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-1.7878 1.7799 -1.2151 0.3237 2.3873 0.9663 3.0148 3.2552 2.5586 2.5444 0.9414 2.3306 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A1945200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.137 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.767 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17837207073906647377 10985338 8 16341770341939218129 11070050 100 17910118250172224273 11411753 29 17772184216764629594 11456790 92 18337686205340401921 12166972 35 17676493800638279038 12293681 160 17401450798824461124 12516196 113 18338793425168487727 12522641 24 18126018280672315859 12741549 16 17988064596575825073 12788726 201 17619606013313841453 12988421 55 17480000326641667961 131258 43 18197241203825272262 13140716 1 17908132536414732196 133893 2 17909791604686604829 13533116 47 18264782137345789683 13540713 4 18042112302378893061 13955234 65 18196095662389217545 14028597 1 17915195704527547496 14068700 675 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18266194971317107003 5385378 56 18124322859106368081 5895379 119 16986345732298528441 613672 6 18270400473611362503 6371380 46 18116140092505302269 6376802 137 18335422301369743378 6679774 75 17827908852980982536 6697151 62 18339623587012798773 6703917 75 17542527362269075645 79837 15 17114375399681420364 9962374 69 18341888654424488951 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 603.39 13.62 6.53 1.84 12.93 9.63 -0.47 -20.09 -4.82 -8.78 -4.88 0.11 1.1 1.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1306.973 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 66 54 41 55 57 29 19 63 69 51 58 70 61 43 50 72 18 44 40 59 67 42 47 28 4 71 34 53 38 36 35 11 24 46 39 13 23 62 60 65 68 37 22 48 30 17 56 64 45 21 15 49 16 14 20 25 52 9 3 10 12 1 26 27 33 31 32 5 7 6 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 1.45 10 0.06 11 0.3 12 -0.14 13 0.1 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.01 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 0.28 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.42 48 0.42 5 -0.65 6 -0.43 7 -0.49 8 -0.98 9 0.51 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 5 6 7 9 10 11 rings 6 12 15 16 21 22 26 rings 6 13 17 18 23 24 25 rings 6 14 19 20 27 28 29 rings 31 1 0 1 0 0 0 0 1 1