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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 -2.5366 -4.1701 -6.3605 4.9017 7.4366 1.9455 -0.7189 -2.9195 3.4226 5.7518 1.0214 1.3248 -0.0899 0.2291 3.2438 -2.0877 -4.3523 -4.9622 4.2627 -4.8032 -5.1691 -4.858 -5.6342 5.5382 4.051 -6.0373 -6.2469 6.5836 5.1137 4.6826 -5.9037 6.3812 -4.6286 -5.6712 3.5704 7.689 0.9039 2.0716 1.5527 0.5863 -0.2769 0.3306 -0.7905 0.6642 -4.5501 -2.5551 -3.7759 -5.4448 -5.6672 -4.2489 -5.7566 3.0488 -6.4935 -6.8715 7.5834 4.8614 -6.4897 -4.0531 -6.0719 2.8767 3.2356 3.5858 8.5541 6.829 7.918 -0.0038 1.1726 2.8944 -2.7769 -1.6436 0.8392 -0.0831 0.2182 2.6173 2.4013 1.0081 0.7657 -0.043 -0.2959 1.3547 0.0415 0.359 -1.0101 0.5578 -1.7877 -3.2816 1.2478 -1.5196 1.143 -0.7588 -3.6528 -2.8228 0.3761 -1.5022 3.07 2.0771 -0.9339 1.9902 2.8099 -3.2811 -1.5471 1.7454 0.5093 0.9185 2.0144 -0.2962 -1.0407 0.1553 -1.2929 0.8374 0.166 -1.721 -1.3282 -3.5785 -3.8761 -0.9563 -1.1651 -4.6381 -3.123 0.8044 4.0832 2.196 1.8816 3.4688 -2.7149 -3.3403 -4.3055 -2.1726 -1.9085 -0.5134 -2.584 1.8266 1.4858 1.0747 1.1947 -0.9015 -1.1478 -0.3347 -1.2482 -0.6698 0.2263 -2.2321 0.1778 -2.2413 -0.8166 -1.4335 -0.4706 -0.4372 -0.3022 0.8487 0.7639 0.6149 -1.4835 -0.2472 0.1424 -0.4018 -1.4313 0.2617 0.6463 -1.1473 0.4692 0.7059 2.8404 2.6785 0.9777 2.5951 -2.4906 -2.9934 1.1814 0.1835 -3.2116 0.3549 0.987 -2.0992 -1.439 0.6064 1.2255 1.6119 1.6946 0.7022 -2.4031 0.0723 -0.4053 -2.2656 0.3151 -1.4861 -0.4299 3.7461 3.4325 1.6087 -0.0637 1.3641 2.8313 3.1677 2.873 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042A7E7200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 124.715 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.158 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 16773254919921252431 11146346 60 18202277009930055176 12107183 9 18265054643670858201 12107698 1 18058453269744685169 12596602 18 18342459261554609432 12728209 29 17894069602338791490 13560911 23 18272082803679206489 13560911 43 17774160257548051369 13782708 43 17240475906212450018 13785724 45 18051981312333514878 14118638 360 18339365291452604853 14950920 106 18412545439902714181 15183329 4 18187080676411574778 15328684 2 18272092707847463008 15361156 5 16805323275581959983 1577012 14 18410299129120868044 15799311 1 18114190730348781230 16112460 7 18262513814386922990 16993427 108 18053100911903622767 21033648 29 16200440147975020789 21130935 74 18410852175243422402 21585481 151 18342458089757382470 21814621 53 17346323657056727246 23081809 10 18335988648441906732 23522609 53 18190486963366574788 23569943 247 17749935666772627578 249057 25 18338240469862518381 3459 39 16415477134118240004 3504750 166 18335697196287614477 3633792 109 17968644000447167839 3663271 9 18411140268147479560 5104073 3 18412266159353786792 6700243 42 13479983316661030419 9555976 147 18130793334890796675 9981440 41 17346042144163276127 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 686.61 22.95 3.96 2.35 9.52 1.22 -0.59 5.4 -9.82 -4.02 -1.42 -1.38 -0.8 -7.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1484.177 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 369.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 78 56 45 61 46 50 29 77 75 54 64 76 74 26 59 40 60 38 27 23 39 48 43 62 58 68 55 18 51 24 63 13 41 72 14 6 70 71 37 57 44 65 9 7 49 52 16 73 33 66 34 25 21 28 69 5 36 3 8 15 31 32 19 67 11 35 10 20 17 22 30 2 4 12 53 42 47 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 45 1 -0.57 10 -0.62 11 0.37 12 0.37 13 0.3 14 0.3 15 0.41 16 0.69 17 0.58 18 -0.28 2 -0.15 20 0.14 21 0.14 22 -0.06 23 -0.15 24 0.31 25 -0.15 26 -0.29 27 -0.15 28 -0.15 29 0.08 3 -0.15 30 0.47 31 -0.07 32 0.08 33 -0.07 34 -0.07 35 0.28 36 0.28 4 -0.36 46 0.37 5 -0.36 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.84 7 -0.66 8 -0.73 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 3 6 9 15 cation 3 9 10 30 cation 6 18 20 21 23 26 27 rings 6 19 24 25 28 29 32 rings 6 2 3 22 31 33 34 rings 6 6 7 11 12 13 14 rings 6 9 10 15 19 24 30 rings 36 1 0 1 0 0 0 0 1 2