53364533 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 8 8 7 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 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 2 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 23 23 24 24 24 25 26 27 27 28 28 29 29 30 30 31 31 33 33 33 13 32 33 7 11 13 5 13 19 6 20 8 12 34 9 35 36 10 37 38 11 39 40 41 42 14 15 16 43 17 44 18 45 18 46 47 20 48 21 22 23 25 49 26 50 25 26 27 51 52 28 29 30 53 31 54 32 55 32 56 57 58 59 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 7 3 8 12 34 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 58 59 -4.3067 9.3629 -3.9444 -2.1972 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-1.0214 0.267 -1.9264 -0.2544 0.6505 -1.5428 0.143 1.0926 -0.4224 1.4769 -0.0381 0.9115 0.6698 -0.1569 2.2478 2.7426 3.0682 1.6028 1.8361 0.3203 1.8625 0.403 -0.0162 1.2517 0.0095 1.2591 0.6454 0.473 0.9945 -2.9368 1.6724 -2.2907 1.5373 -1.1419 2.2123 -0.5112 1.0843 0.9158 -0.4108 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E473500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.8456 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.525 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18130788949228092000 10029044 110 17702103561776643113 10554248 39 15195014799740243692 10625338 86 18131915966280431168 10930396 42 18411429419391084161 11315181 36 18409158940068536183 12104220 1 18114177536145859620 12218070 45 17749393731630416251 13560911 23 18336540603468765761 13782708 43 15791726425918019566 13911987 19 16558750071277012121 14118638 360 16272205297452498935 14849402 71 17896328089796397940 14904525 67 18201151165826671616 14950920 106 18187932836841395197 15183329 4 14273448211117859600 15289351 153 14764630803475914046 15326921 28 17533770512879847485 15461852 350 17418085538322055005 1754908 1 17749378309567992024 17780758 139 18187085070590282587 18603816 31 15936421060922404433 18643901 69 8430308036111236577 21033648 29 18059590048676906655 21095123 293 18272932769982910896 21130935 74 18040436611977268410 21133410 221 18201706380438634825 21150785 3 11239995659634984428 21756936 100 18341891892407193487 21792965 106 16987721173820057432 21796203 349 15431189909923238053 21814621 53 18270694073312423538 21867018 265 9799684909514057072 21927370 108 15502373384138813900 22149856 69 17821727192619506208 22288116 15 11959723880733725477 23522609 53 17024905668812433965 23576562 1 13757488103228692648 3103668 31 14331684982091122709 312425 54 18040157301072996986 3178227 256 16081092559153384296 3525247 154 17488457473334328153 3663271 9 18041284352278728112 3711267 37 17917714656440865920 4169191 19 15913612770113932798 437795 83 16200156439278103553 44802255 64 17418089915072954623 4616759 239 18408605885344998153 4938544 92 18343582954022692463 5104073 3 17968100875244860180 54728670 133 14707479228493215783 58083652 198 17894900871852525476 6009941 240 18408604747041494665 6201320 82 16987735506126866441 6289498 60 17416948674002023064 636775 8 12685098047471267024 6636798 310 18116160042296485323 9953998 17 17894629257782459387 999808 66 14273459162630557097 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 647.46 27.92 2.8 2.07 52.01 0.89 -1.19 12.79 16.05 -8.55 1.82 -0.81 -0.64 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1423.445 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 43 47 12 10 45 41 3 46 37 24 44 16 36 27 9 31 22 7 32 26 6 19 33 30 17 18 23 40 35 4 2 25 39 11 20 14 15 8 34 5 13 42 28 29 21 38 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.57 11 0.3 12 -0.14 13 0.64 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.3 2 -0.36 20 0.17 21 0.05 22 -0.15 23 -0.15 25 -0.15 26 -0.15 28 -0.15 29 -0.15 3 -0.66 30 -0.15 31 -0.15 32 0.08 33 0.28 4 0.56 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.42 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.23 7 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 5 4 5 6 19 20 rings 6 12 14 15 16 17 18 rings 6 21 22 23 24 25 26 rings 6 27 28 29 30 31 32 rings 6 3 7 8 9 10 11 rings 33 1 0 1 0 0 0 0 1 1