66388746 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 16 8 8 8 7 7 7 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 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 15 15 15 15 16 16 18 18 20 20 21 17 21 10 16 12 16 19 9 19 29 17 18 20 35 36 9 11 13 22 23 11 12 24 14 14 25 26 17 20 27 28 30 31 19 21 32 33 34 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 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 -4.4607 4.7689 4.9658 -0.2847 -0.3655 -2.9411 -5.8641 2.0028 0.9397 3.8393 2.8737 3.9518 2.1177 3.1047 -5.1441 5.4794 -4.1199 -2.2477 -0.8757 -4.8323 -2.9078 0.8954 1.1615 2.7989 1.437 3.1964 -6.1421 -5.1953 -0.9259 6.5338 5.4113 -3.8656 -4.7487 -2.5719 -5.9345 -5.5889 1.316 0.6874 -1.6993 2.5598 0.7659 0.2108 -3.2387 0.2193 0.9598 0.1856 0.914 -1.1773 -1.1732 -1.887 -0.8827 -0.5124 0.1358 1.2774 1.5951 -2.2511 1.995 0.6125 2.033 1.9877 -1.709 -2.9607 -0.5525 -0.9952 -0.0144 -0.3943 -0.6406 -2.6194 -2.1475 2.8577 -3.3661 -4.1416 -1.3588 -1.1871 -0.9177 -0.1271 1.3408 0.4165 -0.1778 1.1778 1.9185 -0.3291 0.3349 -0.1753 1.3349 0.6508 0.1579 -1.5558 -0.1605 -0.1217 0.3511 -0.4754 -1.0969 2.9573 1.9558 0.2003 1.9921 0.769 -0.1583 1.2489 1.672 -1.2808 -2.6422 -0.1121 -1.5634 -1.6551 0.8309 -0.5621 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F5030A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.1563 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.902 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 18197497531583925735 10319926 262 10591764319850987565 10498660 4 16443349711080784468 10692045 39 10519447206899181173 10928967 22 18059841888005462663 11128504 68 17313387798788226897 11543360 7 18040998393161196088 11796584 16 18270399382377821743 12596602 18 13182723849795161775 12616971 3 16443897250749602585 12670546 177 17822292340488615172 12892183 10 11311184652113596640 12969540 114 14851608760620440601 13103583 49 13254793525575891764 13402501 40 18201723976671238831 13690498 29 18260265270442687567 13911882 115 18197772417526397009 14251732 14 18334297599700616831 14251732 17 8718834175624992823 14251751 18 18339630170960715330 14251757 5 18261114114499216515 14251758 9 14908184110253830137 14251764 30 17846502542934467135 14528608 73 17603590711975208300 14576447 43 18408605829895498922 14950920 106 15697437870840384575 14951699 99 9655277243030136310 15475509 84 8430327792860961710 15537594 2 18334860502689116115 16991981 162 17097189655372992789 1813 80 16272204168024000384 193927 3 17489590034866320288 20621476 21 17632024074000686990 20693207 138 18341038692690031953 20871999 31 18113337509678665193 21054139 6 18186799171707820298 21315763 191 18201729409577384753 21401589 2 8502383273763897711 21403212 168 12823025162462130261 21713013 43 18410288090806588101 2215653 11 18271229557429658333 22393880 68 18261106331701373820 22765269 38 12973601170498085015 22950370 63 18343025492974016145 23016692 55 18411983585540239847 23379529 103 18271529706254518726 23402655 69 17750519468797382316 235170 7 17168133516850897575 23559900 14 18339911658717059873 2838139 119 16225770696913701692 312425 83 17024578993758291271 328317 168 15574722373952996160 341906 21 9295002513833565803 3737641 26 15481843259837696604 439807 62 18335138687663128147 465052 167 17703795846327796207 58807428 26 12967139328230729789 7918774 8 17561091297258047086 8217 86 18411704330560740527 8863177 126 17917146221017258047 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 403.47 13.81 2.63 1.45 3.08 1.27 0.14 8.36 -6.39 3.63 -0.33 -1.17 -0.24 0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 855.252 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 229.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 100 107 79 105 65 13 21 10 38 71 95 64 118 89 9 102 42 62 68 98 12 59 15 46 33 48 120 5 82 16 14 85 73 114 76 92 60 88 106 66 19 67 2 96 47 7 81 41 117 34 22 91 24 77 101 26 45 51 112 84 70 11 53 119 27 61 97 74 116 80 30 25 50 78 104 56 43 54 6 29 8 44 55 83 113 32 108 4 115 49 3 35 109 37 23 58 28 52 18 69 87 72 63 20 31 90 111 36 94 75 57 103 93 86 40 39 110 99 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.08 10 0.08 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 0.18 16 0.56 17 0.2 18 0.14 19 0.72 2 -0.36 20 0.27 21 -0.11 24 0.15 25 0.15 26 0.15 29 0.37 3 -0.36 34 0.15 35 0.36 36 0.36 4 -0.57 5 -0.73 6 -0.57 7 -0.99 8 -0.14 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 cation 1 7 donor 5 1 6 17 18 21 rings 5 2 3 10 12 16 rings 6 8 10 11 12 13 14 rings 21 0 0 0 0 0 0 0 1 4