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0.1419 0.1761 -0.0577 0.1022 -0.1013 -0.0478 1.0318 0.0813 -0.7432 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0068350400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.3198 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.79 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17967534537316440721 10209105 3 18266177237856941254 10411042 1 17761492896013556831 10625338 131 18410287038924943944 10835480 77 18410290281688334631 10930396 42 16732985315777061613 11409948 8 18187094937069386233 11410812 94 14907910323468780146 11991303 11 17203044209455360150 12013929 29 18340772658348357212 125118 31 18408886256858251052 12539765 74 18201728340378942206 13248334 5 18122624951071295846 13740195 50 18334866035345140635 14394314 77 18410578362457284233 14933364 13 18408603690891125974 15064981 194 18191604144916027844 15183329 4 18343304786492261048 15198563 99 15123523475295926154 15289351 153 18342451509476237400 15357212 105 16590578897229386172 15392192 104 15068634777148956130 15419008 145 18115291308167910568 15519825 34 15936988443513852625 1577012 14 18335413556531627810 16087824 20 18409448069146862732 16758388 162 18187634779301760696 16989713 51 17345181410974128455 19302320 297 18333736809963245256 19611394 137 17824555286338780163 20105231 36 12035441719886297176 2026 5 9367350336150627485 20691028 202 18338794636702595412 20715895 44 18411702115006163452 21033648 29 18338786940463716024 21298829 104 18410858758927276613 21585482 111 18262234413779430445 23522609 53 17559966412071236601 23576562 1 16915919920885068753 23729398 52 18050295765040156054 24771293 8 18334859420003540125 2838139 119 18338794619480418094 3411729 13 18335417933478264570 3633792 109 18272939293784642618 3918712 181 18412258437161240616 4073 2 18113903792337681314 4144715 1 17825959392825956850 4169191 19 18411133603080961781 4366758 26 18412553097798800457 45377200 153 13551485730747194448 5104073 3 18187087209648092083 5718773 13 9151169848917476145 5758199 1 18407761421749993443 5937810 71 17846787286924648489 6201320 221 14188188643611331188 636775 72 18196086875092352000 99344 41 18411417319814407502 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 597.55 28.74 3.93 0.91 9 1.19 0.22 24.21 1.28 0.93 0.05 -2.16 0.65 -0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1297.364 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 329.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 82 78 68 58 83 69 75 44 56 17 55 67 84 66 79 27 73 21 54 23 76 65 25 51 62 77 70 64 60 80 85 20 61 74 63 59 71 40 72 37 35 13 81 26 47 18 39 22 1 49 41 57 28 24 14 52 11 10 15 48 45 38 36 43 19 50 12 3 46 53 16 42 4 30 6 5 29 31 7 34 8 33 32 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 38 1 -0.14 10 -0.15 11 -0.15 12 0.23 13 0.14 15 -0.15 16 0.43 17 0.05 18 -0.15 19 0.1 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 0.01 24 -0.05 25 0.54 26 -0.12 27 -0.15 28 -0.15 29 0.14 3 -0.57 30 0.14 37 0.15 38 0.15 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.6 50 0.15 6 0.14 7 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 14 hydrophobe 1 3 acceptor 1 5 cation 1 5 donor 1 9 hydrophobe 5 2 4 12 13 16 rings 6 17 18 19 20 21 22 rings 6 23 25 26 27 28 29 rings 6 7 10 11 12 13 15 rings 30 1 0 1 1 0 1 0 1 3