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11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.01 02C0C99B00000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 125.0141 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 56.136 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18186518808483723250 10050765 1 18122344580031964200 10162869 55 18335697282534977351 10165383 225 18411980287358888200 10299344 5 18408603664783653601 10580692 12 18411138018713471913 11135926 11 18339631300226021038 11315181 36 18273498966957208969 11638347 137 16588299467800972880 11719270 70 18410008828587594930 12013929 94 18270683181845047055 12838862 33 18339908381788342516 13383665 225 17970086473618971580 13533116 47 18271804579903295275 13617811 41 18261121764210244964 14118638 360 18059579040016337217 14251764 18 18408038511374742586 14251764 46 18410573998036359525 15131766 46 15504653947374945542 15347591 1 18120089490199425276 15439362 3 17980759660803108896 15461852 350 16773508946041457461 1577012 14 18059299751869128945 15840311 113 18113621218840626092 15849732 13 18273215309303740285 16087824 20 18410855435477274669 16120349 18 18336263526623306564 18335252 98 18408887326267989579 18608769 82 18409445912028086561 19841028 212 18262516996419905682 20771845 140 16558743457370957126 20771845 171 17749400235555619710 21049683 271 18413108389519266097 21267235 1 18413111666594389877 22224240 67 18260546745287607058 22311459 1 18410292523613874600 232437 2 18409730664128283970 23559900 14 18339356465321334688 249057 3 16200429208281971664 3004659 81 18259987041981431715 335352 9 18411417341267898357 335507 130 18335704975127463319 33684 2 18410573989446431433 4073 2 18187651327326247955 4325135 7 18409449193377943101 45377200 153 16199862973295950215 5758199 1 18341895203905833674 59520757 100 17895204367506779834 59682541 35 18333732450602653568 67123 10 18410574002336601573 99344 41 18408885135813822935 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 580.84 30 2.26 0.68 11.73 1.57 0.02 -5.86 0.44 -2.73 -0.04 -0.67 0 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1263.082 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 322 Conformer RMSD 7 2010.07.01 0.8 Diverse Conformer ID List 6 2012.02.08 3 54 68 8 44 29 70 56 14 19 63 37 51 49 26 42 50 35 45 20 60 43 58 59 52 34 31 47 38 57 16 66 40 53 30 41 36 55 33 24 32 61 28 62 46 17 11 67 23 65 22 6 25 69 9 15 10 12 48 64 18 13 39 71 4 27 2 1 5 21 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.18 10 0.11 11 -0.09 12 0.72 13 0.12 14 -0.3 15 0.28 16 0.28 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.08 21 -0.02 22 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.57 30 0.28 33 0.15 36 0.15 37 0.15 38 0.15 4 -0.68 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.36 6 -0.48 7 0.59 8 -0.71 9 0.48 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 8 acceptor 3 15 23 24 hydrophobe 5 6 9 10 11 12 rings 5 7 8 10 11 14 rings 6 13 17 18 19 20 22 rings 6 21 25 26 27 28 29 rings 30 0 0 0 0 0 0 0 1 1