2354167 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 16 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 11 11 12 14 14 15 15 16 16 17 17 19 19 20 18 10 12 11 18 13 10 13 21 8 10 9 20 9 12 14 13 15 22 17 23 16 24 18 25 19 26 20 27 28 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 7.2997 -0.5119 4.1205 1.2954 1.2596 -1.0763 -4.6259 -2.2695 -3.534 -0.0831 3.348 -2.1661 1.861 -3.5842 4.152 5.5158 -4.8358 5.6421 -5.9825 -5.8249 1.8622 -2.9399 -2.6935 3.8275 6.3553 -4.9178 -6.9684 -6.6877 -1.0176 -2.5811 -0.8764 1.7079 -0.6488 -0.0584 -0.8728 -0.754 -0.0758 -0.9194 0.6196 -2.129 0.6201 1.3089 1.6924 1.2808 1.9145 -0.0909 1.1281 -0.2484 -1.4675 -2.8844 1.9288 2.7247 1.965 2.9973 1.5785 -0.9062 0.0555 -0.02 0.0099 -0.0287 -0.0324 -0.0142 0.0148 -0.0044 0.0059 -0.023 -0.014 -0.0059 -0.0347 0.0052 -0.0119 0.0111 0.0145 0.0249 0.024 0.0236 -0.0335 0.0002 -0.0024 -0.0255 0.0169 0.0142 0.0313 0.0308 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0023EBF700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.6333 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17762338420397034463 10674148 151 18187364312753757426 11089746 13 17632853140359584192 11646440 116 18060426828270086681 12107183 9 17831855755203641874 12166972 35 18411421747324692881 12236239 1 18186519925460043584 12596602 18 17168146783936322641 13073987 5 18264205988567328210 13167372 99 18411700963538586632 13177829 73 18412262817948098456 13402501 40 18412825776407324621 13533116 47 17560803182979600574 13785724 45 17761489197598017242 14123256 10 9223226356492130554 14251752 14 18412262822680714288 14251764 18 18407757049942264708 14933364 13 18408606963302784112 15042514 8 18120377816103238475 15183329 4 18411702063065635912 15196674 1 18410856568298484333 15531645 54 18411982455837240366 15778101 99 18341052930986698345 15927050 60 18407758144564268826 17834072 8 18413111649994516190 19141452 34 18336826485219124238 19489759 90 17203611471180905512 19611394 137 17969236693138499203 200 152 9583522010061777583 20281389 69 18334856130037965864 20645477 56 18410856590036948023 20645477 70 17131567058988635062 21033648 29 18272079547761726032 21065198 57 18267021850725475178 21236236 1 18340768247543070327 21267235 1 18408610274617009418 21279426 13 18268713801214510628 21315763 28 18410854377912655638 21315764 268 18336259128213077972 21421861 104 17895460437840806522 2297311 6 10881673586055077178 23218964 4 18410573981389305250 23402539 116 18273491295153925877 23536379 177 18410292506217390040 23559900 14 18130500942213182376 2838139 119 18343578534475029709 2916195 48 18271802458057400337 293599 30 18410293613986616811 300161 21 18272647987379338912 3004659 81 18407760331550525480 335352 9 18410856560410046710 3545911 37 18412265042624983218 38695281 34 18131350786864891647 4073 2 18041283287717871322 4214541 1 18411138064739352036 4325135 7 18272929441240130479 5104073 3 18188765175817790394 5385378 56 18267592316624134699 54446538 1 18408885143944776157 559249 180 18413105074141662246 56616090 46 18409453578798424454 59682541 35 18335148631155250339 59755656 215 18340210696268360990 59755656 520 18260824917039393295 6138700 20 18410856529601418314 6328613 192 18334864956712815092 633830 44 17749668614527717418 7226269 152 18131351895002889960 9965369 4 18410854330799689560 9981440 41 18334020480301020283 9996256 80 18341331175821052159 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 404.42 17.44 2.19 0.62 8.32 0.48 0 -3.7 -0.32 -0.64 0.01 0.08 0.02 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 845.004 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 232.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 16 20 14 17 18 23 13 24 6 12 9 21 10 15 5 7 22 3 19 8 11 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.06 10 0.44 11 -0.05 12 -0.11 13 0.71 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 -0.15 2 -0.08 20 0.16 21 0.37 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.08 4 -0.57 5 -0.49 6 -0.57 7 -0.62 8 0.17 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 hydrophobe 1 4 acceptor 1 5 donor 1 7 acceptor 5 2 6 8 10 12 rings 5 3 11 15 16 18 rings 6 7 9 14 17 19 20 rings 20 0 0 0 0 0 0 0 1 3