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22033318 11 17559700368184176713 22149856 69 18114198449254169481 22182313 1 17822835520865751148 2303208 19 18186522081655049431 23081809 10 17060333042067314261 23559900 14 17895192160533399884 239999 70 17821726139867248088 3004659 81 16298392370075118503 312425 54 18409456903661839355 3178227 256 18411693314966600368 345986 75 17560798797533097008 34797466 226 17458634431563148996 3663271 9 18130511920286435595 4073 2 18267586994806090723 437795 51 18410577301968692238 46194498 28 17821733815000200078 465052 167 18341051805389132870 5104073 3 18188761765176582665 54076057 127 18201726197464073482 57816373 69 18343867692984950079 5912855 24 17915166039056493927 6700243 42 16226888822344904047 6823239 73 17676203538189823156 86090 222 18041570139461432370 8863177 126 18334014981920142794 9962374 69 18200579350712189174 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 527.72 17.77 3.37 1.62 19.83 0.24 -0.22 6.39 4.24 -9.57 1.17 1.34 -0.49 3.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1151.14 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 286.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 66 43 81 85 83 69 30 7 49 21 5 88 73 33 38 65 16 50 76 13 86 44 12 75 14 24 39 72 58 36 47 54 63 8 2 27 22 80 71 45 31 57 4 56 89 26 68 25 48 79 52 9 19 74 42 34 67 93 59 6 29 15 60 91 46 77 53 41 37 20 32 92 35 84 23 28 90 40 3 82 70 64 62 11 51 18 87 78 17 10 61 55 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.34 10 0.06 11 -0.14 12 0.57 13 0.12 15 -0.15 16 -0.15 17 -0.15 18 0.31 19 0.57 2 -0.34 20 -0.15 21 -0.14 22 0.16 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 1.16 3 -0.34 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 44 0.37 5 -0.57 6 -0.55 7 -0.62 8 -0.8 9 0.2 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 donor 6 11 15 16 23 24 27 rings 6 14 18 20 21 25 26 rings 6 7 13 14 17 18 22 rings 28 1 1 0 0 0 0 0 1 9