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-0.9841 0.6688 -0.7012 -2.4722 -1.8872 -2.2848 -1.4787 2.2681 -1.0367 -1.5759 -1.5826 2.4796 3.1693 3.5177 0.3957 -3.8322 -3.3604 -3.2765 -0.1654 1.2612 -0.3491 0.6662 1.3538 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0315B10400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 70.5012 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.6 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17632295714056099450 10670039 82 18260841376240041884 10906281 52 18335999605045728001 11221954 11 17908410365074627304 11578080 2 17486512402951590048 12160290 23 17610084281620218265 12422481 6 18270408183072234513 12788726 201 18042111099086755096 13134695 92 18263358247648143509 13583140 156 17684377530557520579 13681431 1 18265073451512008317 14713325 29 18125996062685343088 14787075 74 17894907481553583034 14840074 17 18271526506677488724 14863182 85 17274557523820853759 14955137 171 18269279121837021542 15420108 30 17984139537369662501 15775530 1 17839469881985048158 17980427 23 18201450198449580529 1813 80 18341624714827757575 18785283 64 17753333363786850017 20600515 1 17967544466674323431 20642791 13 18337669703216129089 21033648 29 17987780999779587051 21524375 3 17185901912639697081 22182313 1 17700686264969431150 229495 10 17416108495860804151 23175994 123 18260828228463810409 23419403 2 17896859123314507925 23557571 272 18263648372504196775 23558518 356 17972599875162625754 23559900 14 17314508339103372323 283562 15 18115017502904940896 3298306 158 17684099354184927492 3493558 16 16950562224507856708 469060 322 17985232327252197502 7399639 24 18200866288934441266 81228 2 18046362837510526905 9981440 41 17410453677947873472 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 528.08 7.67 4.79 2.21 0.94 7.37 0.9 -4.6 -3.45 0.05 2.31 -0.4 -1.95 1.44 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1103.83 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 301.6 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 33 66 72 95 56 28 7 21 60 42 9 43 16 27 69 26 29 6 91 83 73 52 24 70 17 59 89 88 39 46 84 54 57 3 20 93 74 44 10 55 22 12 35 62 32 86 40 4 41 8 38 53 79 18 65 76 81 68 67 85 82 96 31 77 71 30 94 64 37 92 36 61 19 34 48 87 80 2 49 90 63 47 45 11 51 15 78 58 75 5 23 14 13 50 25 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.57 10 0.48 11 -0.14 15 0.57 16 -0.15 17 -0.15 18 -0.04 19 0.06 2 -0.28 20 -0.14 21 -0.15 22 0.14 23 -0.15 25 0.14 26 -0.15 27 -0.01 29 0.37 3 -0.57 4 -0.66 41 0.15 42 0.15 45 0.15 49 0.15 5 -0.73 56 0.15 57 0.15 6 0.5 7 0.3 8 -0.14 9 0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 5 donor 4 7 12 13 14 hydrophobe 5 2 18 23 26 27 rings 6 8 11 16 17 20 21 rings 27 1 1 0 0 0 0 0 1 2