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7.4132 7.9282 -3.5491 -3.407 -2.5279 -1.2753 -1.199 -0.6715 -0.8925 -0.5555 0.8979 1.2307 1.4653 1.0783 3.3528 3.1078 3.4326 3.6108 -4.7202 5.0718 5.6614 -4.8075 -1.7706 7.483 8.0716 8.9871 -3.8055 -3.5636 -1.824 -0.4176 -2.3522 0.3862 0.1643 2.4664 3.0274 -0.2523 0.5137 -0.0668 0.1534 -0.4093 0.0848 0.4478 1.5564 -0.7505 0.1628 -2.1486 1.7705 -1.0831 1.1517 -3.2849 3.7233 -1.3466 0.8882 -0.3609 3.9989 -4.321 -3.7021 -1.3058 0.2735 1.5972 -0.6896 0.9662 -0.8943 0.7699 -0.1985 -1.4845 0.6679 -0.9738 -0.1139 1.5079 1.011 -1.8586 2.1268 -3.3874 4.5042 -2.3194 1.6555 -0.566 5.0091 -5.3856 -4.0608 -0.8136 0.8616 -0.5467 -0.3008 -0.3926 1.1678 -0.4948 -1.65 0.7831 -1.7995 0.5531 -0.7208 0.5342 0.0504 -0.4433 0.3599 -0.0881 0.8014 0.7094 -0.1472 -0.5692 -0.0264 0.5477 -0.3086 0.0385 0.7401 0.1483 1.0061 -0.7908 -2.5835 -1.5841 1.5937 1.1486 -2.1159 -2.6015 1.5063 0.3567 -1.5634 -0.9734 1.4173 0.7833 1.1958 1.1042 -0.4224 -1.3338 -0.3694 0.8175 -0.7055 -0.0877 1.0343 0.0521 1.7429 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000ED1A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.5022 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17904764384047930581 10319926 262 18271231777753449984 10411042 1 18123469651416696847 10595046 47 18335138739608306924 10816530 145 18201446847927275305 11049842 53 18048064920138819486 11101153 10 18194123143098839420 11315181 36 18333731347043815636 11545043 162 18202278130821054354 12082328 90 18413670219682721564 12107183 9 17975688395204729618 12788726 201 18118986907585714815 12988421 55 18052261696140930569 13009979 54 18042695068557206103 13583140 156 17917708007134476490 13631057 29 18337386157648606186 14565420 104 17552379682845111049 14844126 61 18336271223367900363 14856354 85 18411984684635240614 15021287 119 16950570965288347972 15183329 4 18114176411855860914 15230672 131 18193558857827502210 15250474 111 18188475905550069994 15799311 1 18262245430728889522 15876981 60 18408608092763632804 16990350 14 17117203893608775344 17780758 139 18335138717310732727 17844677 252 18412267276836425040 17980427 26 17621027665222601141 18927931 339 18342460386620198759 20771845 35 17126466639348981035 21033648 29 17417514866260106512 21130935 74 18409721852153521394 21236236 1 18410572881582291392 21304303 172 18271246131882331663 21796203 349 17542256856701941139 21814621 53 18060127714601280186 22956985 138 17402046094661039943 23081809 10 17894633656804754028 23522609 53 17896623747066141924 23559900 14 18264760137515542497 25147074 1 17895491318165067324 255183 313 18269295503580761105 3418910 222 18119534477879180996 3504750 166 18261946359175968358 3610482 184 18041581182106342284 3633792 109 18115853119658917751 3663271 9 18408881837848340264 4073 2 18410859846197561034 4144715 1 18341620300355972144 497634 4 18259979392755239948 57527293 21 17557712653040515295 57527306 92 15575260018887187927 57634706 229 17843984558233420601 58260988 114 16516268321971363027 5969126 39 18129935793183459223 59755656 520 18335699386488794200 6700243 42 17769975498717462604 7288768 16 17558851493879195105 9981440 41 17632015235005139407 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 544.56 17.34 4.58 1.13 43.17 0.66 0.25 1.47 -2.08 -11.35 -1.33 -0.34 -0.06 -1.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1178.514 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 39 113 79 17 87 106 77 107 126 128 25 71 85 23 55 90 64 51 120 2 22 19 61 45 93 86 15 101 81 111 30 50 42 80 41 31 48 124 122 36 66 76 67 27 44 125 35 123 119 127 34 63 72 129 8 95 73 14 68 20 105 65 116 7 47 43 121 5 117 4 10 92 37 96 60 109 115 102 114 16 110 100 6 108 32 26 75 18 3 33 24 74 29 11 53 69 98 112 54 40 84 94 104 9 58 49 21 52 91 57 78 13 103 38 97 88 62 89 70 59 118 99 28 12 56 83 82 46 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.57 10 0.27 11 0.27 12 0.27 13 0.14 14 0.43 15 0.71 16 -0.14 17 0.05 18 0.16 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 0.16 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 -0.01 3 -0.81 4 -0.48 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 6 -0.62 7 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 6 acceptor 5 2 17 21 27 28 rings 6 16 19 20 23 24 25 rings 6 3 7 8 9 10 11 rings 6 5 6 14 18 22 26 rings 28 0 0 0 0 0 0 0 1 1