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Szybki TK OpenEye Scientific Software 2019.06.18 129.148 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.544 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261383508159983904 10366900 7 18188223030622666298 10411042 1 18195809558029001606 10673678 19 17750813227502165732 114674 6 18260832583540140906 11595378 159 16271932558407450187 11796584 16 17095244743624977123 12107183 9 17839191714417940569 12236239 1 17561083626805165189 12516196 113 18410572877529943177 12553582 1 18341601591420168390 12596602 18 17346599707151736963 13140716 1 18195519514570962328 13402501 40 18186239545541965482 13533116 47 18342740723878494371 13540713 4 18053653691157319404 13544653 18 18262244326294046829 13583140 156 18339363075776734183 1361 2 18413108346764622275 13617811 41 15791728599482967815 13685833 64 18333453149385640651 14386348 63 17967534562458652835 14790565 3 17253440509551073788 14863182 85 18411708677669037846 15183329 4 18186796942825151657 15250474 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3421961 26 18410011031050970072 345986 75 17917706847081837777 3633792 109 18410851046062343899 4073 2 18115029714225145363 4340502 62 18342736342574431070 46194498 28 17821729467939726773 465052 167 18187080668106191176 5104073 3 18269832012913836721 5283173 99 17896312532976107717 5309563 4 18267869380695851374 59755656 215 18334014982442122346 70251023 43 18126010365058768550 8988823 20 18410009944529739175 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 523.1 14.14 3.17 1.17 21.21 0.09 0.07 4.17 0.5 -5.5 -0.13 0.67 0.37 0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1131.86 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 288 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 10 8 7 4 3 5 6 9 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.53 10 0.05 11 0.03 12 0.62 13 -0.15 14 -0.15 15 0.62 16 -0.15 17 0.3 18 0.12 19 0.37 2 -0.57 20 0.37 21 0.3 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.14 28 0.15 29 0.15 3 -0.57 30 0.15 4 -0.48 40 0.45 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.84 6 -0.48 7 0.03 8 0.12 9 0.1 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 6 18 22 23 24 25 26 rings 6 4 7 8 10 11 12 rings 6 7 8 9 13 14 16 rings 27 0 0 0 0 0 0 0 1 4