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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 60 61 62 63 0.0896 -1.9755 -2.2941 -0.2557 2.8967 2.8179 -3.2153 -6.1264 0.823 -2.118 4.0143 4.8875 5.9506 7.1795 -5.3527 -4.2838 -4.0715 -1.0385 0.2167 -0.1398 2.0094 2.554 1.8954 -1.6237 3.8844 5.3567 2.6149 -3.0875 6.3134 2.8843 6.1511 -4.0924 2.7602 -3.6166 -2.5141 -3.6751 -7.4819 -8.337 0.7264 2.3504 2.0566 -2.1786 -1.7829 5.3486 6.0584 7.3542 1.9368 3.0187 6.8582 5.3628 2.7301 3.5836 1.8348 3.3032 8.0496 -1.8438 -7.8055 -7.5821 -4.8823 -3.5726 -8.0147 -8.2359 -9.3909 -0.2894 -4.4144 3.2602 -2.6483 -2.5403 -0.3225 -2.1197 0.6091 -1.7204 -1.3973 1.6146 -0.411 1.9288 -0.6633 -0.5493 2.094 4.4059 -2.3887 -1.9005 -2.3413 -1.0877 -0.3233 -0.0141 -3.806 0.3295 2.1422 -1.2407 -1.3757 1.6049 2.3953 0.1143 -0.2704 3.6842 1.139 1.5817 3.2495 0.217 1.4545 -2.6698 -0.6314 1.035 -0.7055 -4.3985 3.2286 2.0338 1.8761 1.8545 2.624 2.3902 2.3779 3.4883 4.3764 4.2013 -2.6893 -0.124 1.0274 -0.3383 -0.4284 4.4428 5.2781 2.0275 2.1158 1.1883 2.0443 2.1668 -0.7544 -1.9548 -1.8257 -2.3782 -1.4902 -0.039 -0.075 0.4544 -0.0017 0.9516 -1.6402 0.9457 -0.1959 0.4134 0.8593 0.4776 1.233 -0.7912 -0.2779 0.695 2.0291 0.6507 0.5401 -0.3088 -1.6106 -0.531 0.7642 -0.4895 0.8775 -0.3408 0.3003 -0.3288 -1.0291 0.2643 0.1121 0.2833 1.8254 2.8115 2.2979 1.1979 -0.2661 -0.1735 1.7421 0.5554 -0.4142 -1.5531 -1.6887 -2.341 1.3773 0.1041 0.0254 -2.706 0.8948 -1.671 -0.7756 0.9921 1.4682 0.7178 1.1591 -0.5837 0.4035 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036AA14100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.1151 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 96.902 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17918270944503734947 11578080 2 18339099120346346358 12107183 9 18188476988076780114 13402501 40 18412541032986907945 14725015 67 18336818719660160497 14955137 171 13406787806072504722 15604295 49 18055626460253608096 15876981 60 17898852615057604799 15968369 153 17984700279588580725 15975801 100 17749954350112649212 16090146 7 16806438300617025579 18393751 57 18261398836776853139 18608769 82 18272085020430833659 19611394 137 18043819904067066675 20715895 44 18272089426518685618 21133410 90 17560235959328421160 21859007 373 18130215078207312616 24771293 8 18342459223918288093 2838139 119 18272640260511724700 3493558 16 18409452526810875156 3610482 184 18115316703765466084 392239 28 18261683661796100707 4098825 35 18059575728739028571 4144715 1 18334863844437630842 4197921 191 18114179757377265628 46194498 28 17988087664898101375 508706 21 18339092570004287372 6700243 42 17551549907446837894 7808743 9 18411975871415115867 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 719.4 16.38 4.99 1.72 5.18 0.02 0.23 11.4 -1.44 3.66 -0.98 -1.1 -1.1 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1495.337 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 413.8 Conformer RMSD 7 2012.02.08 1.2 Diverse Conformer ID List 6 2012.02.08 1 13 44 40 27 37 7 45 4 35 14 23 20 36 39 41 29 22 25 24 26 10 34 8 12 43 30 15 33 18 2 3 32 17 38 16 6 19 31 9 42 21 5 28 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.45 10 -0.65 11 -0.79 12 -0.66 13 -0.99 14 -0.85 15 -0.51 16 -0.57 17 -0.88 18 0.33 19 0.44 2 -0.38 20 0.58 21 0.12 22 -0.12 23 0.37 24 0.27 25 0.49 26 0.64 27 0.71 28 0.63 29 0.06 3 -0.08 30 0.37 31 0.6 32 0.54 34 0.14 35 -0.11 36 0.46 37 0.28 4 -0.57 42 0.37 43 0.06 49 0.36 5 -0.65 50 0.36 54 0.5 55 0.4 56 0.15 59 0.4 6 -0.57 60 0.4 7 -0.57 8 -0.22 9 -0.39 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 19 1 10 donor 1 13 cation 1 13 donor 1 14 donor 1 15 acceptor 1 17 donor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 11 12 25 cation 3 12 14 31 cation 3 16 17 36 cation 3 5 6 27 anion 4 9 18 19 20 rings 5 3 16 34 35 36 rings 6 1 9 19 21 22 23 rings 6 11 12 25 26 29 31 rings 38 3 1 2 1 0 1 0 1 8