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11763715 3 18264789777659592438 12788726 201 18195226841923466459 13140716 1 18411694392317835985 13782708 43 17560792243497782270 13785724 45 18268435809430000579 13911987 19 18046612422724739765 14713325 29 18341052900246953874 14790565 3 17690280404775902656 14955137 171 18339924938708258415 15042514 8 18410012117746365163 15064981 194 18262534584864435372 15198563 99 18411987952931286084 15324884 4 17984105357972019793 15876981 60 18334583429831948340 15950262 2 15360498871415565653 17980427 26 17333369503020471487 20101258 96 18411701014750828443 21049683 271 17971762326248599718 21120745 212 18409737252766501520 21796203 349 17975729334506636195 22311459 1 18267302032421592817 23559900 14 18121775295265993499 24771750 20 17324366693275645524 283562 15 17908132193155257273 3418910 222 18337393851037638528 3534868 343 18262532489178968318 4058900 60 17689714164904464993 437815 12 18336543945201962787 497634 4 17967811643811012038 5171179 24 18266175231109188425 563151 97 17689145713367385429 5912855 24 18335703789379373490 6058803 2 18042968675940145474 613672 6 18195780046828091432 6673363 416 18338814415902707020 6700243 42 17914649157502096878 9896288 288 18050573932827634961 9981440 41 17760652464489471945 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 680.46 12.93 8.41 1.35 24.31 14.25 -0.67 -16.85 -1.88 -11.4 3.54 -0.48 -0.47 0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1492.083 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 373.7 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 25 27 37 10 32 8 19 18 17 28 44 23 31 7 33 34 43 46 15 24 13 48 42 14 6 53 12 38 39 30 47 41 35 3 49 36 5 9 52 21 51 2 50 26 20 29 45 4 40 11 16 22 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.19 10 0.21 11 0.3 12 -0.16 13 -0.33 14 0.48 16 0.41 17 0.05 18 0.58 19 -0.15 2 -0.57 20 0.28 24 -0.15 25 0.26 26 -0.14 27 -0.15 28 -0.15 29 0.08 3 -0.68 30 -0.15 31 -0.15 32 0.19 33 -0.15 34 -0.15 35 0.28 4 -0.36 5 -0.69 54 0.15 58 0.15 59 0.15 6 -0.66 60 0.4 61 0.15 62 0.15 63 0.15 64 0.15 7 0.05 8 0.16 9 0.21 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 4 17 21 22 23 rings 4 5 8 9 10 rings 5 7 12 13 15 19 rings 6 15 19 24 27 28 29 rings 6 26 30 31 32 33 34 rings 6 6 8 11 12 13 14 rings 35 1 1 0 0 0 0 0 1 1