441777 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 7 8 9 9 10 10 11 12 13 14 14 15 16 16 17 18 18 19 20 20 22 22 22 23 23 23 8 9 11 30 15 22 13 31 19 23 21 35 8 12 13 14 10 11 16 18 12 24 17 15 25 17 19 26 27 20 28 21 21 29 32 33 34 36 37 38 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 2 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 0.5076 -0.8318 4.9925 4.2451 -4.6709 -5.8156 2.3618 1.8811 -0.3198 -1.7679 0.0991 1.4093 3.7329 2.764 4.1304 -2.5476 4.6141 -2.3334 -3.9109 -3.6966 -4.4853 4.4302 -4.7884 1.7529 2.3203 -2.1013 5.6805 -1.7261 -4.1312 -1.7152 3.5763 3.7551 3.9505 5.2577 -6.0344 -5.2467 -3.8067 -5.4299 -0.5125 2.9129 -2.1915 2.4403 -0.649 -0.4989 1.0113 -0.2688 0.4884 0.2275 1.8998 2.1126 1.2091 -1.3441 -1.1433 -0.0914 0.1315 0.3043 -0.337 0.0588 -0.2618 -3.4675 -2.0307 3.1261 -2.3068 -0.1499 0.2855 0.553 0.1207 2.5528 2.9939 -3.8076 -3.4731 -4.1832 -0.4028 -2.5885 -2.452 -2.1171 0.3101 -0.089 0.1406 -0.6455 -1.662 0.8666 -0.1724 0.1218 0.1928 0.3666 -0.0802 -0.2578 -0.3603 0.227 0.0385 -0.7394 -0.2554 1.6343 -0.5755 1.7984 0.6935 0.4428 -1.9956 -0.4254 0.4557 -1.729 -0.4017 2.5005 2.7925 0.0823 -1.0773 -0.3498 1.4274 0.4865 1.8094 -1.1728 -2.2346 -2.8768 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006BDB100000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 92.9303 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.626 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 15140946366899251839 10622 236 17986649623864295463 10912923 1 17989491843929950667 11089746 13 12035740825223793838 12107183 9 17980775834889511249 12236239 1 18059864986687070649 12596602 18 17274820294203836642 12616971 3 18343024376245595755 12633257 1 16774083964182859777 12839892 36 17346596348535044431 13134695 92 18409733997076198989 13140716 1 18050573142822969880 13533116 47 18412830191612210050 13540713 5 18191606155161877452 13544653 18 18334018271996499228 13760787 5 18410294726562598557 13782708 43 17168721833403214331 13911987 19 17972048204020989548 13955234 65 18410575128399060784 14386348 63 17603591863021168825 14576447 43 18199742716482784743 15188451 53 16844994785052734207 15196674 1 18335707104661381504 15250474 111 18202274836059697975 15342816 4 18202288030388518220 15537594 2 18341620334066818854 15788980 27 18410854352348430901 17349148 13 18131354124185861607 17357779 13 18040148526628995101 17492 89 18265052423558258242 17857418 61 18201433670824607126 1813 80 18340504269587598396 18186145 218 17022906735256412905 18222031 100 18340759365202282770 18681886 176 16414924174881812680 200 152 18410575080626763081 20028762 73 18272643520519581774 20281475 54 18272929423010344784 20645477 70 18186522111677661698 21033648 29 17604139424270545621 21065201 7 15791734126161391849 21267235 1 18337402560719027010 21728266 224 17418368113010820631 221490 88 18261397685677982056 22224240 67 18270951471530421000 22393880 68 17240761778814192427 23175994 123 17822300093368957453 23402539 116 18410013195809270531 23557571 272 15051194319271898001 23559900 14 16805321076801407138 23569914 152 17251984300999849647 25147074 1 18267322958008823536 2871803 45 17968098590675582584 312423 11 18263939756355671888 314194 84 18412545435275411530 345986 75 18130227043495173344 34797466 226 16226341394444831831 46194498 28 16878797148123639037 5104073 3 18267300929311103464 5281201 14 17458349640892765284 573450 72 17561368370246505627 602551 16 15841268250310977621 7064713 232 17275103890525535431 7164475 11 18336827494557947060 7970288 3 18337108943480426618 9709674 26 18260553286190496008 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 438.11 12.29 2.7 1.29 3.64 0.56 -0.05 6.97 -1.07 -3.86 -0.39 2.36 0.4 -1.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 963.247 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 235.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 3 5 1 4 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.87 10 0.09 11 0.09 12 -0.18 13 0.08 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.53 20 -0.15 21 0.08 22 0.28 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.45 31 0.45 35 0.45 4 -0.53 5 -0.36 6 -0.53 7 0.03 8 0.92 9 0.85 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 donor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 6 1 7 8 9 11 12 rings 6 10 16 18 19 20 21 rings 6 7 8 13 14 15 17 rings 23 0 0 0 0 0 0 0 1 61