53180718 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 56 8 8 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 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 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 23 23 24 24 25 25 26 26 27 28 29 29 29 30 30 30 22 26 29 8 9 12 7 10 38 12 20 22 23 47 8 11 31 32 33 10 34 35 36 37 13 14 15 16 39 17 40 18 41 19 42 19 43 21 22 44 21 45 46 24 25 27 48 28 49 27 28 50 51 30 52 53 54 55 56 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 7 4 8 11 31 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 56 2.5761 6.8401 -3.0119 -5.1554 -2.3563 1.9676 -3.841 -3.0801 -4.2873 -5.0036 -3.9783 -2.0031 -2.9967 -5.0859 -0.6924 -3.1229 -5.2122 0.3211 -4.2307 -1.3441 -0.0026 1.714 3.2072 4.3795 3.2557 5.6485 5.6002 4.4762 6.9813 8.4368 -3.2691 -3.5778 -2.0815 -4.1198 -4.9156 -5.9944 -4.4551 -5.7072 -2.1277 -5.8616 -0.4836 -2.3582 -6.0716 -4.3283 -1.6496 0.7561 1.1881 4.423 2.3487 6.5111 4.4663 6.649 6.4029 8.5837 8.7876 9.0645 -3.3094 1.557 -1.524 0.2148 -3.5411 -1.0436 0.7732 -0.1689 -2.0845 -1.096 2.16 -2.3772 3.1233 2.4699 -1.9664 4.3965 3.743 -2.8041 4.7064 -4.3292 -4.0099 -2.4213 -0.3817 -1.1237 1.0119 0.9219 -0.472 1.6637 2.8439 3.0674 0.8748 -0.2181 0.2477 -3.0145 -2.3243 -1.487 -0.9882 0.0761 2.8936 1.7466 -1.0453 5.1462 3.9832 5.6972 -5.2574 -4.6904 -0.4055 -2.2034 1.6018 -1.054 2.7487 3.6101 2.9269 4.0516 2.3002 2.9941 -0.0968 0.5603 0.3669 1.1102 -0.6836 -0.1393 0.7543 -0.1992 0.8223 1.7404 0.1489 -0.0935 0.3823 -0.64 0.0888 -0.1735 -1.1957 -0.3637 -0.9624 -1.1105 -0.9758 -0.1975 0.0393 0.1843 0.0697 0.3901 0.3597 0.245 -0.04 -0.3908 1.6877 -1.1777 -0.38 1.3795 -0.0449 1.9968 2.6844 0.2638 0.993 -0.8691 0.6229 0.0073 -1.8149 -1.3963 -1.582 -1.3473 -0.2748 0.1716 -0.036 0.472 0.2903 0.6691 -0.9688 -0.8447 -1.0891 0.5034 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032B792E00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.5339 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18339360868232408144 10290309 65 18343025467125383174 10675989 125 17619346507322229337 10883706 163 18335982090148444252 10939801 23 18263084474054632016 11204353 107 18340201999049854936 11408170 253 18195542600084566532 11621639 148 18336839684492193851 12107183 9 18264756676721942458 12925494 130 18120657933748613481 12978246 48 18409736174634868705 133061 13 17753039506440888405 13726171 33 18410580543799453345 14790565 3 18410293636247709678 14904385 31 18337378362467547668 15064981 113 17775277288485163222 15320467 1 18411417358031795896 15400415 2 18267861692594264720 155225 5 18412545427129108256 16067690 210 17829586694111794256 16728433 281 18340506521153606204 16988056 13 17404584376951378158 16992828 155 18341047523021350037 19053607 189 18195509412017371281 19246450 95 18193817272966572002 19304152 47 18261683678406673706 19309040 13 16485590723490836649 20609170 109 17243036789190263385 21033648 144 18272657869572307111 21133410 127 18334580096895875676 21388113 180 18267866069254622933 21792964 463 17895206558182505420 21795232 40 18260816090887252485 21927370 108 17905895030405838459 22864921 10 18335143103068772460 22956985 138 16816601254776414803 23559900 14 17619630181870620115 24771293 8 18200046139908695947 25019877 29 17201378475563257255 255183 451 9545810414628440116 2838139 119 18338793403720076951 3418910 222 17400361643127115408 3459 39 18201986725590240546 376196 1 18121499060191542763 4144715 1 18116445755636108971 437795 96 18044090155418740613 4403749 210 18336256916632124044 44249763 50 17988069132404083200 474144 1 17606142789995549525 48014 12 18263094339315228700 50009960 94 17175496058103751971 5047190 47 16317512525207238565 5047190 92 18123756357801081825 5219985 13 18341610395533802662 5372103 7 17533473696422003885 6036956 94 18263082266056450565 6327066 14 18410286987147686389 636783 97 16743699235714020580 636783 98 17757301497669684212 6475588 51 17979071914749296804 6608658 132 18127681836959114151 7808743 9 18342174522445562626 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 585.72 18.1 7.12 1.01 31.58 1.45 0.08 22.98 1.86 -6.14 -2.83 -1.28 -0.15 1.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1260.341 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 3 27 74 11 26 30 37 61 41 39 46 19 84 7 55 69 2 75 53 24 13 63 47 70 76 51 79 38 62 33 44 50 4 45 34 14 72 49 32 73 23 57 85 43 1 40 18 54 21 31 71 6 29 8 20 48 66 59 56 42 10 81 65 5 9 64 80 15 36 22 78 58 77 67 16 83 25 35 82 12 52 60 17 68 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.57 10 0.27 11 -0.14 12 0.41 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.36 20 0.16 21 -0.15 22 0.54 23 0.12 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.28 3 -0.84 38 0.36 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 6 -0.55 7 0.41 8 0.37 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 1 6 donor 3 3 5 12 cation 6 11 13 14 16 17 19 rings 6 23 24 25 26 27 28 rings 6 3 4 7 8 9 10 rings 6 5 12 15 18 20 21 rings 30 1 0 1 0 0 0 0 1 2