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-2.7536 -2.398 0.4245 -0.7992 0.6556 0.4025 -1.6866 2.2369 -1.5903 2.3076 0.4013 1.2075 -1.9436 2.3216 -2.0029 -1.1706 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0340E7E200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 106.7454 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.903 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 16515404066776245937 10429389 143 13758358843375883875 10674148 151 18113615690689890128 10794284 68 13551463710745487711 11456790 92 17917443033859961737 11524674 6 17704351073998909887 117089 54 17971485240956072962 11828532 37 17631446937891800843 12107183 9 18410577322863351241 12144603 126 18186811296627324572 12592606 108 18261392286793457787 12758862 56 18334856138516891016 13914758 101 16128664033055640939 14117953 113 18411138017668785717 14347424 109 18130504223568371920 14420673 8 18335140920724147947 14705955 166 16988288568622057904 14856354 85 15719398360989447187 15131766 46 16881342573202910764 15183329 4 18040991861032728325 15320294 125 18261385642679946590 15849732 13 18335419071322117125 16120349 21 18410860958103181729 19304144 158 12103578437677975699 19315958 150 18130505331854056856 21267235 1 18333172760582267496 21403212 168 18272371954147531607 21781055 127 17773061729067495969 21859007 373 18263065692089131701 23516275 137 16299234493177568249 23559900 14 18268989958806067289 23569917 315 18271526515927800671 24893992 56 18411705426964071147 3004659 81 17967532389569399420 335352 9 18410294735600900493 3383291 50 18413673508773634235 4017518 198 17703794721326765526 4098825 35 14635135777884018196 4353968 344 18412818089734144221 439807 62 18335421232571842890 444769 64 18412262848740856831 44880168 125 18201147789913292150 5104073 3 18196377146393628673 54039377 194 17968096396485617738 5470011 282 16950570978500309990 57035037 87 14117527493980880841 59755656 215 18411983529136121959 6058803 2 17837494416367502805 6138700 20 18409730660292116231 6394761 36 18131915953041750050 6679774 75 18187359973782449107 7226269 152 18130509712752619985 9896288 288 18127695915856687400 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 643.39 23.13 2.81 1.47 14.47 0.32 -0.15 4.86 -5.56 -0.7 0.66 0.89 0.13 -0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1419.02 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 346.5 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 51 25 53 6 35 29 59 48 31 33 18 28 30 47 37 12 34 43 49 60 52 32 16 44 5 3 19 57 17 54 39 56 58 21 40 14 50 11 20 24 38 45 27 2 7 26 4 13 9 46 55 36 22 15 42 23 8 10 41 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.19 10 0.03 13 -0.06 14 -0.29 15 -0.15 16 -0.15 17 0.09 18 0.03 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.48 23 -0.15 24 -0.15 25 0.63 26 -0.15 27 0.12 28 0.19 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.09 33 0.63 4 -0.65 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.5 6 -0.55 7 0.14 8 0.14 9 -0.14 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 5 acceptor 1 6 donor 3 4 5 33 anion 3 7 11 12 hydrophobe 6 18 20 21 23 24 26 rings 6 27 28 29 30 31 32 rings 6 7 8 9 10 13 14 rings 6 9 10 15 16 17 19 rings 33 0 0 0 0 0 0 0 1 4