55658615 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 16 8 8 8 8 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 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 1 1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 18 18 18 19 19 19 20 21 21 21 22 23 24 24 24 25 25 26 26 27 27 28 29 29 31 31 31 32 32 32 22 23 16 17 28 31 30 32 13 14 15 10 16 44 17 19 47 20 23 11 12 33 13 34 35 14 36 37 38 41 39 40 17 42 43 18 20 45 46 21 48 49 22 24 50 51 52 25 53 54 55 26 27 28 56 29 57 30 30 58 59 60 61 62 63 64 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 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 2.808 -2.1268 -4.0353 2.1021 4.5429 -2.78 -1.7599 -2.2498 1.3591 -3.0526 -3.0433 -3.4891 -2.2629 -2.6942 -2.0599 -1.4048 -2.9019 0.006 -2.84 1.0437 -3.6121 1.7255 2.2778 -2.7329 2.8593 2.1965 4.0841 2.7587 4.6461 3.9835 0.8557 5.7966 -3.7761 -4.0784 -2.6163 -3.3786 -4.5556 -1.1941 -3.1178 -1.6495 -2.3662 -1.0525 -1.9419 -1.0793 0.0348 0.2334 -1.31 -3.5096 -2.0251 -4.0643 -4.4315 1.6442 -3.3159 -1.8945 -2.331 1.2453 4.6631 5.6021 0.4639 0.9859 0.1184 6.0924 5.7119 6.5798 -3.0989 -5.1664 2.7019 2.7246 3.1578 0.1447 -2.8815 3.4538 -2.3708 -2.4591 -2.3097 -1.146 -1.0719 0.0532 1.3231 -4.2173 2.553 -4.3733 4.6983 -3.6843 4.5462 -4.2495 -1.959 4.0835 -0.6374 0.4216 -0.4199 1.6982 0.8568 1.9158 2.4179 3.2945 -3.2386 -2.2265 -3.202 -1.2066 -0.982 -1.2031 0.9515 -0.0134 -0.9909 1.3969 1.2893 -2.166 -3.9734 -5.4436 3.248 5.0697 5.4204 5.5099 3.8295 -5.2495 4.0478 4.7702 3.0816 0.2041 -1.2048 0.9512 3.3529 1.7277 2.0556 4.3456 3.0718 2.7047 -1.2217 0.5201 -1.7874 1.1552 -0.1021 -1.1247 0.7019 -0.5068 0.7914 0.2114 -1.3118 0.8653 -1.7653 0.3389 -1.6071 0.815 -1.3361 1.349 -0.068 0.503 1.237 -0.5543 -0.0537 2.3902 -0.0642 0.5563 -0.6952 0.546 -0.7058 -0.0851 1.7773 -0.7686 0.4798 -1.6686 -1.7853 1.9548 0.6621 -1.5504 0.803 0.6689 -2.8543 -1.1815 -2.6981 0.939 2.3698 1.4168 -0.1845 -0.8514 0.0498 1.4977 1.1056 -0.956 3.316 2.5442 2.2113 1.031 -1.1722 -1.2093 2.1907 2.6178 1.0548 -0.6858 -1.8378 -0.2802 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0351487700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.695 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.901 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18046341101451500140 10439779 11 18048009905903003818 10675989 125 17038088534462703388 11059048 146 18338240358077037972 11434127 23 18269836570497078604 12708847 88 17905896877679781521 12788726 201 18264752398580320679 13402501 40 17979077416058544778 151778 21 17830743053836904717 20764821 26 18119806902583474906 21796203 349 16960732887426627683 22113638 7 17474656265942651791 23536364 44 18197801924638094574 25019877 29 16622677047079382726 373842 8 15745569623057930401 50150288 127 17202229359511895985 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 618.99 9.32 8.72 1.69 3.75 1.85 0.03 -10.5 -1.71 -3.24 2.11 1.69 -0.32 -1.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1273.42 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 359.5 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 2 12 160 39 89 32 87 127 133 155 164 174 110 85 152 176 156 93 145 65 16 36 104 49 98 184 111 172 135 123 45 178 46 147 88 122 107 84 33 43 100 173 124 17 130 74 108 3 177 59 30 142 168 175 101 44 83 137 136 132 153 55 31 61 169 139 112 67 73 70 125 56 76 118 72 129 128 50 143 180 57 165 37 166 77 79 52 159 63 48 35 60 163 34 150 62 75 171 149 141 66 121 69 47 22 9 161 182 116 151 5 29 181 162 27 13 19 21 80 105 183 119 4 14 24 92 25 18 23 167 40 90 64 10 54 138 20 38 115 131 117 113 179 51 41 28 102 81 103 82 86 148 144 126 8 71 109 154 91 106 97 170 158 146 134 94 58 7 42 140 68 95 157 78 11 1 53 114 99 120 6 96 15 26 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.08 10 0.3 13 0.27 14 0.27 15 0.33 16 0.57 17 0.57 18 0.24 19 0.3 2 -0.57 20 0.05 22 -0.11 23 0.33 25 0.05 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.57 30 0.08 31 0.28 32 0.28 4 -0.36 44 0.37 47 0.37 5 -0.36 52 0.15 56 0.15 57 0.15 58 0.15 6 -0.81 7 -0.73 8 -0.73 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 1 8 donor 1 9 acceptor 5 1 9 20 22 23 rings 6 25 26 27 28 29 30 rings 6 6 10 11 12 13 14 rings 32 0 0 0 0 0 0 0 1 4