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-1.2735 -2.6998 -1.988 4.2308 1.9587 1.7207 -0.3762 1.2123 1.5527 0.1509 -1.1653 0.254 0.844 -0.7958 -1.1384 -1.3201 -0.9609 1.1232 1.5295 1.8245 0.9349 -1.4895 0.2826 -0.2776 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042FBD1C00000003 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 174.7036 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.178 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 17392785938897156188 10319688 77 17907014328408674915 10483366 6 18268131219541060271 11607047 191 17387125360795017869 11763715 3 17758974996698445060 11991303 11 18333444340070321596 12156800 1 17910071959083156179 12160290 23 18123781830670975631 12608794 3 18129399201102163497 12788726 201 18191004884819157851 131258 38 15222637035558943386 14395042 70 17764022467855608113 14659021 117 18266160894118418560 14844126 61 18335418010422919144 14856354 85 16950575354861026996 15200665 1 18410568505184995648 15324884 4 17978262419985856151 15361156 5 18263936591486858670 15444296 121 18041008306658385284 15513586 35 17836659882916261280 15775530 1 17757308927450109451 16114785 44 18334009488941743258 16993438 75 18411416232907846896 18603816 31 18263906810025541198 19315092 285 16908069609113963426 21133410 90 16915097567796672075 21133665 82 18264203618103810436 3380486 145 18121229932923587129 3383291 50 18335415785656292129 3493558 16 16473716895073620513 376196 1 18046061554144627613 469060 322 17404295691035748720 4938544 92 18408884066762299804 5080951 261 18200876287296670050 5223283 242 17545869891093247687 59444896 2 17826196719644076979 9981440 41 18338238141900455713 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 815.16 12.23 7.99 2.99 39.06 0.84 -3.6 -10.44 -0.87 -13.15 3.52 -3.42 2.37 1.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1750.071 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 449 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 3 19 7 15 35 27 25 13 31 28 36 11 38 9 23 14 41 37 24 32 6 39 26 30 4 42 8 21 17 5 34 43 12 20 16 33 22 29 40 1 10 18 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 41 1 -0.18 10 -0.66 11 0.3 14 0.12 15 0.14 16 -0.14 17 0.57 2 -0.56 21 -0.14 22 0.34 23 0.57 24 0.06 25 -0.15 26 -0.15 27 0.18 28 -0.14 29 0.57 3 -0.57 30 0.06 31 0.3 32 0.3 35 0.08 36 -0.15 37 0.66 38 0.08 39 -0.15 4 -0.57 40 -0.15 41 0.28 42 0.28 5 -0.36 6 -0.65 61 0.15 62 0.15 7 -0.57 72 0.15 73 0.15 74 0.15 75 0.5 8 -0.36 9 -0.48 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 6 7 37 anion 4 12 18 19 20 hydrophobe 6 10 30 31 32 33 34 rings 6 14 16 21 25 26 27 rings 6 28 35 36 38 39 40 rings 6 9 11 13 14 15 16 rings 7 2 9 14 17 21 22 23 rings 42 3 3 0 0 0 0 0 1 2