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-2.4406 1.7321 1.754 -2.1427 -2.0927 2.0462 2.0968 0.5281 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003082500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 64.3497 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.651 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102385 1 17761773962208355509 10254770 206 18192414305252103618 11007060 377 18127687343270470577 11135926 11 18411132512285973237 11991303 11 18189619508583417620 12549972 3 17486482982837258240 12643181 29 18410576211210620052 12788726 201 17836344309582322415 14150023 24 18409720759854792544 14150023 79 18410012096498277979 14395042 70 18197786488219424369 14725015 67 18267580209749240652 14790565 3 18410005529308555630 14866123 147 18267021850198675658 15183329 4 17989211455976604972 15357212 105 17900555763281449652 15927050 60 18412823616086624519 16628084 112 18266175029362036236 19301676 85 18271258110626028478 19301679 30 17614853241660317386 19958102 18 18192413372283234214 20286276 3 17978512258929835196 20554085 129 18262250931906444894 20587220 46 12260109637234914403 21120745 212 17182513222161559069 21133410 171 16971613604117138082 23559900 14 18270676602076722408 249057 3 18410013252462146404 3383291 50 18341327894402838786 3411729 13 18340488846855897261 3418910 222 17401203370934954026 4058900 60 18341337712750909449 4073 2 18124028195029240688 4408954 64 15723931792663182443 504843 32 18189612916294063999 5385378 56 18338522920028692465 59755656 520 18340201990069134085 6371380 46 18342457054422025968 6669772 16 18411984633006377950 6698420 124 18272380809764052240 6898599 12 18048603904491512476 77188 2 17618221707089933911 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 612.89 17.03 7.25 1.17 3.83 15.1 0.15 -23.46 0.34 1.12 -1.25 -0.93 0.38 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1312.75 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 340.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 53 48 3 10 47 62 42 56 19 60 50 11 13 49 12 18 32 54 58 63 25 38 2 9 44 5 52 30 59 29 46 20 41 26 35 24 15 6 21 45 23 37 51 17 7 61 39 40 36 57 22 43 16 31 55 4 8 33 27 14 28 34 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.34 10 -0.81 11 0.27 12 0.27 13 0.41 14 0.14 15 0.28 16 -0.12 17 -0.29 18 0.57 19 -0.14 2 -0.34 20 -0.14 21 0.71 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 1.16 33 1.16 4 -0.34 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.34 50 0.15 51 0.15 52 0.15 53 0.15 54 0.5 6 -0.34 7 -0.56 8 -0.65 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 10 cation 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 21 anion 6 10 11 13 14 16 17 rings 6 19 22 24 26 28 30 rings 6 20 23 25 27 29 31 rings 33 0 0 0 0 0 0 0 1 1