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Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.228 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 17022903428706263686 10100884 174 18409167693444436050 10429389 143 11167945753694375147 10674148 151 17167578280769639325 11456790 92 18271818947296465827 11672396 167 18339356483403732159 12013929 2 18113613479430423015 12539745 222 18334856070009027693 12539747 363 18186799179781375109 12758862 56 18409441505734714753 13150687 139 10809341110147781264 14068700 675 18408603652548085444 14279260 333 18339641148643974618 15320294 125 18342452638747019726 15350500 55 11959733772043141662 15419008 145 18272656719286002017 1754911 235 8862944978708505898 19246450 95 17846499219120228367 19301679 30 18272095933742286158 19841028 212 18261110786452813600 20105231 36 15719396140322543577 20721686 146 11095891461958400992 21033648 29 15338847477340709701 21585481 151 18040156236501687627 21792961 116 18337944597875479877 21927370 108 18343017762534543228 23576562 1 8574125264630248194 24771293 8 13542468665852015595 24893992 56 18201159945318897383 3552219 110 18411419519117686228 4461854 278 17989201548135933286 4516262 110 10231753393286441148 45377200 153 15358271497661173929 54039377 194 18187083953197269590 54728670 133 17559952121639869849 57527293 21 17059477665408888788 6009941 240 18335976455167131053 6058803 2 12831974074257301573 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 769.3 34.09 4.21 1.73 19.23 2.27 -0.03 -34.64 11.57 0.12 2.09 -0.86 0.79 0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1671.608 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 421.4 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 7 17 73 68 43 40 1 22 37 34 75 70 15 39 79 83 67 44 87 102 90 48 100 80 6 88 46 18 55 58 16 98 54 23 93 11 82 36 91 25 96 33 19 64 78 77 26 71 65 51 47 62 94 49 30 85 38 9 101 69 56 66 97 61 28 59 41 29 72 92 99 13 86 35 50 45 95 32 81 20 74 84 57 27 14 31 4 60 76 24 12 63 21 10 53 52 8 5 2 89 3 42 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 53 1 -0.19 10 -0.9 11 0.14 14 0.27 15 0.37 16 0.37 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 0.55 21 0.41 22 -0.15 23 -0.15 24 -0.15 25 0.48 26 0.18 27 0.31 28 0.41 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 0.08 38 0.19 39 0.28 4 -0.79 40 0.28 5 -0.9 51 0.36 52 0.15 53 0.15 56 0.15 57 0.15 58 0.15 59 0.4 6 -0.85 60 0.4 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.4 68 0.4 7 -0.63 8 -0.62 9 -0.62 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 10 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 1 6 donor 3 8 9 25 cation 3 9 10 28 cation 4 4 6 7 20 cation 6 17 18 19 22 23 24 rings 6 26 30 31 34 35 38 rings 6 27 29 32 33 36 37 rings 6 4 11 12 13 15 16 rings 6 8 9 25 27 28 29 rings 40 0 0 0 0 0 0 0 1 26