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2.4989 3.7882 0.4545 1.0122 -4.4407 -5.4554 -0.6013 -1.5471 0.0424 -2.137 -1.0302 -0.1013 -0.9787 -1.8377 -1.0608 2.1743 -2.7787 -2.002 -2.8608 3.0557 -3.6632 4.2966 2.7937 -3.3439 4.705 -4.9745 5.1187 -4.5831 5.8869 6.314 6.6889 -5.4336 -1.1726 -2.3773 -1.0111 0.5997 -2.8205 -2.7261 -1.4714 -0.4519 1.0124 0.722 -0.6348 0.7809 -1.7654 -0.3989 -2.065 -3.5813 1.9928 -2.4539 -5.6072 4.848 -5.0317 -3.5826 6.1709 6.9588 7.6219 -4.9943 -5.5128 -6.4456 0.8979 -1.6099 3.4541 0.976 -2.8885 -2.7523 2.7553 3.7585 1.8422 4.7323 5.3842 4.3355 1.0507 0.1695 1.2033 0.5729 -0.5593 0.4747 -0.4067 -0.3393 -1.4667 -0.9139 -0.7925 -2.1396 -1.6858 -1.8826 -0.8672 -3.7696 -2.4239 -1.5992 -2.3629 -3.1473 2.1543 3.2471 4.327 2.4743 4.194 5.5004 5.9941 6.0629 4.0092 4.8352 3.7417 0.6174 0.0638 1.8855 0.5928 -0.9668 -0.6444 -2.1618 -1.5912 -0.2809 -4.7031 -4.0022 -3.0138 -1.5715 -2.9205 -2.2084 -3.8303 -2.9294 -1.6279 1.9909 1.3055 0.15 0.8011 -0.0696 0.5618 -0.1128 -0.4799 0.9037 1.7256 2.3325 -1.2683 -0.6118 -2.6525 -0.4888 -1.3391 -3.3799 -2.7233 0.2845 -0.6634 -0.0974 1.5567 0.4906 0.9855 -0.962 -1.2368 1.9353 1.0177 -1.2341 -0.1258 3.0322 1.282 -0.6126 -0.8845 -1.1865 1.5718 0.3908 2.5218 1.0859 0.6562 2.8546 3.0845 1.0702 0.4679 -3.1791 -4.4577 -3.3142 2.2667 1.1059 -1.7887 -2.1094 1.5782 2.3158 1.881 -2.1088 -0.1524 3.3857 3.8836 2.6751 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0430C98D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.4359 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.929 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18056768637115382745 10928967 22 18261663882771199762 11387372 6 18050858710196781230 11456790 92 18337972147182690787 11621639 183 17052973860914861664 117089 54 16880214457599955699 11991303 11 17980762636323511933 12342043 65 17752773700016556539 12549972 3 18119221074199319013 12633046 712 18264203776796184933 12788726 201 17982992484938641749 13135754 10 18200040529557358868 13383661 66 18187662309573831514 14020679 6 17117765743643931991 14844126 61 17772443747518321596 15324884 4 17608903694300809535 15361156 5 18059841832534501108 15878777 1 15071108695206985013 20775530 9 17968653946974545163 21049683 118 16763064430737239889 21120745 212 18340497689993677916 21716022 299 17898030133094146716 21796203 349 18198074761865690998 22440779 20 18201442445479743120 23559900 14 17824532196800123495 244849 19 17975945943040064101 24893989 43 14879861888728359136 24941158 1 17834401498632271081 3418910 222 18412259542123129824 3737641 26 17970069052867276943 42626532 9 18129654181031637042 437815 12 18410002265497693799 4408954 64 18048914959065876603 44802255 64 17538565409636173972 484985 159 18262514776253453239 497634 4 18188209793544198516 504843 32 17903925457019088677 513202 73 17917431973733812990 57816373 69 18198630024097373407 5912855 24 18267026055625221058 86090 222 17461431718457993435 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 626.88 13.56 6.4 2.84 16.44 8.39 -0.64 -21.68 2.34 -8.26 6.28 -2.94 -0.17 1.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1372.089 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 342 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 44 23 15 48 79 52 27 45 63 70 6 86 49 41 31 57 80 64 42 55 58 5 75 81 54 77 65 51 53 84 17 60 62 39 73 74 30 78 12 21 34 83 24 66 36 35 20 82 56 47 40 22 76 18 85 43 61 10 50 59 72 16 29 32 2 38 28 69 3 68 25 9 8 71 14 67 7 33 11 26 19 37 46 13 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.57 12 0.27 13 -0.14 14 -0.15 15 -0.15 16 0.72 17 0.05 18 -0.15 19 -0.15 2 -0.28 20 -0.09 21 -0.05 23 -0.01 24 -0.3 25 0.14 26 0.14 27 -0.15 28 0.26 29 -0.15 3 -0.9 30 -0.15 31 -0.15 4 -0.73 41 0.36 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.31 50 0.15 51 0.15 52 0.15 55 0.15 56 0.15 57 0.15 6 -0.71 7 0.27 9 0.44 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 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 1 6 acceptor 5 2 20 22 23 25 rings 5 5 6 21 24 26 rings 6 13 14 15 17 18 19 rings 6 22 25 27 29 30 31 rings 6 3 7 8 10 11 12 rings 32 2 2 0 0 0 0 0 1 2