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41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 -6.2378 -4.6856 -2.6767 5.7089 -0.3531 4.8435 3.2538 -0.4453 5.9708 7.0173 6.7661 5.2464 6.4855 3.5295 2.5714 1.2448 -2.4625 0.9216 1.9535 -0.9963 0.224 -3.4876 -2.8251 -2.5096 -1.1786 -0.4198 -0.1122 -3.6066 -4.3016 -1.3994 -0.0862 -1.0916 -5.2342 -4.5391 -1.7353 -5.353 5.6908 6.8186 8.0469 7.1604 7.232 4.9665 4.8151 6.4235 7.5232 2.8047 6.0567 1.771 -2.2015 -3.8714 -2.6734 -1.6657 -2.4965 -3.4248 -1.9068 -0.4753 -1.6659 0.3891 -2.964 -4.2422 -1.9113 -0.682 -0.2951 0.9658 -1.3514 -6.0797 0.1102 -1.4682 -4.4718 2.3557 2.5137 -0.2876 1.4237 1.2918 0.6214 -0.2919 -1.6436 -1.6908 1.2141 0.1041 -0.8951 -0.5159 2.6578 0.8321 1.7541 2.1483 -1.5438 1.5166 3.4948 3.6524 0.8392 -1.9892 -2.0875 0.6452 1.3516 -2.9786 -1.4301 -3.077 0.315 -0.3916 -3.5226 -0.5566 1.4162 -0.364 0.0546 -2.4769 -1.6781 -2.2872 -2.1359 0.504 1.5471 -1.951 2.7187 2.8208 4.3956 3.8243 2.9495 4.3517 3.2405 4.2577 0.0777 0.4276 1.6479 -1.7669 0.7504 2.0153 -3.3384 -1.899 -0.3568 -1.6079 -3.5027 -1.3656 -2.3195 2.6015 -0.5681 -1.2337 1.4232 0.1474 -0.1274 -0.5456 0.3927 1.0482 0.4008 0.2692 -0.9182 -0.0247 -0.0811 -0.254 0.2652 -0.3636 -0.2945 0.4291 -0.316 0.2226 1.5254 -0.9195 -1.7352 0.8385 -1.5559 1.3052 -0.8983 0.7532 2.1845 -1.6413 -0.9365 1.2669 -0.4866 0.1461 1.0952 2.1251 0.9202 0.9893 -0.5912 -0.6061 1.1739 -1.7496 -0.8139 0.0052 -2.066 -0.384 1.5897 1.5007 2.4639 -0.8619 -1.9238 -0.871 -1.4549 -2.4655 -2.2576 -2.4662 2.1755 -1.754 1.6416 2.9758 2.2239 2.4298 -2.6059 0.116 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0401521500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 149.5051 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10119406 146 18270126699985935894 1100329 8 18339921627256597277 11007060 377 18334300851339260224 11135926 11 18265606586150971661 11488393 25 17629489583513422607 11513181 2 18057043502163889751 11578080 2 17344332596196197930 12156800 1 15904268227317283723 12788726 201 18131354089831475992 131258 38 17031360034323384019 13140716 1 18197780109665117394 13911987 19 18410281507344261023 14068700 675 17989194967908106201 14787075 74 18272086080512639937 14790565 3 18266459811289575804 14856354 85 18130787884107806405 14866123 147 18409724075965697258 17492 54 18411408532437550271 17980427 23 18041295274249343205 19958102 18 18201162070389459430 20775438 99 15971823376911398119 23559900 14 18114461257850045085 23569943 247 17057819412695351158 3383291 50 18341608184111279642 392239 28 18341062860502681233 4258327 124 17822584897182830100 4403749 210 18337100181915466856 469060 322 14476972228382105963 484989 97 18121768685870565895 5104073 3 18334846226940147280 5171179 24 17625559898843578567 6009941 240 17167860863557599891 6086070 43 17774160257363474026 6376802 137 17489584584748001273 70251023 43 17474661132510525891 7226269 152 18408322211181637163 9896288 288 17986678056378580065 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 710.65 14.94 4.23 1.82 21.08 1.07 -0.28 -1.79 0.28 -3.12 0.26 -2.52 0.4 -0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1518.879 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 400.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 46 33 16 40 39 58 42 70 64 49 65 13 63 78 53 14 35 73 68 61 75 20 54 38 36 56 62 51 43 3 21 76 28 27 59 66 32 74 71 37 19 67 41 23 48 4 7 11 30 29 57 44 52 45 77 50 18 72 60 10 31 17 12 79 8 69 34 5 24 22 47 15 25 2 6 55 26 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.18 12 0.37 13 0.28 14 0.41 15 -0.15 17 0.2 18 0.12 19 0.16 2 -0.18 20 0.57 22 -0.14 25 0.3 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.19 30 -0.15 31 0.14 32 -0.15 33 0.18 34 0.18 35 0.19 36 -0.15 4 -0.68 46 0.15 47 0.4 48 0.15 5 -0.57 58 0.15 59 0.15 6 -0.84 60 0.15 61 0.15 65 0.15 66 0.15 7 -0.62 8 -0.48 9 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 4 acceptor 1 4 donor 1 5 acceptor 3 17 23 24 hydrophobe 3 6 7 14 cation 5 6 9 10 11 12 rings 6 21 26 27 30 32 35 rings 6 22 28 29 33 34 36 rings 6 7 14 15 16 18 19 rings 36 1 1 0 0 0 0 0 1 1