60079151 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 9 9 9 8 8 8 8 7 7 7 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 1 1 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 19 19 20 21 22 24 25 25 25 26 26 26 27 27 28 28 29 30 31 31 32 32 33 33 34 18 18 18 16 17 14 40 15 41 19 43 16 20 21 21 22 20 24 23 25 44 23 24 29 30 51 15 16 18 17 35 36 19 37 38 39 22 42 23 47 26 45 46 27 48 49 28 30 29 31 32 50 33 52 34 53 34 54 55 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 14 5 16 15 18 2 1 15 6 14 17 35 3 1 16 4 8 14 36 3 1 17 4 15 19 37 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 -5.1777 -3.0107 -3.8763 -3.2563 -4.2174 -5.5654 -4.6058 -1.5523 0.1864 -0.7585 2.6362 1.4608 6.3586 -4.0935 -5.2573 -2.9056 -4.6553 -4.038 -5.2656 -0.6438 -1.0085 0.4268 1.508 0.3469 3.7764 4.7238 5.2146 4.738 5.4723 6.2104 3.7495 5.2664 3.5325 4.2805 -6.1749 -2.7663 -4.6951 -5.1267 -6.3327 -3.4121 -4.7931 -1.521 -5.0179 2.6395 3.4802 4.304 0.3437 5.5912 4.2376 6.8268 7.0222 3.1572 5.8481 2.7712 4.0952 1.7245 1.9365 0.0545 -1.6504 1.7271 -0.4766 -4.0825 0.1032 0.2198 1.5495 1.8952 2.4339 -0.8231 0.5852 -0.3851 -0.3001 -1.6943 1.0894 -2.9662 0.9282 -0.2968 0.9874 1.7768 2.2817 2.6934 1.9278 0.6321 -0.6745 -1.5688 0.5079 -1.1836 -2.9524 -2.5654 -3.4343 -0.1038 -0.2949 -1.7533 -3.0324 -3.0255 2.2616 -0.8237 -0.9638 -4.8811 1.3711 3.6441 2.953 2.8219 2.5618 1.7271 1.246 -1.2041 -0.5226 -3.6297 -2.9637 -4.504 -1.6009 -1.4438 -2.1327 0.1927 0.9866 1.7371 -0.1699 0.0294 -1.361 1.812 -0.6999 1.3136 -1.2605 0.1492 0.3471 0.5694 -0.1576 -1.2976 0.4041 0.6287 -1.1624 -0.2492 0.1299 2.07 -0.3596 0.5629 -0.0356 0.2654 -0.5164 -0.9769 1.1308 -0.4761 1.1817 0.3896 -0.1766 1.658 -1.2501 1.4876 0.1694 0.8793 2.2128 -1.8417 0.2016 -1.5678 0.0994 -1.2855 3.0107 0.7866 1.525 -1.471 -1.9207 1.7568 -1.0923 1.8472 0.4449 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0394BC2F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.9674 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 97.141 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11135609 187 18263089967602750860 117089 54 17756438415058694107 11796584 16 18411699868036810164 12107183 9 18124040026751057441 12422481 6 16415204420964886756 12596602 18 17917719058032419834 12633046 712 18341604954153234085 12788726 201 17916871210198151096 13533116 47 18343306976862557696 13583140 156 18199453540851654429 1361 2 18262241122686625450 13690498 29 18333168384237576071 13782708 43 18340206422554251215 14347332 77 18334572490793039127 14840074 17 17418089884565065070 15001296 14 18193272129509410354 15183329 4 18260546684541295572 15361156 5 17967544479321718708 15799311 1 18336282213608961622 17349148 13 16845569837665001308 20567600 247 18339358664386606042 21033650 10 16082499830873528452 21703447 108 16911693535035741463 23559900 14 18335411383584007709 25222932 49 18129096904408337974 25269216 80 16660655080660675483 2838139 119 9223236221515447707 345986 75 17988357058316190728 4073 2 18261680392708745034 46194498 28 17603873346862458772 5104073 3 17775014530337332441 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 624.52 16.35 3.77 1.53 1.28 2.7 -0.04 8.19 2.44 1.14 -0.64 -0.78 -0.63 0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1386.261 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.5 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 98 7 54 109 9 123 34 106 24 100 74 95 47 61 55 90 30 114 5 66 43 70 81 86 50 80 91 3 97 92 39 79 103 62 59 27 10 65 48 64 26 126 76 122 63 75 44 124 89 118 18 85 117 32 16 82 21 112 12 84 4 104 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16 17 rings 5 8 9 20 21 22 rings 6 10 12 20 22 23 24 rings 6 28 29 31 32 33 34 rings 34 4 1 3 0 0 0 0 1 3