53383371 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 57 58 59 60 8 8 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 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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 12 12 13 14 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 23 24 24 25 26 26 27 27 28 28 29 30 31 31 32 33 33 34 34 35 35 36 36 37 10 15 8 9 10 11 13 14 17 40 15 23 43 29 30 12 15 38 13 16 11 14 21 22 20 19 24 39 18 26 19 27 41 25 42 29 44 30 45 28 46 47 25 48 49 31 50 32 51 33 34 52 53 32 54 55 35 56 36 57 37 58 37 59 60 2 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 8 3 12 15 38 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 57 58 59 60 0.803 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-0.5115 0.4402 0.7282 0.6604 0.2832 -2.8157 -1.2095 1.2097 -0.3271 0.0716 0.4178 1.0079 1.2257 -3.5082 -1.9739 0.6978 0.9886 2.0226 0.4436 2.0375 0.4584 1.2554 -1.5314 -0.801 -0.026 0.8306 0.5907 -0.738 -3.1909 -0.3088 1.0105 2.1883 -0.49 0.2167 0.1916 1.2361 -4.4276 -1.6767 0.6885 1.2033 2.6386 -0.1831 2.6581 -0.1511 1.2667 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E90CB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.1983 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.095 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18412261765912992296 11115154 58 17194859591339241983 11135609 201 18271794744692048840 11297750 10 17537160246507660391 11991303 11 15841545306347258965 12107183 9 18410564107914127058 12422481 6 17822015302492995293 12522641 68 17917149502546541118 12677640 9 18052820540189090241 12988421 55 18338499911867567906 13248334 5 18197220239631723674 14395042 24 17901105544949173483 14415360 78 18269254919691748481 14565420 104 18340769251837105946 14790565 3 18341335577645293392 15420108 30 18411133654141041019 15775530 1 17682109985388927759 15840311 113 18268440027921646705 17913733 40 18337950099881501309 18365409 1 18126005099608537119 18393751 57 18334293201337692323 19309040 13 17846499279439694060 19315958 150 18266180535890482921 19319366 153 18129940083623913136 1979834 28 18115605767901915605 20691028 202 18270114755587037752 21033648 29 18340505437950409067 21756936 100 17845929731999501392 25019877 29 17985556782173043462 25025965 108 8933910728380047440 255183 313 18335416932475843942 27425 322 18202565090286307910 376196 1 16740811518345166212 392239 28 16733263555361549424 4058900 60 18343029877813944019 44802255 64 16056042488501027124 4756261 7 18337394932914995197 50009960 94 16518237646323934451 5171179 24 17902513680046751287 552612 73 18045789978835218228 563151 74 18341333288913008273 563151 97 18341606032464338231 56638632 10 18342449383236330429 57527306 92 16988566831210988153 6523845 18 18336558110177198118 6698420 124 18343581863623102744 7399639 24 18188487977980218167 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 724.8 15.72 6.12 2.19 3.22 8.9 2.28 -21.82 -11.64 2.87 -0.24 -2.33 -2.25 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1628.352 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 376.6 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 117 80 114 83 110 48 33 55 54 113 26 62 61 78 50 77 65 104 102 86 116 24 90 60 95 109 47 84 111 112 11 16 74 37 17 71 101 76 19 12 67 118 70 69 99 39 98 119 18 20 94 8 107 30 63 58 75 49 115 81 25 79 82 14 10 56 57 34 9 85 51 44 106 96 23 68 103 108 59 32 31 53 66 5 91 45 93 38 7 46 52 40 4 100 28 13 73 88 87 15 36 35 21 92 2 105 89 42 3 43 22 72 29 64 97 27 41 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 56 1 -0.57 10 0.63 11 0.53 12 -0.14 13 0.18 14 -0.24 15 0.57 16 -0.15 17 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.44 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.14 29 0.16 3 -0.48 30 0.16 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 39 0.15 4 -0.63 40 0.27 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 48 0.15 49 0.15 5 0.03 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 7 -0.62 8 0.5 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 1 7 acceptor 5 5 14 17 18 19 rings 6 17 18 26 27 31 32 rings 6 28 33 34 35 36 37 rings 6 3 4 9 10 11 13 rings 6 7 12 21 22 29 30 rings 6 9 13 16 20 24 25 rings 37 1 0 1 0 0 0 0 1 12