64473509 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 8 8 8 8 8 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 2 2 3 3 4 5 6 6 6 7 7 8 8 8 9 9 11 11 11 12 12 13 13 14 15 16 17 17 17 18 18 18 7 9 6 26 10 34 10 16 7 8 10 19 20 21 22 23 12 13 14 15 16 14 24 15 25 27 28 17 18 29 30 31 32 33 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 6 2 7 8 10 3 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 -1.3999 -3.3204 -4.6938 -4.6466 4.699 -3.5558 -2.1925 -4.41 -0.0393 -4.3359 2.7288 0.7734 0.5322 2.1573 1.9162 4.1718 5.0672 6.5484 -1.6962 -2.3264 -4.5684 -5.3937 -3.9394 0.3328 -0.0614 -4.1798 2.7494 2.338 4.917 4.7674 6.7469 6.8983 7.1354 -5.2082 0.3211 0.579 -0.3548 1.6236 -1.4177 -0.3087 -0.776 -1.4657 0.1711 0.4405 -0.1335 1.2843 -1.0945 1.1319 -1.2466 -0.2924 0.9364 0.602 -1.3065 -1.4664 -2.2304 -1.1125 -1.9415 2.2721 -1.9826 0.8187 2.0259 -2.242 1.6412 1.4075 -0.0958 0.1377 1.5093 0.1366 -0.3491 1.6936 -1.5147 -0.4108 -0.1353 0.6047 0.081 1.1171 -0.2686 -0.4733 -0.1047 -0.0537 -0.4017 0.0282 -0.3199 -0.0179 0.2208 0.3043 0.9055 -0.7606 0.3494 1.4485 1.985 0.0507 -0.5968 2.0807 0.1959 -0.4325 -0.6043 1.1632 1.1244 -0.6235 0.4763 -2.19 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03D7C9A500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.0597 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.742 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16630522938246549050 10912923 1 17060339613066752426 11089746 13 17418371424583482808 11287383 113 17386008407731619292 11401426 45 18411134744887848910 11471102 20 18413387631597265958 11796584 16 16588021295205934466 12091667 2 18343863329234255932 12236239 1 17632576041722368151 124424 183 18259985976897932149 12507557 5 18411704309254657369 13675066 3 18410013255886064902 14123238 8 15626223520098941916 14251718 22 14692569940197382924 14251764 18 18409451384454913513 15375358 24 18334016081478860122 15788980 27 17313108557152299066 17834072 33 17560794459357255324 17844677 252 17749115512391285948 19489759 90 17095519608726029251 200 152 18060413617171911309 20279233 1 18187088343144397919 20645477 70 18340482262328466278 21150785 3 16845283986374949196 22485316 2 17967250888326830978 22854114 59 18342739624229716352 23402539 116 15068618296858202878 23402655 69 18130785621003107597 23536379 177 15357691985991812236 23557571 272 17241044280535519630 23559900 14 18187079581041985416 26918003 58 18186238437566808624 300161 21 16298376959648031411 4214541 1 18259987080694016701 4463277 17 18409167727803641084 4990 188 7853579019664954928 5104073 3 18410296869693257786 542803 24 12396299244486057982 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 341.08 13.52 1.42 0.97 5.99 0.04 -0.12 -1.06 -1.04 -0.19 -0.02 -1.27 0.04 0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 701.833 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 196.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 114 98 81 87 26 48 51 29 102 104 66 56 36 89 16 80 58 31 46 105 88 9 108 106 96 60 107 82 4 57 74 10 91 85 78 84 44 13 110 18 115 94 54 12 75 50 35 103 40 43 69 111 37 76 67 95 53 93 72 71 45 101 30 59 92 83 97 65 6 49 70 17 7 22 42 8 55 64 21 113 52 20 28 33 112 86 19 100 61 23 32 41 109 24 62 90 99 11 73 79 47 63 39 27 77 25 2 38 34 5 68 14 3 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.36 10 0.66 11 0.09 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.42 17 0.06 2 -0.68 24 0.15 25 0.15 26 0.4 27 0.15 28 0.15 3 -0.65 34 0.5 4 -0.57 5 -0.57 6 0.34 7 0.28 9 0.08 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 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 10 anion 6 9 11 12 13 14 15 rings 18 1 0 1 0 0 0 0 1 2