69345523 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 9 8 8 7 7 7 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 2 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 11 11 12 12 13 13 15 15 15 16 17 18 18 19 19 20 21 22 22 23 23 24 25 24 10 14 10 13 29 17 20 14 40 41 8 9 10 26 14 27 28 11 12 18 30 19 31 16 20 16 17 22 32 23 21 33 21 34 35 36 24 37 25 38 25 39 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 7 8 10 9 26 2 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 6.7668 -1.3975 -2.4509 -0.2647 2.72 -4.3958 -2.6958 -3.7003 -3.2701 -1.3952 -2.9001 -4.167 1.0708 -3.421 3.4147 2.0774 3.6948 -3.4271 -4.6941 1.4425 -4.3241 4.4569 5.0234 5.7766 6.0598 -2.4649 -3.7379 -4.7107 -0.4297 -2.2027 -4.4614 1.8261 -3.1388 -5.3891 0.7516 -4.7336 4.2465 5.2718 7.0867 -5.1932 -4.3429 0.9384 -1.0506 -3.1013 -0.2234 -0.6837 -3.8246 -0.4488 -1.5567 0.9454 -0.6112 1.9808 1.1887 -0.2325 -2.8865 0.1625 0.1799 -0.2828 3.2595 2.4672 -0.6515 3.5027 0.5735 -0.2999 0.5461 0.1087 -0.5596 -1.7376 -1.2651 0.111 1.806 0.4106 0.5179 4.0658 2.6581 -0.9925 4.4984 0.9176 -0.6382 0.0839 -3.6255 -4.7579 1.5882 -1.5673 1.4104 0.3209 -1.7769 0.4241 0.3798 0.009 0.1819 -0.4207 1.0402 -0.8582 -0.0726 0.6899 0.3699 0.7887 -0.9389 0.8584 -1.04 -1.3339 -0.1816 1.2181 -1.3544 0.7765 -0.5113 1.4484 -1.0722 0.328 1.2677 1.855 -1.5558 1.7925 1.5266 -1.8525 -2.0916 -0.3239 2.2282 -2.3588 -0.8638 -0.1716 0.8185 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042220F300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.3479 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.628 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10291535 26 18343581824541310873 10319688 45 18052818336576436455 105312 117 18337107852816384453 10912923 1 17603588564829014382 11056379 131 18336835281106703659 11545043 162 18343026601265540794 11796584 16 18338524019878281222 12107183 9 17972307418160592842 12403259 118 18409166649497863684 12596602 18 18188201109326099512 12616971 3 16443348663530263620 12788726 201 18043828686710612299 12930653 34 18410858754469058319 13073987 5 18408879660031181866 13583140 156 18202282506833916686 14068700 675 17970347233936751327 14178342 30 18333456442977125927 15463212 79 18187645739789300537 17844677 252 18337396049490636120 19489759 90 18410009939986650607 20645477 70 16630250204108080230 21033648 29 17703498948387321952 21065201 7 18411989048411904470 21304303 282 18262504907083349959 2132832 1 18042409212898398901 21401589 2 18270689641285761865 22182313 1 17774739600895912494 22956985 138 17112690952564139963 23081809 10 17313105272388411054 23522609 53 17386587794910232468 23557571 272 18342185461589621749 23559900 14 18268725917755388638 32027 91 18054517907075965454 3418910 222 18117850025880727628 341906 21 18410291385173215120 376196 1 17769377124153422909 4073 2 18411983551164820122 4144715 1 18336835277306998176 497634 4 17894910784193555903 508706 21 18343298132855469385 5104073 3 18202290169546320002 5969126 39 18200584930354462255 59755656 520 18261389989001512463 90127 26 18060140942546273294 9849439 229 17978228258349116649 9981440 41 18341614768216743667 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 480.53 14.62 3.47 1.43 18.26 1.12 0.18 -5.26 -1.21 -9.52 -1.06 1 0.04 1.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1047.882 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.6 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 97 61 47 75 58 74 30 50 28 96 73 8 40 82 101 55 3 19 51 43 89 91 53 70 16 21 63 31 95 52 56 77 35 14 72 57 45 87 88 23 11 79 83 80 26 13 85 37 17 49 22 38 103 33 46 64 6 42 29 41 25 94 24 90 48 81 5 98 84 4 69 93 78 27 18 7 67 99 68 59 62 65 71 92 2 66 44 32 102 39 54 36 86 15 12 9 76 34 20 100 10 60 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.19 10 0.57 11 -0.15 12 -0.15 13 0.12 14 0.57 16 -0.15 17 0.31 18 -0.15 19 -0.15 2 -0.57 20 0.16 21 -0.15 22 -0.15 23 -0.15 24 0.19 25 -0.15 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.37 41 0.37 5 -0.62 6 -0.8 7 0.2 8 0.06 9 -0.14 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 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 6 15 17 22 23 24 25 rings 6 5 13 15 16 17 20 rings 6 9 11 12 18 19 21 rings 25 1 1 0 0 0 0 0 1 9