650772 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 8 8 8 8 8 8 8 7 7 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 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 11 13 13 13 14 15 17 18 19 19 20 20 21 21 21 22 22 23 23 24 25 26 26 26 16 21 12 17 24 18 25 14 15 16 10 12 14 11 12 15 11 13 16 27 28 29 17 18 19 20 22 30 23 31 26 32 33 24 34 25 35 36 37 38 39 40 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 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 -2.9398 1.3556 3.044 -0.5747 2.6857 -2.7011 -3.2137 1.0673 -0.8022 -0.0845 -1.1695 0.6465 -0.0241 2.3872 -1.6938 -2.5497 3.4181 -1.3094 4.7493 -1.563 -4.2807 5.2377 -0.939 4.162 -0.3514 -4.5568 -1.0144 0.6074 0.3734 5.3075 -2.1242 -4.9799 -4.3989 6.2473 -0.9193 4.0331 0.2301 -5.5758 -3.8528 -4.4242 1.5649 -1.1938 -0.0328 -2.5793 2.738 -1.1085 1.9806 1.1518 -0.1802 1.9385 1.1496 -0.2226 3.4116 1.6619 -1.2427 1.614 0.7996 -2.5553 0.6685 -3.819 1.9935 -0.3192 -4.6932 -0.7142 -3.8905 1.8789 3.8326 3.647 3.9233 1.2096 -4.0885 1.3602 3.0348 -0.6962 -5.7731 -1.431 -4.0866 2.1992 2.4928 0.8457 -0.942 0.8768 -1.1326 -0.7971 0.9684 1.5639 1.3189 0.4355 0.6018 0.3595 0.4555 0.6504 0.1325 0.449 0.8674 0.3586 -0.1334 0.3389 0.1523 0.7958 -1.2011 -0.736 -0.1257 -1.4966 -1.0757 -2.6851 -0.0687 -0.7304 1.0144 0.9029 1.6791 -0.6437 -0.8812 -0.812 -0.1006 -2.2943 -1.9646 -2.9193 -3.2565 -3.0229 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009EE1400000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.4523 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.681 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 18040714719308851973 10693767 8 17915159240323250367 107951 10 17604159137801163115 116883 192 18052822730216378698 12969540 114 18335695001580574749 13140716 1 18194416484595097843 13149001 5 18340193202297163773 13257819 37 18260833683162285199 13911987 19 18335139739624148101 14790565 3 18124335821355123648 15927050 60 16757201766809296788 16752209 62 18335410313841654675 1813 80 17470172917112845579 19141452 34 18128273365540279850 19591789 44 18339656584782686891 20028762 73 18130237033958582571 20511986 3 17967810540773815552 20602899 9 18343863312297006105 20775438 99 17554005061060534759 21344244 181 18272643572021506239 22182313 1 18339077206500379960 22907989 373 18188780585939103597 23114952 82 17539397740038354165 23559900 14 18341903979030739756 238 59 18268982090773640631 2748010 2 18410018740580635169 3084891 72 18339642218259473904 3298306 158 18337110042806658383 340366 18 18187659011091059116 4015057 19 17703783747864340192 4409770 3 18409173228828695615 44802255 64 17604160233455582526 5104073 3 10087374279280615604 58779409 8 18335132120409654191 81228 2 17975136749003792641 9709674 26 18200032983695594696 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 484.02 7.96 5.21 1.51 5.87 6.24 0.76 -4.95 4.06 -3.99 0.2 -1.38 -0.36 1.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1053.703 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 5 121 130 187 52 160 155 45 148 197 57 195 110 83 120 147 182 102 178 94 53 112 191 156 126 162 26 76 108 105 12 179 25 180 31 202 190 87 66 193 132 175 125 137 152 109 164 176 42 199 39 171 63 81 79 129 188 99 128 59 140 142 13 78 50 70 55 98 64 150 49 158 115 186 111 141 194 90 74 30 198 127 48 167 200 118 44 183 201 117 149 153 122 77 184 151 28 72 56 9 136 92 172 93 154 75 6 196 204 20 104 203 134 37 73 181 88 100 17 34 177 113 24 23 51 103 15 169 10 145 163 36 62 133 106 170 61 68 91 8 157 38 192 22 159 1 80 144 43 101 11 54 85 174 116 138 131 47 107 161 33 173 96 69 123 185 67 29 97 4 46 139 84 135 16 58 60 19 71 166 168 2 35 14 65 40 119 3 32 86 124 89 82 146 18 165 189 7 21 143 95 41 114 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.43 10 -0.03 11 0.12 12 0.69 13 0.14 14 0.71 15 0.71 16 0.71 17 0.05 18 0.05 19 -0.15 2 -0.57 20 -0.15 21 0.28 22 -0.15 23 -0.15 24 -0.01 25 -0.01 3 -0.28 30 0.15 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.28 5 -0.57 6 -0.57 7 -0.57 8 -0.23 9 -0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 3 17 19 22 24 rings 5 4 18 20 23 25 rings 5 8 9 10 11 12 rings 26 0 0 0 0 0 0 0 1 1