11781523 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 29 30 31 32 33 34 35 36 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 12 12 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 11 5 6 9 6 7 16 22 7 10 8 11 14 15 12 24 13 25 16 13 26 27 17 28 18 29 20 19 30 19 31 32 21 33 23 34 23 35 36 2 1 1 1 2 1 1 2 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 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 29 30 31 32 33 34 35 36 -2.7856 1.4115 -0.121 -2.5321 0.1739 1.167 -0.7458 2.2102 2.6186 0.1476 -2.1717 2.5956 1.3123 2.6984 2.7211 -3.0633 3.7041 3.7267 4.2184 -4.29 -5.077 -3.3257 -4.593 3.544 -0.7967 3.5054 1.3229 2.3074 2.3479 4.0869 4.1271 5.0015 -4.6588 -6.0649 -2.9019 -5.1887 2.1162 1.2953 -0.3239 -1.2482 1.9205 -0.0543 0.899 -1.0572 1.9878 3.3407 1.0289 3.331 4.0192 -1.5152 -1.5591 -0.175 -2.4813 -2.5253 -2.9864 -0.0721 -1.2183 -2.3426 -2.3795 1.4258 3.8726 3.9188 5.1036 -1.1309 -1.2094 -2.8403 -2.9186 -3.7386 0.833 -1.2076 -3.2219 -3.2848 0.0436 0.0066 -0.0081 0.6067 0.0289 -0.0152 0.0194 -0.0431 0.008 0.0542 0.0345 0.0323 0.0561 -1.2642 1.1511 0.0216 -1.2913 1.1241 -0.0972 -0.5643 -0.5492 0.6022 0.0433 -0.0104 0.0722 0.0347 0.0753 -2.2032 2.1107 -2.2421 2.0539 -0.1182 -1.0316 -0.9999 1.076 0.0661 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B3C59300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 66.3167 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.623 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17546701787877921458 10411042 1 18338797819004401314 1100329 8 18266742368519287673 11056379 131 17835529215600728238 11578080 2 17459166552404973764 12107183 9 18270413672694196361 12363563 72 18339648849536225391 12553582 1 18193282896691305851 12633257 1 18341060605839879755 12788726 201 17829618262147701866 12839892 36 17907279297963516504 12969540 37 18335137626484206006 13009979 54 17917162606121950273 13140716 1 18341329972686858089 13257819 37 17539430021170800180 13533116 47 18270118045774000971 138480 1 18410573993873313042 13955234 65 18196936788837090593 14251757 5 18047482131514763678 14347424 109 18269850838815895747 14787075 74 18186242819093015506 14790565 3 17330843422085031248 14844126 61 17685774627742720506 14863182 85 17685788221256092109 14866123 147 17836367047513045531 15042514 8 17979075981217064880 15352361 1 18411135797023545695 15927050 60 17691123065255509380 17492 89 18339923818191467911 1813 80 18272091543832249566 19591789 44 17546729712725708444 20028762 73 17695064796601691686 20567600 70 18335132107625408074 20600515 1 18049978048928000304 20645477 70 18339077215554284679 20693207 138 18113614603926176447 20832881 197 18261111821197157523 21033648 29 17273394115584846131 21133410 32 16229188047899758050 21452121 199 18410009910375761600 221490 88 18336833081956425363 23184049 29 18337672997297646496 23366157 5 18260271883927899756 23557571 272 17696752165204607966 23559900 14 18410564098558729057 25222932 49 17624417876331075023 3084891 72 17761206614344975413 3091708 16 9212634760712914432 314173 41 18410296878273031759 33824 294 18122344841903390193 3421961 26 18412261761275302339 4280585 95 18264482897940932154 4409770 3 17612586726866474981 463206 1 18115589219109133987 5104073 3 18341336660784050515 5486654 36 18336560308899870619 5902787 121 18337107852578792834 59755656 215 18191022502611157565 613672 6 18268134384125121247 6138700 20 18338524157496413932 633830 44 10881693407313473706 6669772 16 17911531101561287692 6673363 416 18269570356472554606 7364860 26 18340207508901460588 7970288 3 18339641122932907639 81228 2 17767691559537088144 8863177 126 17969521449375863067 9709674 26 18336546127007737371 9841814 1 18334008402225041426 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 452.52 9 4.86 0.93 7.77 3.32 0.06 -9.02 0.71 -4.34 -0.18 -0.64 -0.62 0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1020.387 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 237.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 31 11 5 32 8 26 28 16 29 7 17 18 6 30 10 34 9 33 24 27 20 15 14 21 12 19 13 25 3 4 2 22 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.57 10 -0.11 11 0.57 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.4 17 -0.15 18 -0.15 19 -0.15 2 0.33 20 -0.15 21 -0.15 22 0.16 23 -0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.62 5 -0.2 6 0.13 7 0.14 8 0.05 9 -0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 4 acceptor 3 2 3 6 cation 5 2 3 5 6 7 rings 6 2 5 9 10 12 13 rings 6 4 16 20 21 22 23 rings 6 8 14 15 17 18 19 rings 23 0 0 0 0 0 0 0 1 1