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1 1 1 2 1 1 19 11 17 31 43 1 1 20 12 18 32 44 1 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 2.3862 -2.3861 2.4636 -2.4611 6.3457 -6.3464 2.5081 -2.5076 5.3867 -5.3862 8.428 -8.4292 0.6236 -0.6236 1.2469 -1.2472 6.4955 -6.4976 7.1209 -7.1219 0.6242 -0.6229 1.293 -1.2925 3.1335 -3.1329 0.6217 -0.6225 4.48 -4.4789 6.2585 -6.2589 1.2479 -1.246 5.1478 6.3558 -6.359 -5.1497 0.6234 -0.6208 7.1859 -7.1883 7.2731 -7.2735 3.2951 2.5133 -3.2954 -2.5121 2.9855 -2.9849 1.0546 -1.0555 4.3589 4.9334 -4.3569 -4.9321 5.3725 -5.3719 4.8282 5.2217 4.3626 7.3162 5.9712 5.6575 -7.3197 -5.9752 -5.6605 -4.8309 -5.2229 -4.3643 9.0408 8.871 -9.0424 -8.8715 1.1014 -1.0981 2.8198 -2.8161 -1.5433 -1.5436 -4.0933 -4.094 3.161 3.1605 1.04 1.0401 1.3217 1.3217 1.5802 1.5791 -0.2579 -0.258 0.9556 0.9556 0.521 0.5197 0.9487 0.9479 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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04325A0B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 113.2431 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 106.625 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 17603309279795210314 10675989 125 18263932033872670223 10906281 52 18410857659157055879 11135609 187 18411136905657546205 11135926 11 18410581665529279777 11136131 41 18189053110162355891 11719270 70 18409453552812232153 11991303 11 18187364393113053603 12788726 201 17760951914753284358 12925494 130 18343022203683396682 13692114 37 18341890830959154662 14190465 44 18198336446066144920 15439362 3 18264493893320901965 20554085 129 18273211989294189336 20642791 105 18194414504561978203 4366758 6 18410852161603938401 4394409 98 18408880771736608324 5085150 59 18339080492187083067 563151 97 18340495456805869313 6371009 1 18410863156716032752 6691757 9 18342185496250222592 9961470 85 18340779178298226630 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 758.08 19.76 6.1 2 0.03 11.29 0 -24.67 0.01 -0.01 0 0 -1.32 -0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1605.196 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 421 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 11 31 63 48 28 22 78 75 72 69 76 5 46 85 9 30 64 80 73 58 52 39 16 86 25 59 74 23 44 68 49 71 50 32 19 27 55 21 40 20 26 37 54 77 35 61 83 51 84 7 60 87 47 82 41 45 42 6 24 33 43 53 62 67 57 66 29 79 38 70 36 81 12 15 8 13 10 34 14 18 65 17 3 56 2 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 48 1 -0.57 10 -0.73 11 -0.99 12 -0.99 13 0.09 14 0.09 15 0.1 16 0.1 19 0.33 2 -0.57 20 0.33 21 0.09 22 0.09 23 0.4 24 0.4 25 0.37 26 0.37 27 -0.15 28 -0.15 29 0.3 3 -0.53 30 0.3 31 0.57 32 0.57 33 0.08 34 0.08 39 -0.15 4 -0.53 40 -0.15 49 0.4 5 -0.57 50 0.4 51 0.15 52 0.15 57 0.37 58 0.37 6 -0.57 7 -0.87 71 0.36 72 0.36 73 0.36 74 0.36 75 0.15 76 0.15 77 0.45 78 0.45 8 -0.87 9 -0.73 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 14 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 21 1 1 acceptor 1 10 donor 1 11 cation 1 11 donor 1 12 cation 1 12 donor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 cation 1 8 donor 1 9 donor 3 17 35 36 hydrophobe 3 18 37 38 hydrophobe 6 13 14 15 16 27 28 rings 6 13 14 21 22 23 24 rings 6 21 22 33 34 39 40 rings 40 2 2 0 0 0 0 0 1 359