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22 28 66 1 1 27 2 28 23 67 2 1 10 5 13 16 51 19 2 1 19 16 56 21 22 23 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 -8.0903 -5.352 1.3699 2.7227 0.4924 2.3371 0.8411 1.3652 3.8045 -0.9245 0.8922 -0.0647 -1.0165 4.9084 4.4361 -2.0104 5.5998 6.6526 -3.3527 7.434 -4.4408 -5.8344 -4.3723 8.4993 6.4611 -6.7577 -5.2945 -6.7244 -3.581 3.1029 0.8687 2.4653 2.9166 0.6523 0.2654 1.8436 1.9242 3.3944 1.0207 -0.1675 1.4459 -0.4738 -0.027 -0.7359 -2.0034 4.5104 5.6655 5.3932 3.8064 4.6215 -1.8448 6.0982 4.8681 6.1626 7.3744 -3.5334 7.9395 -6.2499 -5.8304 8.0492 9.0588 9.2142 5.8406 7.0078 5.8018 -6.4481 -4.9044 -7.3593 -7.1834 -3.5382 -2.9805 -8.0783 -5.916 0.1834 -3.3909 1.5091 0.7579 0.5112 -0.7218 -0.84 2.8615 1.2426 1.0031 1.7148 3.3955 2.3656 0.1897 2.5319 0.3329 -0.2678 -1.3612 0.8394 -1.8181 0.1685 0.7101 -1.1483 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MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 83.9427 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.806 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10653451 467 18202286879512129510 10864689 126 18333726901579084675 11393246 34 18411984632984992622 117089 54 17913778211397773342 11963148 33 18334568023985938458 12342043 65 18272364240608132552 12422481 6 17917989503607279334 13540713 4 18339060620239236792 13673619 4 18343302535955985744 13782708 43 18342455946050963878 14117953 113 18335132090856683863 14251764 30 18410856564409627574 14556957 393 15647341779989009798 14955137 171 18342174496628162396 15131766 46 16412916509435871624 15301273 46 18272084985295563680 15352257 5 18412827971584181310 15361156 5 17749675185864538693 15510800 12 18342463629352253022 17492 89 17827641667318247667 18335252 98 18411418445501819608 18608769 82 18410291385869742230 21130935 74 18270682103311909739 21267235 1 18411135814487959220 21315759 40 16630521851709175671 21424621 283 9799693696969411676 21585481 104 15358530831543565070 21682296 61 18342744000812109334 23559900 14 18190452952263900849 23569917 315 18339643456186741887 2838139 119 8430313511503208706 3004659 81 17530962501103335940 335352 9 18113893871822102501 4073 2 17677329562598048497 4107672 100 17604426280656714485 4340502 62 14692571031230184244 437815 12 18410857663520484808 465052 167 18273497871455594804 504579 68 16805325479174735526 5104073 3 15122926522434645402 563151 248 16487249984899366782 59755656 215 18260829259351459026 636775 8 18270126709082142790 9831232 110 18411138009559334118 9896288 288 17630331835221458736 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 585.07 22.07 3.46 1.33 4.45 0.21 0.12 -21.86 -4.3 2.33 -0.5 0.82 -0.08 3.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1198.493 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 338.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 8 10 24 33 11 13 30 28 35 3 32 20 27 5 7 9 34 25 16 17 1 15 14 21 31 12 4 6 22 18 19 29 23 26 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 19 1 -0.68 10 -0.28 13 0.14 16 -0.15 19 -0.15 2 -0.68 21 -0.14 22 0.14 23 -0.14 26 0.28 27 0.42 29 -0.3 5 0.14 51 0.15 56 0.15 70 0.15 71 0.15 72 0.4 73 0.4 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 10 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 3 20 24 25 hydrophobe 5 3 4 5 6 7 rings 5 9 14 17 18 20 hydrophobe 6 21 22 23 26 27 28 rings 6 3 5 8 10 12 13 rings 29 6 5 1 2 2 0 0 1 1