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1.908 3.6428 -1.559 0.6943 -0.4441 2.0624 2.2267 1.7594 -0.4243 -1.5181 1.2306 1.9096 -2.6166 -2.8164 -3.9805 -3.3422 -2.429 -4.2217 -3.1904 -4.045 -0.0275 -0.5516 -1.6837 -1.8715 -0.2606 1.5857 1.7713 3.6932 1.9172 0.7162 2.347 3.3793 1.0722 -0.2927 -0.5809 1.6745 1.9892 2.8903 4.4376 -2.3886 1.8384 -1.6234 0.0048 0.0769 0.4629 0.2417 -0.0868 -1.0971 -0.5915 1.6865 0.1185 0.2696 0.3854 -0.5124 0.3472 0.1926 -0.6037 -0.3608 0.5443 -1.8588 0.5591 1.6852 0.7624 -1.3453 -0.5634 1.8311 0.9012 -1.2066 -0.0834 -0.3845 -1.9573 2.01 2.1026 -2.2592 0.9023 -0.4588 0.8069 -0.4778 -1.1661 0.1818 -1.4153 2.3962 1.932 -2.9916 0.3175 2.7642 0.166 -2.0111 -1.8816 -2.732 0.4376 1.6017 0.4355 1.4789 2.4635 2.1126 1.5435 -2.2162 2.7078 0.0219 -1.2357 -2.1692 -2.1135 -2.7011 3.0117 2.2862 3.0006 1.9647 -2.9771 -2.8003 -1.8181 1.0417 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04014B7900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 158.6379 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18408605851887189451 10290309 65 18335703785110980855 10906281 52 18271818890665747171 11135926 11 18343863294975342238 11505856 67 17559422204786507008 12156800 1 16403718785958932317 12788726 201 18342172228821639906 13726171 33 17896034343992828445 13782708 43 13768189576987353240 13911987 19 18341040832042363175 14068700 675 18341048614133414572 14294032 229 18198640855893831888 14840074 17 18412273838739052643 14856354 85 18342740758059119103 15183329 4 18343016705165025366 15274700 242 18262800636402167753 15276724 80 18410294718046958820 15328829 1 18114477716401425260 18603816 31 15626220187320450468 19958102 18 18270965631372691390 21304303 64 17240770643700219652 21792964 463 17241064136533917404 21796203 349 18122661411549144073 21814621 53 16805879589589342722 23559900 14 17274539940245394834 25147074 1 18261675875284104602 2818148 4 17754187689133226167 350125 39 18411980269899691320 469060 322 17168438051654596453 504579 68 18113913645941321102 6009941 240 17095520661277853531 7226269 152 18412259528061003091 7237137 82 18409166623643696372 77296 10 17532085004060065752 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 708.31 15.38 3.73 1.99 18.29 0.46 -0.18 -1.45 -0.85 -3.1 0.16 -0.88 0.41 -1.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1526.26 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 391.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 51 11 91 13 87 55 84 86 93 57 52 17 92 54 39 78 49 10 63 50 24 81 88 70 27 97 64 20 75 62 47 43 2 96 12 40 71 44 76 61 59 4 82 72 26 95 74 41 83 29 79 45 65 58 28 14 34 60 90 94 46 42 68 23 73 53 32 80 77 33 67 37 21 15 85 36 18 25 16 35 30 56 66 6 7 19 48 9 8 38 5 22 69 3 89 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.68 10 0.37 11 0.28 12 0.41 13 -0.15 15 0.2 16 0.12 17 0.16 18 0.57 19 -0.14 2 -0.68 23 0.3 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.14 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 0.14 33 -0.15 34 0.14 35 0.14 36 -0.15 4 -0.84 45 0.4 46 0.15 47 0.4 48 0.15 5 -0.62 58 0.15 59 0.15 6 -0.48 60 0.15 61 0.15 62 0.15 66 0.15 7 0.37 73 0.15 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 3 15 21 22 hydrophobe 3 4 5 12 cation 5 4 7 8 9 10 rings 6 19 24 25 28 29 30 rings 6 20 26 27 31 33 36 rings 6 5 12 13 14 16 17 rings 36 2 2 0 0 0 0 0 1 1