11949196 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 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 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 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 30 30 31 32 33 33 34 10 11 15 17 28 32 34 6 7 8 10 7 8 9 12 9 11 35 36 37 38 39 13 40 14 41 42 43 16 17 18 19 20 21 22 44 45 23 46 47 24 48 25 49 26 50 27 51 30 32 28 52 29 53 29 54 31 55 31 56 57 58 33 59 60 61 34 62 63 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 6 4 9 11 35 1 1 9 5 6 13 40 3 1 10 1 4 14 41 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 -2.2461 5.6722 -4.6562 0.0004 1.9105 -0.091 0.8594 1.3307 1.2962 -1.4253 -1.3495 3.3825 2.0371 -1.7214 -3.3819 3.8429 4.3517 2.9562 1.8121 -1.4826 -2.2373 -4.2172 5.1938 3.6495 2.5055 -1.7596 -2.5142 6.06 3.4242 -5.2726 -2.2754 -3.9448 -6.0279 -5.682 -0.3252 0.5277 1.0776 1.5956 1.4525 1.2235 -1.5848 -1.1538 -1.729 -4.0163 -3.0557 3.1435 4.0825 3.1406 1.1392 -1.0788 -2.4223 5.5573 4.365 2.3353 -1.5726 -2.9117 7.1233 3.9652 -5.5182 -2.4898 -3.138 -6.8605 -6.2394 -0.1268 -0.8654 3.6479 -0.8506 -0.1902 0.4103 -0.4609 -1.5294 1.0121 -1.2816 1.0461 -0.0634 1.2887 -2.4922 0.138 0.9233 -0.9233 2.3368 0.4994 -3.7634 -2.3536 1.2827 1.0148 2.5956 0.7582 -4.8956 -3.4858 0.1046 1.8064 1.0592 -4.757 2.5736 2.1393 3.4021 0.1529 0.4031 -1.2774 -2.4553 -1.7261 1.9119 -1.486 1.5061 1.8067 -0.756 0.3443 1.6256 -1.7115 2.9613 -0.3462 -3.8843 -1.3858 1.7743 3.4116 0.1408 -5.8852 -3.3782 0.1336 2.0071 0.0574 -5.6386 2.8054 1.9972 4.2777 -0.4729 -0.9491 -0.8401 -0.6735 -0.8235 0.2005 -1.9368 -0.2076 -0.0721 -0.9322 -0.3648 -1.1905 1.1919 -0.1129 -1.3463 -2.0752 -0.6653 1.2469 2.32 -0.6352 1.1757 -0.8501 -2.3917 2.4292 3.5023 0.1309 1.9418 -1.8072 3.557 0.0159 1.4194 -1.2493 0.4591 0.0056 1.2356 -2.5216 -2.6369 -0.736 0.8563 -0.6958 -1.9989 -1.3408 0.3247 -1.4108 -2.3753 -2.5217 0.0315 0.3769 2.362 -1.6369 1.6324 -3.0742 2.4716 4.3797 -0.2755 2.9468 -2.0213 4.4771 0.3559 2.0164 -1.9367 1.1384 0.3219 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B6548C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 136.9343 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.935 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17977065224207092377 10165383 225 18337682906056243717 11049842 53 18188765046578958734 11578080 2 18200593734726370580 12160290 23 18043793481006092687 12166972 35 13829840284382723321 12549972 3 18130504240389148674 12758862 11 18342466924594404652 13540713 4 17988080135857055144 14068700 675 12823007574033035396 14347329 18 18335707130515379893 14790565 3 18262527965992732781 15200665 1 18263088863400179195 15297060 5 18266192642775536517 15324884 4 17916585504467630876 15775530 1 18056475286337216222 15842332 3 17096348687574547474 15927050 60 18335708187368388247 17980427 26 17912611688982168069 19053607 189 17755285783322867477 19304144 158 18125732429457071948 20505436 4 17313394408885378620 21033648 29 18411413995320141201 21223535 225 16844451501739295865 22182313 1 17914614097383137844 23559900 14 18341893039289990836 244849 19 18059292192410189538 376196 1 17916847063844630717 4015057 19 17131830979953951968 4058900 60 18119823408654470429 508180 173 16916230953167172321 508706 21 18269829981536599959 6009941 240 18412269424472930838 6086070 43 17561082493013186862 613672 6 17545310247610567527 6523845 18 18341338803899169921 6679774 75 17896308113402448659 9658208 31 18412823599101089379 9981440 41 17701229629291435355 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 684.76 11.99 5.08 2.82 0.54 5.37 2.41 -10.11 -3.79 8.82 1.95 -4.63 -1.16 3.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1545.798 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 360.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 9 11 6 17 3 10 8 13 7 14 2 16 5 15 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.81 10 0.41 11 0.27 12 -0.11 13 -0.14 14 -0.14 15 0.41 16 -0.15 17 0.16 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.16 29 -0.15 3 -0.62 30 -0.15 31 -0.15 32 0.16 33 -0.15 34 0.16 46 0.15 47 0.15 48 0.15 49 0.15 5 0.11 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 60 0.15 61 0.15 62 0.15 63 0.15 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 cation 1 2 acceptor 1 3 acceptor 5 1 4 6 10 11 rings 6 13 18 19 24 25 29 rings 6 14 20 21 26 27 31 rings 6 2 12 16 17 23 28 rings 6 3 22 30 32 33 34 rings 6 4 5 6 7 8 9 rings 34 3 2 1 0 0 0 0 1 1