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0.7693 0.6396 -2.6231 1.0317 -0.1562 1.6281 2.2834 2.4615 1.0571 -0.2333 -1.5517 -1.5715 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396767100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.1006 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.3 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18268972289526733722 10940486 97 18262245533486488228 11135926 11 18193552273384090469 11445158 3 17749402459177873253 11578080 2 16012399298381392613 12107183 9 17979930628708607707 12633046 712 17545586212571207639 12677640 9 18339921631414167643 13757389 114 18410862078963233710 13785724 45 17692543616466211710 13835254 42 17907575088182002770 14790565 3 18337954476722766432 14866123 147 18411976983511244354 15400415 2 18339361846984473881 15927050 60 18410576150222027202 16992752 21 17906181994755967820 18393751 57 18267298725238493024 19301679 30 17835797874273441922 21033648 29 18271798017214944768 21133410 171 17329369338735002394 21583282 1 17314250993206271140 21716022 299 16162367495946497826 22223350 30 18200027489963205000 22956985 138 17329151269515456542 23559900 14 16536225187901610203 3383291 50 18339636733997537930 3411729 13 18052821347305922937 3534868 343 17397833860993425212 4461854 278 18339096938497854179 5309563 4 17834675281650179382 6058803 2 18116153453906083636 6697151 62 17404841035797534791 6700243 42 17911834511020213014 70251023 43 17758956317943637954 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 754.22 13.03 12.28 1.2 18.32 20.34 0.18 -5.41 -4.16 -25.48 1.36 0.66 -0.28 -3.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1623.499 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 414.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 28 51 62 37 93 43 40 79 80 88 45 10 106 7 90 2 36 92 14 98 109 32 77 72 86 38 63 116 95 41 69 87 30 75 16 48 67 59 11 21 111 24 50 33 71 85 49 27 89 20 4 115 118 56 103 78 39 84 108 29 99 66 74 25 114 96 117 44 46 52 55 100 76 22 53 81 34 31 9 47 35 57 54 83 60 110 107 15 61 42 23 112 3 101 104 18 102 73 113 82 91 65 17 6 26 64 70 68 19 8 12 94 13 105 58 97 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 36 1 -0.68 10 0.18 13 0.3 14 -0.18 15 0.27 16 0.27 17 -0.33 18 0.48 19 0.27 2 -0.57 22 -0.15 25 0.28 28 0.69 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.06 35 -0.04 36 0.11 37 0.28 38 0.18 39 0.18 4 -0.02 5 -0.81 54 0.27 6 -0.66 67 0.15 68 0.15 69 0.15 7 0.03 70 0.37 71 0.4 8 -0.49 9 -0.41 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 15 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 donor 1 9 acceptor 5 4 9 34 35 36 rings 5 7 14 17 21 22 rings 6 20 23 24 26 27 29 rings 6 21 22 30 31 32 33 rings 6 5 10 11 12 15 16 rings 6 6 10 13 14 17 18 rings 39 1 1 0 0 0 0 0 1 2