54736038 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 37 38 39 40 41 42 8 8 8 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 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 12 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 10 38 11 16 42 8 11 13 6 7 24 25 10 11 12 26 27 9 14 10 15 16 28 29 19 20 17 30 18 31 32 33 18 34 35 21 36 22 37 23 39 23 40 41 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 1.6547 0.7832 7.0003 -0.9619 2.7166 1.3091 3.4806 -1.4092 -0.5119 0.8696 0.3619 4.9147 -1.9058 -2.69 -0.9373 5.6846 -3.0954 -2.2226 -3.0113 -1.719 -3.9301 -2.6376 -3.7432 3.2663 2.6944 2.9843 3.4979 5.4413 4.9166 -3.4053 -0.2694 5.2042 5.7519 -4.0915 -2.5315 -3.1656 -0.8675 2.5704 -4.789 -2.4932 -4.4582 7.4673 -3.0007 1.6724 1.5475 0.2398 -0.228 -0.6207 0.2894 -1.0997 -2.1621 -1.8812 0.5342 0.6551 1.3171 -1.3963 -3.4853 1.2152 -2.7116 -3.7582 1.3241 2.3579 2.3721 3.4059 3.413 -1.0595 0.5387 1.1695 -0.4772 -0.2236 1.3938 -0.6154 -4.329 2.1201 0.4765 -2.9124 -4.7834 0.5303 2.3625 -2.7376 2.3795 4.2155 4.2292 1.9011 0.6721 0.6906 -0.5959 0.1164 1.0045 0.6405 -0.2078 -0.1394 0.0645 0.483 0.467 0.1709 0.056 -0.6492 -0.1696 -1.0169 -0.8819 -0.6307 0.9065 -0.8536 0.8476 -0.9125 -0.0619 1.4572 1.7902 -0.6335 -0.993 0.564 0.9822 -0.8915 -0.0101 -1.4025 -1.822 -1.2651 -0.8104 1.6331 -1.5292 0.8483 1.5122 -1.6219 -0.1077 -1.3721 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034334A600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.6346 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.544 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18270972258312504985 10411042 1 17834396000668878114 10493431 412 18411423869117398505 10871710 139 18335422408347967879 10967382 1 17261018928031571987 1100329 8 18267022950411319161 11101153 10 17976263761988419812 12107183 9 18118673328598833458 12390115 104 18271537415514879008 12553582 1 18194105542111740379 12788726 201 18264198270036629762 12954195 1 18271810154870682342 13140716 1 17978210979389366259 13540713 5 18263627516338777530 13583140 156 16591387849090696411 138480 1 16899332340153758123 14251764 75 18125168129876480441 14508225 48 18053093210129364663 1454969 45 18410294693026085265 14713325 29 18336553810245541066 14790565 3 18053672369258413992 15230672 131 18265340513343969118 15289351 153 17828775277346502668 15463212 79 18333445439581682456 15842332 3 17969200322986281778 16087824 20 18411135867050992215 16945 1 18268411577251312467 17134986 127 18050284769442732638 18785283 64 17761212116181952099 19591789 44 18196932171979615259 20101258 96 18119541082772880768 20871999 31 18342175605051140308 21033650 10 18263667168146143564 21120745 212 18121791778975474221 21236236 1 18341051908330489322 22122407 14 15502366868509811230 2255824 54 17550099260925473043 22907989 373 18263904657429034647 23227448 37 18410859871476884772 2334 1 17618204548590325379 23557571 272 18130797801809979364 23559900 14 18053939838931873544 238 59 16963190944924436117 25147074 1 18187912981339662778 2748010 2 18124874564956656227 283562 15 18265325282287254306 350125 39 18411700997940549145 3610482 184 17969244351107502900 3729539 64 17621625820917797110 394222 165 17972033630869120808 458136 41 17982454798104051481 5048184 11 18338232661474459872 5252454 2 18339638936873012832 5283173 99 18341896355268714608 59554788 170 17982164827407618578 59755656 520 17916607348571111072 6034566 193 18335135337446128541 6327066 14 18262514788769733612 633830 44 17556862417051494437 7808743 9 18409448077203754952 81228 2 18194949950024936091 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 450.74 9.43 4.97 1 19.72 2.03 0.02 -8.67 2.09 -6.06 1.01 -0.01 -0.18 -1.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 972.679 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245.4 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 9 11 8 10 5 3 7 4 2 6 14 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.53 10 0.05 11 0.62 13 0.12 14 -0.15 15 -0.15 16 0.28 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.68 30 0.15 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.15 4 -0.29 40 0.15 41 0.15 42 0.4 5 0.14 6 -0.12 8 0.12 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 2 acceptor 1 3 acceptor 1 3 donor 6 13 19 20 21 22 23 rings 6 4 6 8 9 10 11 rings 6 8 9 14 15 17 18 rings 23 0 0 0 0 0 0 0 1 3