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2.0371 0.9177 0.665 -0.7029 -0.4354 -1.6811 1.752 1.1681 1.9598 1.4481 -1.7401 1.7081 1.6304 2.2658 -1.1346 -2.2672 -2.7803 -2.4684 -2.3687 0.4948 1.8476 -1.126 1.7589 0.3674 0.7669 -0.5166 -2.8812 -2.864 -3.3769 2.4701 1.9375 2.0794 -1.1198 -1.0824 -1.7066 1.3177 2.5187 1.3671 0.2669 1.2963 -1.5687 -0.2403 -0.2716 -0.671 2.1648 1.4901 -0.4063 1.9191 -0.0764 2.3412 -0.0476 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041363E700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 196.0163 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 106.772 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18409731772298567518 10930396 42 17313377959192406941 11578821 258 18202002110300991809 11966995 178 18342463617564155238 12539765 74 17988932162795237270 12592606 108 8286199452755799047 12758862 56 10665228184875722790 13383668 362 17751369592885268068 13782708 43 10737290172876391892 13811026 1 18409168800806947751 14118638 360 16415206620188440107 14849402 71 18342177816654044433 15320295 40 16298100999789196135 15840311 113 18407761435431233566 15890870 6 18343022216678769176 16758388 162 18335129883607269856 17686467 74 18260268577662593795 18393751 57 18408038529045846038 18608769 82 18411136944370144315 19302320 297 18408885157810989988 19304144 158 18337669699121394941 19315958 150 18271249322684732943 20105231 36 12823297922860436485 2026 5 8070035475758437648 21130935 74 18335707079466954659 21987483 16 18113901563133454562 23559900 14 18409449156015941185 23576562 1 12750366208425356953 24771293 8 18335423461316855005 25269216 80 16486958644857582943 2851757 15 18410856547208886650 3044373 193 18130512951342571358 3383291 50 16225768523090609432 3418910 222 17560810922463319697 3918712 181 18272932756733921512 4625314 4 18341614802312848566 4874694 18 18335420124670344463 5028188 123 11024103244670727331 5109719 28 18341906211627555296 6081469 158 10809338941110052002 6201320 215 14418398959850036559 6204607 403 17917160480177384657 99344 41 18410575088963333965 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 893.83 31.96 3.75 1.52 12.59 1.15 -0.37 18.34 9.96 2.87 -0.33 0.17 -0.25 1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1890.392 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 493.1 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 54 61 49 29 75 69 39 41 60 32 81 36 38 14 15 72 58 53 9 80 37 59 11 7 62 5 77 71 10 52 57 48 35 78 68 73 33 22 8 4 65 43 45 51 3 27 63 67 46 13 40 79 47 26 20 55 34 66 21 16 56 31 6 30 2 74 50 42 24 12 28 76 25 64 44 18 82 70 23 17 19 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.68 103 0.4 104 0.4 105 0.4 106 0.5 13 0.14 16 -0.28 18 0.14 2 -0.56 22 0.14 26 -0.29 27 0.28 3 -0.56 32 0.28 35 0.28 4 -0.56 40 0.56 41 0.28 42 0.28 43 0.28 44 0.34 45 0.28 46 0.66 5 -0.68 6 -0.68 65 0.15 7 -0.68 8 -0.65 9 -0.57 94 0.4 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 21 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 3 33 38 39 hydrophobe 3 8 9 46 anion 6 10 11 12 14 15 17 rings 6 10 11 13 16 22 26 rings 6 12 14 19 23 27 29 rings 6 13 16 18 20 21 24 rings 6 18 20 31 32 33 34 rings 6 4 40 42 43 44 45 rings 46 15 12 3 0 0 0 0 1 1