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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 -1.3173 4.0657 2.0963 -0.7236 -1.7132 1.7803 -0.3246 -1.1346 4.4005 -0.0898 0.3207 1.2684 2.3301 -0.6431 -0.8325 3.6618 2.5404 4.0035 -1.0006 -0.9566 -2.3929 -1.3637 -2.1469 5.7237 -3.0439 -1.5455 -2.7348 -1.7275 0.1557 6.824 -2.2337 0.0463 -3.77 -2.817 -1.1291 8.215 -4.8877 -3.9344 -4.9698 0.0564 1.4837 1.3003 2.4787 4.5874 4.1637 -0.8671 -2.7821 -1.4669 5.8797 5.7516 -4.0586 -1.8303 -2.1413 1.0642 6.6559 6.7842 -3.1441 0.8877 -3.7399 -2.0243 -1.1913 8.3063 8.4306 8.9726 -5.6949 -4 -5.84 2.1915 -1.2706 1.6085 1.6614 3.5838 0.5685 1.8142 -1.275 0.0114 -0.1584 0.4511 -0.6254 0.2629 1.062 2.1253 -0.4524 1.1266 1.2283 1.1911 -2.5133 -1.1773 3.336 -3.2224 -0.5214 -2.367 2.4011 1.2065 3.4659 -3.0542 0.2517 -4.5362 -4.3586 1.7394 -0.105 -5.09 -0.2861 0.9607 -0.8838 -0.3509 -0.1798 -1.6789 -0.5225 1.1989 1.3396 2.0892 0.3717 -0.2933 4.1916 -0.5163 -1.5689 -2.5945 2.5196 4.4042 -2.4941 0.2185 1.3092 -5.1169 -4.8043 2.7614 -0.542 -6.1016 -1.3312 -0.227 0.2966 1.3762 -1.9039 -0.9573 -1.8338 1.561 -2.4555 -3.0456 -1.7526 -0.4023 -0.5097 0.9096 -0.3563 0.9564 -0.4407 1.5414 0.9025 1.6688 0.7891 0.7359 -1.4165 -1.0538 3.0047 0.3347 1.4403 1.2065 0.5094 -0.6358 1.2084 3.4411 -1.4573 2.5472 -0.3198 0.0811 0.0074 -0.81 -0.6893 -1.9247 -0.65 -0.2232 -0.3886 -1.6241 -0.856 -1.2929 1.3609 2.6333 1.4526 -1.9726 -0.3971 3.7037 1.9198 0.5519 -1.7206 -0.3124 1.5051 4.483 2.9064 -0.5047 1.1644 -0.2064 0.1242 -1.3344 -0.3249 -2.5246 -1.0423 0.0892 -1.2947 0.3099 0.2073 -1.991 -0.6226 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0454D31100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 121.8007 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.773 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18409446960954901853 11421498 54 18199461079141699361 11578080 2 18051686934657894481 12156800 1 16237233225401837628 12788726 201 18131345267815338314 13149001 5 17984120820271049011 133893 2 17547288908740654107 14068700 675 18201427108684187252 14400156 147 17402633221217836830 14400156 162 17845660248825040382 14674994 50 18341048626601468279 15219462 58 17989203720940134074 15297060 5 18342176618278339809 16090146 7 18338530672085861954 16114785 44 17845108306308062545 17492 54 17676751116370890021 19958102 18 18337387146060725478 20600515 1 17772492297680806145 20775438 99 16904642410460482423 22907989 373 18410583893947042608 23559900 14 18338790230408989344 3027735 51 18270399369830737699 376196 1 16376327738949454028 4409770 3 18411419535469088059 5080951 261 17969757818647527078 57527306 92 16660636337502413749 57527358 35 15866292968051598163 57527452 28 18260834799995927003 6287921 2 17975413521413248679 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 763.05 10.23 5.16 2.63 24.63 5.58 -0.54 0.49 2.77 -5.22 -0.69 -1.57 -2.57 -0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1695.799 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 408.7 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 15 82 31 85 40 42 58 74 86 71 80 19 36 11 48 14 56 45 75 73 70 21 91 64 13 6 62 77 7 35 76 87 46 44 93 65 12 60 92 69 38 41 94 3 67 53 43 83 72 79 37 29 50 28 66 90 4 63 2 5 22 49 84 61 57 52 17 39 20 32 55 88 59 27 47 89 78 68 23 25 16 26 18 51 54 81 30 33 24 34 8 9 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 50 1 1.45 10 0.4 11 0.66 13 0.36 14 -0.14 15 0.2 16 0.57 17 0.57 18 0.36 19 -0.15 2 -0.57 20 -0.15 21 -0.3 22 -0.15 24 0.3 25 -0.15 26 -0.15 27 -0.01 28 -0.15 29 -0.15 3 -0.57 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.65 46 0.15 47 0.15 48 0.15 5 -0.65 51 0.15 52 0.15 53 0.15 54 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 65 0.15 66 0.15 67 0.15 7 -0.69 8 0.05 9 -0.66 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 2 acceptor 1 3 acceptor 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 8 cation 5 6 10 11 12 13 rings 5 7 10 11 14 15 rings 5 8 20 21 23 25 rings 6 14 15 19 22 26 28 rings 6 20 23 29 31 32 35 rings 6 27 33 34 37 38 39 rings 6 6 9 13 16 17 18 rings 39 3 0 3 0 0 0 0 1 4