70521982 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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 18 19 20 20 21 21 21 22 23 23 24 24 25 26 28 28 28 29 29 29 30 30 30 13 19 25 28 26 29 27 30 11 12 13 14 15 16 17 18 19 10 11 31 32 12 33 34 35 36 37 38 14 39 40 17 41 18 42 43 44 20 22 45 22 23 24 46 26 47 25 48 27 27 49 50 51 52 53 54 55 56 57 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 20 19 45 22 21 46 3 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 -4.7565 0.3551 4.8824 6.6965 6.9571 -6.7815 -3.7352 -1.1064 -8.8218 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-2.1457 0.072 0.4553 -2.0494 -2.6001 0.8395 1.4252 1.3105 1.6007 1.1349 0.5419 1.0416 0.4421 1.7473 -1.0906 -1.7156 1.4048 3.4789 2.8038 3.4301 -3.3746 -3.4551 -2.2131 -0.8503 -0.7098 -2.0224 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434147E00000005 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 121.4868 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.683 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16443070478677875663 10816530 90 17822582685174484924 10939801 23 16009041595954132014 11386260 185 17917997179020123008 13673619 4 12535622770169467675 14117953 113 18333454231105846868 14216079 64 10231753397233287777 14251764 18 15864076481448425807 14931854 50 18202284671834946985 150020 25 18272090505019824119 15183329 4 16988847172257932817 15392192 104 13479146687011566704 15530120 55 16628535128914633325 15684393 108 12535342432778952512 1577012 14 17675922114362661587 16994733 274 17749105570296109817 1768 4 18334020480649082209 18335252 114 17988926652272684448 20105231 36 16128647571575059351 2026 5 10735873968437591797 21033648 29 18187643647940059354 21298829 104 18334014956978416925 21585481 104 17274267137061102241 21585482 111 18189058771610123980 22149856 69 7997974599937954742 22864921 267 13335009444568932473 23559900 14 18201448021138550946 23576562 1 18270953666200589517 24771293 8 17603587392814587613 3663271 9 14562536197411925449 3918712 181 18334011726778258476 44249763 50 18337658811300164727 5470011 282 16702015396719885061 5718773 13 10735878374424229205 59682541 52 17060619997263863618 6201460 15 11885189009816381628 6289498 60 16371845129254845885 6327066 14 18335701663016873735 636775 8 11240003381944264096 6712543 237 13334740116171289281 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 573.1 27.86 2.91 1.95 31.37 0.63 -0.28 -23.32 -12.13 -1.85 0.51 -2.84 -0.55 3.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1208.927 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 322.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 5 74 59 53 2 54 6 49 24 35 25 29 71 70 58 44 18 52 57 41 62 46 56 7 38 75 73 60 20 9 4 33 51 43 67 36 55 27 64 34 72 68 37 50 15 63 65 61 48 30 10 12 17 28 19 45 42 3 21 1 39 32 22 40 11 66 31 26 13 16 47 8 69 23 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.57 11 0.3 12 0.3 13 0.57 14 0.43 15 -0.05 16 -0.05 17 -0.04 18 -0.04 19 0.62 2 -0.57 20 -0.14 21 0.03 22 -0.18 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.08 28 0.28 29 0.28 3 -0.36 30 0.28 4 -0.36 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.36 6 -0.66 7 -0.57 8 -0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 5 6 9 10 11 12 rings 6 21 23 24 25 26 27 rings 6 7 8 15 16 17 18 rings 30 0 0 0 1 0 1 0 1 1