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ncbi.nlm.nih.gov 2019.06.18 71.23 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17906743501088752082 10319926 262 18048032970784679546 10411042 1 18337392741806889346 11135926 11 17690848182847661935 11297010 23 16391260068362804789 12788726 201 18043837328321487754 13140716 1 18117861931440122169 13540713 5 17913792762740859323 13757389 114 18268436720042571685 13782708 43 17631744768684678750 14068700 675 18130502045998918351 14394314 77 18408890607681500827 14508225 48 18338790217223296615 14790565 3 17615982005988878488 14844126 61 18261682454150778456 15183329 4 10303812052191928850 15198563 99 18411976936313778998 15876981 60 18261397728289805222 16087824 20 18265335002974735545 16664035 7 18339629123848525032 16992727 255 18043235869902151637 17686467 74 18200025278904477138 21796203 349 17757881927468761905 21927370 108 18410302431771533155 23559900 14 18120370123231047723 255183 313 18054807100076265057 3380486 145 18266195962642149427 3504750 166 18117832214872773722 376196 1 16964080398075628593 3882209 13 18338783619842248260 4015057 19 18189340237052010939 4280585 95 18411976983769739767 469060 322 18272652346170557255 57527293 21 18129955481256073406 5969126 39 18342730832163299006 6700243 42 17913804706654383630 9981440 41 17541949688913971400 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 697.46 14.92 7.82 1.71 28.94 15.68 -0.25 -19.34 0.53 -8.39 -3.54 -2.09 -1.4 -2.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1501.923 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 388 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 4 15 57 6 54 40 47 50 23 31 56 35 1 58 52 25 24 39 60 16 10 22 29 49 27 59 9 26 48 42 11 30 20 55 38 45 36 37 2 41 34 13 51 33 21 7 43 28 18 53 46 32 12 17 44 14 8 3 19 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.68 10 0.21 11 0.21 12 -0.16 13 0.3 14 -0.33 15 0.48 17 0.41 18 -0.15 19 0.28 2 -0.57 20 0.69 21 -0.15 22 -0.14 23 0.26 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.3 3 -0.36 30 -0.15 31 -0.15 33 0.08 34 0.28 36 0.28 4 -0.36 48 0.15 5 -0.69 52 0.15 53 0.15 54 0.37 55 0.4 56 0.15 57 0.15 6 -0.66 60 0.15 61 0.15 7 0.05 8 -0.73 9 0.16 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 35 hydrophobe 1 4 acceptor 1 5 cation 1 7 cation 1 8 donor 4 5 9 10 11 rings 5 7 12 14 16 18 rings 6 16 18 21 24 25 26 rings 6 22 27 28 30 31 33 rings 6 6 9 12 13 14 15 rings 36 1 0 1 0 0 0 0 1 2