56338936 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 16 9 9 9 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 16 18 18 19 19 20 20 21 21 22 22 23 24 25 28 28 28 30 30 30 31 31 31 15 17 26 26 26 18 28 27 29 11 17 33 17 27 29 30 46 14 19 16 20 21 14 22 26 32 16 27 34 23 24 25 35 23 36 24 37 25 38 39 40 41 29 42 43 31 44 45 47 48 49 1 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 15 1 27 16 12 34 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 -0.3674 -8.6688 -7.2752 -7.3013 6.0338 -2.1062 7.9728 -2.713 -2.687 8.2273 -4.0804 2.0554 -6.3809 -5.0178 -0.4024 0.6668 -2.1153 4.7202 -4.5059 2.8439 2.5993 -6.8066 4.1764 3.9317 -5.869 -7.383 -1.8015 6.5854 7.6615 9.2792 8.7281 -4.7251 -2.1101 0.5201 -3.7856 2.4359 1.9979 -7.8634 4.7643 4.3503 -6.2002 7.0334 5.8344 9.7915 9.9962 7.8907 9.5358 8.0018 8.2223 -0.086 -0.3569 0.495 1.2203 0.9558 3.2149 -0.6535 -1.3577 0.9947 -1.7181 -1.6428 2.0425 -0.9569 -0.6731 1.602 2.4239 -0.1425 1.3139 -2.8963 1.6754 2.0451 -2.2105 1.3113 1.6808 -3.1801 0.0796 2.0524 0.0224 -0.8023 -2.6281 -3.8254 0.2962 -2.1727 3.4834 -3.6605 1.6746 2.3293 -2.4517 1.0579 1.6846 -4.1561 0.555 -0.6927 -2.9498 -2.0902 -1.7654 -4.5143 -4.3687 -3.5222 -0.0207 0.399 1.8343 -0.2095 0.4269 -0.7628 1.3747 -0.0299 -0.4356 -0.6772 -0.1144 -0.1524 0.1566 0.2408 -0.3166 -0.3547 -0.1822 0.2356 -0.5543 -1.2428 1.1321 -0.283 -1.0489 1.3262 -0.6384 0.5375 -0.5319 -0.4773 0.1961 -0.2869 0.4595 0.6319 0.0333 -0.5542 -0.8351 -2.2508 1.9924 -0.3556 -1.9261 2.3288 -0.9809 -1.3241 -0.8391 -1.1989 0.3421 -1.6346 0.7248 -0.1542 1.382 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035BA9F800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.1992 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.713 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10119406 146 17894634759984173939 10209105 3 18335978666763811182 10930396 42 14836117732649196146 11135609 201 10592043531796502128 12498461 61 18337388241477482034 13248334 5 18048880990175819836 13782708 43 18342452673549706316 14216079 64 18410575089670358654 14347424 109 17917710253677108232 14420673 8 18336547218113858435 14428016 167 18410007720264661722 14856354 85 16009031727005404115 15131766 46 16268530892738730872 15183329 4 18188766279840760077 15198563 99 16733249202002606621 15510800 12 18130511830392887670 16120349 21 18411420605327271409 18603816 31 17632285822630470359 18643901 69 18113618971554410564 19841028 212 18411981356906283938 20105231 36 17967257498740559419 2026 5 18411697677841717230 21130935 74 18198059377092065115 21150785 3 12324236178786668137 21267235 1 18334013882967469852 21585481 151 18343302595874979494 21792965 78 18338786815466624871 23522609 53 18119841189856973893 23569917 315 18264210391484715931 23569943 247 18410857667942754563 25025965 108 17771900804436604695 255183 451 18260830423852287532 2835820 83 18337954468966645418 3004659 81 17750227170123349300 3504750 166 18272645797056911567 406291 66 18335698335171762210 4258327 124 10807929414162702392 439807 62 18409451371833755830 444769 64 18335143111779493635 445580 167 8574436404787316961 5470011 282 17168152260815859302 559249 180 18341333413962996783 5718773 13 18411416233319375142 5719381 82 18260544495099570074 636783 107 17824251615705073754 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 587.44 29.98 3.87 1.04 21.29 2.22 -0.2 28.49 -4.49 3.38 0.48 0.41 -0.31 -0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1247.573 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 331.7 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 1 93 111 72 116 119 71 76 63 52 108 82 121 123 122 24 91 43 66 113 14 79 86 90 70 49 84 95 102 5 23 80 103 78 117 50 75 64 22 74 83 25 85 12 67 36 88 99 81 107 77 105 19 18 120 106 89 27 101 45 96 42 110 112 41 58 54 21 109 69 94 53 57 37 8 40 98 60 47 118 59 32 28 68 61 55 46 29 115 51 20 114 9 30 31 15 38 92 33 26 104 97 62 17 100 35 56 44 39 65 6 13 73 87 3 48 11 16 4 34 7 10 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.24 10 -0.73 11 0.1 12 0.03 13 -0.14 14 -0.15 15 0.12 16 -0.18 17 0.64 18 0.08 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 1.16 27 0.77 28 0.34 29 0.57 3 -0.34 30 0.3 32 0.15 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 46 0.37 5 -0.36 6 -0.57 7 -0.57 8 -0.55 9 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 10 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 9 15 17 27 rings 6 11 13 14 19 22 25 rings 6 12 18 20 21 23 24 rings 31 0 0 0 1 1 0 0 1 6