5490139 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 8 8 8 8 8 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 2 2 3 3 4 5 5 6 6 6 7 7 7 8 9 9 10 10 10 11 12 12 12 13 13 13 15 16 17 18 18 19 20 20 21 21 22 22 23 23 24 24 6 8 15 19 14 36 17 25 41 9 12 13 8 11 14 16 11 26 14 15 17 27 28 29 30 31 32 33 16 34 18 19 20 35 21 22 23 37 24 38 25 39 25 40 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 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 -4.3538 0.2265 -1.1046 1.3501 7.5572 -5.4541 -2.7532 -3.0731 -5.0797 -0.3982 -3.8161 -6.2595 -6.3031 -1.4094 -0.7224 -2.059 1.022 2.0197 1.5462 3.4685 4.1817 4.1343 5.5548 5.5073 6.2176 -5.882 -3.5917 -7.1644 -6.5557 -5.6546 -7.2102 -5.7299 -6.6 -2.3117 2.1763 -0.1532 3.6792 3.5947 6.0967 6.0181 7.8854 -1.0975 -2.175 2.4668 1.7464 0.4491 -0.1629 0.7386 -0.6212 1.3003 0.1695 1.7292 -0.4685 -0.4761 1.1353 -1.1851 -1.583 0.5674 -0.5376 -1.7927 -0.2788 -0.172 -0.1401 0.0726 0.1045 0.2108 2.0342 2.7887 0.145 -1.5236 -0.2933 0.1369 -0.3063 -1.5314 -2.6407 -2.6735 2.6091 -0.2765 -0.2196 0.1534 0.2114 0.4921 0.0121 -0.029 -0.024 -0.0806 0.0638 0.0291 -0.0057 0 0.0179 -0.0267 0.0014 1.2976 -1.2089 -0.0195 -0.0211 -0.0082 -0.0446 -0.0316 -0.0239 -0.0069 -1.2026 1.2127 -1.1787 1.2365 0.0409 0.0244 -0.0058 1.3678 1.3275 2.1956 -1.2512 -2.1284 -1.2221 -0.0043 -0.0097 0.0863 -2.1613 2.1534 -2.1172 2.1896 -0.8509 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053C5DB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.0093 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.804 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18337664309153781280 10411042 1 17978510068486386895 10670039 82 18263094232182951172 10906281 52 18262535731087556771 10968037 39 18410573994205603031 11315181 36 17967818266475969249 11488393 25 17415577414507399078 11578080 2 13828753928714665737 11646440 116 18202009836460886193 11963148 33 18334571373627984195 12011746 2 18411980264892307567 12236239 1 17749107777624235728 12390115 104 18058459707473550241 12403259 415 18273205404924825064 12516196 113 17846497040933602889 12596602 18 17022621974634859496 12730499 353 17704075075717450390 12788726 201 18262233326877936905 12838862 33 18338498790881129581 12916748 109 18413110541924589224 13140716 1 18265894850710997019 13402501 40 18272649056652434264 13533116 47 18201438022418152034 13862211 1 18410288116808415999 13914758 101 15791720863318218909 14251764 18 18260827099325306730 14790565 3 18409456902960777572 14849402 71 17916868052838792864 15131766 46 16010739354077942270 15183329 4 18408601469886436860 15196674 1 18338517417937962455 1601671 61 18409448064128494220 18608769 82 18339084894935009867 18681886 176 18341606057458272881 21033648 29 17203313486429212648 21267235 1 18411425038018058551 21279426 13 18196937677636812430 23198884 109 16200435762750205603 23402539 116 18342170089748721127 23536379 177 15719388430207348327 23559900 14 18341326815901875657 23569914 152 16405067791440575981 23569917 315 18261397719764479802 23569943 247 17629777677198624022 24771293 8 18201150057445177072 3004659 81 18261116287963372756 3178227 256 18335153007120334739 335352 9 18410572924363133719 34797466 226 17917720127854205868 350125 39 18408886247799097373 3545911 37 18272090491412190026 4325135 7 18260547818301353039 4340502 62 16443066097373735146 5104073 3 18265900146906846451 53794403 172 18267865176213506160 5486654 2 18410856568240592022 59682541 35 18409735101462543211 59755656 215 18413107247157587942 59755656 520 14261345856255538941 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 16.86 1.71 0.98 7.25 0.17 0.03 1.08 0.36 -1.26 -0.02 0.37 -0.07 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1089.812 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 256.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.36 10 0.09 11 -0.18 14 0.08 15 0.08 16 -0.15 17 0.47 18 -0.01 19 -0.07 2 -0.16 20 0.03 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.15 27 0.15 3 -0.53 34 0.15 35 0.15 36 0.45 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.45 5 -0.53 6 0.42 7 0.03 8 0.08 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 3 6 12 13 hydrophobe 6 1 6 7 8 9 11 rings 6 2 10 15 17 18 19 rings 6 20 21 22 23 24 25 rings 6 7 8 10 14 15 16 rings 25 0 0 0 0 0 0 0 1 10