5445747 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 8 8 8 8 7 7 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 13 13 14 14 15 16 16 17 17 17 19 20 20 21 21 22 22 23 23 24 24 25 25 25 26 26 27 28 9 25 19 28 12 18 7 12 31 11 18 35 8 29 30 9 10 13 14 32 12 16 15 33 15 34 37 19 36 18 20 21 22 23 38 24 39 26 40 27 41 27 42 44 45 46 28 43 47 48 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 11 6 12 16 36 19 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 2.7805 1.7195 0.2025 -2.341 0.3512 -2.2849 1.1949 2.6525 3.3741 3.2685 -0.9318 -0.0796 4.7276 4.6219 5.3515 -0.2995 -4.385 -2.9083 1.1162 -5.0111 -5.0815 2.0197 -6.3972 -6.4674 3.601 3.2836 -7.1252 3.0474 0.916 0.9711 0.0846 2.7105 5.3571 5.1075 -2.8198 -0.879 6.4051 -4.4585 -4.6162 1.8127 -6.9095 -7.0361 4.2464 3.973 4.4068 2.9666 -8.2045 3.6827 1.1222 -2.8275 0.1832 1.2969 0.9004 -0.8925 2.0453 1.7092 1.2638 1.8505 -1.0804 0.0542 0.9561 1.5429 1.0957 -2.217 0.3145 0.2909 -2.3986 1.5241 -0.8741 -2.1821 1.5464 -0.8517 0.6594 -2.5015 0.3585 -2.8887 2.8198 2.4571 0.7096 2.1953 0.6024 1.6502 -1.668 -3.0624 0.8552 2.4571 -1.8317 -1.8365 2.4885 -1.7752 -2.4529 -0.354 1.3659 0.6056 0.376 -3.2167 1.8289 0.7593 1.5794 0.6165 -0.6176 -0.1652 -0.3616 -0.4916 0.6107 -1.7307 -0.0962 0.3899 0.4723 -1.8688 -0.7674 -0.4411 0.0319 0.1975 -0.3706 -0.1847 0.0997 -1.3725 -0.3404 -0.0562 2.8995 -0.8216 -0.2763 0.4768 -1.0857 0.6293 -1.5794 -2.597 1.2814 -2.8344 -0.5442 -0.8035 -0.8766 -0.2428 0.3078 -2.3757 -0.5125 0.0026 -1.3092 2.7141 3.1258 3.7904 -0.3958 1.2865 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005318730000005E Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.933 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.679 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18342464780741559720 11408170 132 18340760431198574877 11963148 33 18265046019926193387 12236239 1 17968373541338968801 12422481 6 18121748726492110634 12592029 89 18336270123476314658 131258 43 16986893229117959382 13533116 47 18130505241290445611 13617811 41 18411698807613132261 14931854 50 18059032626457379500 15961568 22 17821732736679130957 1601671 61 18335420192255970236 17492 54 18118432617146238230 17844677 252 18337676292128081409 18681886 176 18337392772141049408 20554085 129 18059567040679747616 20612939 158 18338804416511504871 20691752 17 17677912135856215448 22149856 69 18342189860759759499 22393880 68 17703505601260177319 23559900 14 18339359661109468043 25147074 1 18058744481312029569 27425 322 16951703582798198700 3298306 158 18341053016152606759 338550 245 18337391642321486230 3411729 13 18334576845520690174 376196 1 16196179720642479656 4073 2 18113627798413947259 4093350 32 17703518701332546479 42630746 31 18411138021758193183 4340502 62 18201716271092980591 474 4 18333735731751874022 5104073 3 18339931420673394523 513532 50 17346596374742223294 57527295 17 16914293640155690500 59755656 215 18412829087979714101 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 542.79 14.63 3.02 1.55 25.72 2.14 0.76 -5.69 -1.65 -3.15 -0.61 -2.82 -0.51 -0.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1178.793 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 295.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 94 45 120 34 57 32 81 72 80 9 117 20 109 64 68 129 59 27 85 75 101 126 118 21 30 52 65 83 22 44 62 110 40 115 31 77 69 98 87 114 16 138 3 46 25 50 42 136 67 132 19 99 78 66 112 130 14 2 135 88 108 15 28 137 70 73 111 63 79 29 123 58 97 23 107 33 122 84 121 24 74 47 43 105 6 93 89 133 104 26 128 38 106 1 53 86 18 113 82 100 41 36 116 37 76 125 4 127 56 131 39 60 102 139 103 8 35 124 134 11 92 71 51 119 90 54 17 10 95 96 61 12 91 48 13 7 55 5 49 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.36 10 -0.15 11 0.12 12 0.62 13 -0.15 14 -0.15 15 -0.15 16 -0.11 17 0.09 18 0.54 19 0.09 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 -0.15 27 -0.15 28 -0.01 3 -0.57 31 0.37 32 0.15 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 5 -0.73 6 -0.54 7 0.44 8 -0.14 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 2 19 22 26 28 rings 6 17 20 21 23 24 27 rings 6 8 9 10 13 14 15 rings 28 0 0 0 1 1 0 0 1 4