60258536 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 16 8 8 8 7 7 7 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 4 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 18 18 19 19 19 20 20 21 21 22 23 23 24 25 25 26 26 26 27 2 3 5 8 17 9 28 17 20 38 24 27 12 13 11 16 14 15 17 18 19 14 29 15 30 31 32 21 33 22 34 35 36 37 23 24 22 39 40 25 26 41 27 42 43 44 45 46 2 2 1 1 2 1 1 1 1 1 2 1 2 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 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 41 42 43 44 45 46 -3.633 -3.6073 -4.378 2.3681 -4.1884 2.8855 6.2326 -1.9803 -4.0051 0.6597 -3.1252 -0.9566 -1.684 0.3633 -0.3642 -4.7221 2.0355 -2.9622 -2.3463 4.254 -4.5592 -3.6794 4.9623 4.929 6.3051 4.3081 6.8883 -4.0738 -1.1642 -2.4635 1.1281 -0.1565 -5.426 -2.2813 -1.7593 -3.0208 -1.6401 2.4792 -5.1204 -3.5533 4.4882 6.8914 3.9287 3.4844 5.0101 7.9329 1.9308 3.0496 2.0733 0.3836 0.5378 0.3069 -0.5854 1.5178 -0.7481 0.8524 -1.6839 1.84 0.8628 1.5073 0.5301 -1.0548 0.5048 -2.9262 -1.381 -0.0593 -2.2973 -3.233 -0.2487 -0.2382 -0.6062 -0.0741 -0.7609 0.5563 2.3502 0.603 1.813 0.0153 -0.3475 -3.6672 -0.4673 -1.276 -2.184 0.3767 -2.5377 -4.2007 -0.1146 -0.7628 0.9471 -0.7856 -0.2496 -1.039 0.2638 1.1986 -0.9812 -2.2348 1.1122 0.0528 -1.2322 -0.1184 0.4948 -0.7271 1.0384 0.7727 -1.3138 0.4682 -1.6181 -0.6617 -1.0445 0.4257 2.2771 0.0535 -1.2746 -0.7307 1.235 -1.1432 1.1842 2.5664 -0.063 2.1334 1.7091 -2.0242 1.1759 -2.5526 -1.091 0.8361 2.1673 3.1332 2.5161 0.9798 -2.1728 -1.2075 -2.1211 2.0831 2.6784 2.6867 3.3892 -0.157 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039778E800000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 78.5419 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11045977 3 18131345306702399240 11135926 11 16008751282646875650 11545043 162 18059855060922548160 12523318 42 18273213114443524363 12596602 18 18409164416468427544 12633257 1 18058188257182194777 13583140 156 17561080285241448582 13782708 43 17846225432435976262 14251740 79 18040147444544909059 14840074 17 16950286174195899458 14844126 61 18412267250929432571 14950920 106 16702308978998926170 15183329 4 16153698834551453642 15188451 53 18411409640064566958 15250474 111 17676480645158706482 15348495 7 17988921180621694776 15352257 5 18341337695945755558 15484559 13 14140256369973415382 15799311 1 18114472158661112970 16993438 75 15552778226517564760 17349148 13 18041000652429784878 17844677 252 18272934938387078736 17857418 61 17894625968222599918 17913733 40 16415483735973903238 18927931 339 18411145748657579343 20511986 3 17748818614498056584 20554085 129 18125148343774349289 21033648 29 17203031994715900248 22061861 79 14201393868364938634 2303208 19 17489597744923175068 23198884 109 10881393236217275643 23402539 116 16950286178448915644 23516275 137 17753634351063874490 23559900 14 18264483065339629297 249057 3 18186518783300138485 3383291 50 18412831309275073059 3459 110 16773506802045843422 397830 11 18201144560271647072 4015057 19 16009325291740651212 4073 2 18130508544362843892 4098825 35 15646765704826585711 484985 159 18337660993201976791 508706 21 18410866463935465246 5364581 5 18058724831520600688 559249 180 18113615656066355117 57816373 69 18045484341211712106 5924683 9 18412823607775549879 602551 16 18412828010196305458 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 526.95 15.2 2.8 1.94 23.36 0.61 -0.42 6.1 -0.86 -6.06 -0.18 0.94 0.2 -0.79 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1126.727 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 105 84 7 93 52 21 76 61 35 2 92 32 102 36 39 97 54 103 65 6 104 106 13 66 47 55 9 62 50 25 38 109 43 73 56 98 34 40 79 33 57 28 81 89 86 53 110 68 108 88 5 85 31 10 22 70 49 82 67 20 4 1 95 101 48 90 107 94 44 96 71 59 69 11 63 37 29 23 99 72 45 64 78 30 75 58 80 51 8 42 83 16 60 14 74 18 15 19 26 111 87 12 24 41 77 17 91 46 27 100 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 1.45 10 0.09 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.54 18 -0.15 19 0.14 2 -0.65 20 0.12 21 -0.15 22 -0.15 23 -0.14 24 0.16 25 -0.15 26 0.14 27 0.16 28 0.42 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 46 0.15 5 -0.76 6 -0.55 7 -0.62 8 -0.01 9 0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 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 donor 1 6 donor 1 7 acceptor 6 7 20 23 24 25 27 rings 6 8 10 12 13 14 15 rings 6 9 11 16 18 21 22 rings 27 0 0 0 0 0 0 0 1 2