6044842 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 8 8 7 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 3 1 1 1 2 2 3 3 3 4 4 4 5 6 6 7 7 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 19 36 21 37 5 8 12 5 6 9 10 7 11 8 22 23 13 24 14 25 15 26 27 28 29 14 30 31 16 32 17 18 19 33 20 34 21 21 35 1 1 1 1 1 2 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 11 6 26 15 32 16 2 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 5.6067 6.4289 -4.0246 -2.3217 -3.6726 -1.3969 -1.813 -3.1499 -1.9581 -4.6284 0.0209 -5.4153 -2.9183 -4.2489 0.9769 2.4109 3.3363 2.8049 4.6935 4.1622 5.1064 -1.1172 -3.516 -0.9335 -5.6759 0.2564 -6.0406 -5.5168 -5.7163 -2.6276 -4.991 0.695 3.0234 2.1046 4.4777 6.4748 6.9161 0.8272 -0.5709 1.2683 -0.3888 -0.0261 0.6173 1.9398 2.2386 -1.7391 -0.998 0.3485 1.6966 -2.7041 -2.3343 0.3926 0.1406 0.6083 -0.5585 0.3704 -0.7964 -0.3319 2.7386 3.2561 -2.0724 -0.7638 0.1301 1.1976 2.7774 1.4454 -3.7468 -3.0899 0.6449 1.1577 -0.9575 -1.3485 0.9092 -0.5185 -1.6813 0.5742 0.0328 0.1133 -0.0839 0.4241 0.533 0.3293 -0.0091 -0.3958 0.6472 -0.1624 -0.3206 -0.5133 -0.3061 -0.0776 -0.9962 1.0516 -0.7796 1.2681 0.3525 0.7739 0.405 0.135 -0.5554 1.6849 0.5835 -0.0295 -1.1834 -0.4127 -0.7553 -1.3264 -1.8808 1.7784 2.1493 -1.2548 -0.2638 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005C3CAA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 77.479 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.406 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17346877814805340224 10411042 1 18124591145019448767 10595046 47 18334859450416522084 10616163 171 18412545422528010367 10912923 1 18186519908491255552 11045977 3 17917418848197588264 11315181 36 18334573564218313056 11796584 16 18272089366716645742 12107183 9 17758671149163054466 12236239 1 18040999539885581624 12390115 104 17772762580796377905 12616971 3 17676204663397336778 13167823 11 18333168371209918178 13583140 156 17560791122420984166 13760787 19 18335139782367527114 14386348 63 17203613691937531646 14528608 73 18187933919379044580 14910302 57 18269846311218401548 15042514 8 18410857690181734635 15250474 111 18261944202775929634 15788980 27 18334017181417463570 16752209 62 18340198678385643555 17834072 33 18333733537556283764 17844677 252 18272934959613891744 17857418 61 18261105275550895266 17870717 6 18131361803671432407 18681886 176 18412542146311332880 18927931 339 18271810150697326967 19489759 90 18202560657474064313 200 152 18040997366637346232 20511986 3 18114449124519181604 20645477 70 15574985140473841114 20871999 31 18410575119381565399 21033648 144 16878229787433996590 21033648 29 16343410727039471194 21033650 10 18193302727162070356 21054139 6 18260824926014352570 21065201 7 18201719518547211858 21267235 1 18338238266939680579 21728266 224 18411691097581917778 22646028 1 18260546736317740744 2297311 6 18130517408663665925 23175994 123 16702301273906192697 23402539 116 18411412908502933173 23557571 272 18131358513436371941 23559900 14 18200865257725689224 2838139 119 16734654283737932037 29717793 49 18334579015043521302 300161 21 18260263045175075488 3004659 81 18260540169080961394 335352 9 18341045303488472471 34797466 226 17845665858110467436 4214541 1 18411135835614506153 5104073 3 18272372022176023176 542803 24 17894352172468111888 559249 180 18336260167605245259 573450 72 18408315579825861922 602551 16 18201438107995302798 67856867 119 18335419136216534108 6823239 73 18130495423095688000 7495541 125 17846495980830821152 90127 26 15985108483550396576 9709674 26 18273219672732316271 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 415.45 14 2.23 1.02 13.67 0.56 0.09 0.35 1.74 -4.28 0.07 1.38 -0.04 -1.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 918.703 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 224.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 9 7 3 2 6 4 10 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.53 10 -0.15 11 -0.18 12 0.49 13 -0.15 14 -0.15 15 -0.18 16 0.03 17 -0.15 18 -0.15 19 0.08 2 -0.53 20 -0.15 21 0.08 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.21 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.45 5 0.36 6 0.03 7 -0.15 8 0.21 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 donor 1 2 donor 6 16 17 18 19 20 21 rings 6 3 4 5 6 7 8 rings 6 4 5 9 10 13 14 rings 21 0 0 0 1 1 0 0 1 10