 -0.7637 0.606 0.2132 1.1513 0.3594 1.0974 0.663 0.7578 -0.0807 -0.7173 -0.5087 -0.1638 0.6261 -0.7223 2.1794 0.8598 0.3731 1.7438 1.3017 0.2259 -1.159 -0.0516 2.1457 1.0276 -0.2084 -1.591 -2.1503 -0.5139 1.4533 -0.7848 -0.6035 0.9745 0.1567 -1.3225 -0.1655 0.5665 0.3926 0.0746 -0.3925 0.1845 -0.5671 0.0333 -1.2291 -0.1071 0.4815 1.636 1.4502 0.3465 0.6795 -1.4445 -0.3478 1.1415 -1.4267 -1.584 -1.6201 -0.4845 1.4868 -0.2115 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 018F68CA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 5.8103 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.864 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10680689 15 18411139125865396953 10912923 1 16732985314911794104 11287383 113 18201999949984065096 12091667 2 17385730171038923900 13237642 15 18131630101809837208 14123238 8 18273215300782240476 1420 363 18202569471116090918 14251718 22 18113904879332794804 17834072 33 18335707173839508524 17844677 252 17989212538212911688 19489759 90 17822007596999555184 200 152 15719392841017500524 220451 1 17894636916004527946 22485316 2 18334573503846021864 23402539 116 17313101934460409004 23402655 69 14851594471259049983 23557571 272 18335704871215175509 42788 4 17775283846398705872 49783359 22 18130787862728200654 57483677 66 18411981334819419918 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 254.67 13.77 1.17 1 13.25 0.13 -0.05 2.97 0.06 -1.19 0 -0.81 0.03 0.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 479.984 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 156.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 54 41 65 106 6 28 83 34 68 93 42 62 31 48 75 81 16 27 66 12 96 46 13 67 100 59 76 90 111 103 74 17 97 23 39 99 24 33 102 85 32 30 7 69 26 22 25 61 2 53 88 43 55 19 4 91 35 52 89 92 73 38 87 21 9 18 44 11 109 98 63 14 64 78 86 79 71 107 70 3 72 10 51 50 82 45 40 20 95 5 77 104 110 49 36 58 29 84 105 8 37 80 56 108 15 94 60 57 101 47 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.65 10 0.33 11 0.27 12 0.66 13 0.33 14 0.66 2 -0.57 24 0.36 25 0.36 26 0.36 29 0.5 3 -0.65 30 0.5 4 -0.57 5 -0.9 6 -0.99 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 3 1 2 12 anion 3 3 4 14 anion 14 1 1 0 0 0 0 0 1 1