5056 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 8 8 8 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 3 3 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 12 12 13 13 14 15 15 16 16 10 27 11 28 17 29 6 8 9 7 12 13 7 18 19 11 20 10 21 14 14 15 22 16 23 24 17 25 17 26 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 6 4 18 7 5 19 3 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 -4.8224 -4.0753 6.1976 -1.6921 2.0933 -0.2776 0.6552 -2.2117 -2.5899 -3.9662 -3.588 2.612 2.9539 -4.4652 3.9914 4.3333 4.852 0.0165 0.3632 -1.5699 -2.2097 1.9846 2.5687 -5.539 4.3838 4.9987 -4.3071 -5.0464 6.3789 -2.1445 2.5056 -0.3509 -0.2711 0.2498 -0.5029 0.461 1.0218 -1.3318 -1.1062 1.2474 -0.8691 1.1669 0.1833 -1.0708 0.9651 -0.1538 -1.5337 1.482 1.8779 -2.3416 -1.5982 2.0444 0.3521 -1.9437 1.6827 -2.9624 2.4776 -1.172 -0.3968 0.3811 0.0752 0.0448 -0.0686 0.073 -0.1185 0.2276 -0.1653 -0.1917 0.2012 0.583 -0.672 -0.0084 0.6312 -0.6238 0.0278 0.2476 -0.348 0.4193 -0.3107 1.0871 -1.1858 -0.03 1.1462 -1.0959 -0.5041 0.3328 0.5639 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000013C000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.7813 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18113896031716294869 10595046 47 18336547204748856716 10616163 171 18410857693622744047 10912923 1 18187081750174218616 11315181 36 18408040727672988104 12107183 9 17759799252045248026 12236239 1 18409449181189197802 12670546 56 18335415789967024908 13167823 11 18409165519488960790 13288520 33 18341894117168454799 13583140 156 17418082209284426814 13675066 3 17918269848838571022 13760787 5 17095249124723655700 14251718 22 18342739650105054114 14508225 48 18268695264937884757 14528608 73 18261398892505705420 15042514 8 18197498635491111215 15196674 1 18409166614594533156 15788980 27 18335706043978006498 17834072 33 18335421296283715062 17844677 252 18343026618123741216 18186145 218 16805322206166835352 18681886 176 18341610452132748818 19489759 90 18273494567887213771 200 152 18409727391310489411 20279233 1 16343705430431037540 20281475 54 18334286548670604050 20300324 65 18411419544512079513 20612939 158 17530970224203523532 20645477 56 18270965648795387073 20645477 70 18113333094637453242 21033648 29 16199857384947021746 21065198 48 18335136479695977490 21267235 1 18408892857669071019 21426921 1 18413951685684466217 21709351 56 18333446543356635732 22646028 1 18408039628187610694 2297311 6 18060430126488230821 2306618 200 18059864952501367041 23402539 116 18411696582276085085 23402655 69 18334859407393002604 23557571 272 18131357405350815725 23559900 14 18341039826382179897 29717793 49 18412825789661128302 300161 21 18334006181674038920 34797466 226 17560250244616058428 3545911 37 18342178834333725489 4214541 1 18410292501738001093 474 4 17387137674840393132 4990 188 18272660034662488046 5104073 3 18407759244269958512 542803 24 18342177765203353900 559249 180 18410570643931067714 573450 72 18410005516323342803 6327066 14 18045495310569268333 67856867 119 18336545040207263020 7495541 125 17775002452889074800 77779 3 18409731759429197536 9709674 26 18409738356367816490 9971528 1 17822009839700627340 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 332.24 12.84 1.74 0.72 5.92 0.27 0 -0.95 -0.25 -2.21 0.02 0.19 0.01 -1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 718.628 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 182.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.53 10 0.08 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.45 28 0.45 29 0.45 3 -0.53 4 0.03 5 0.03 6 -0.18 7 -0.18 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 donor 1 2 donor 1 3 donor 6 4 8 9 10 11 14 rings 6 5 12 13 15 16 17 rings 17 0 0 0 1 0 1 0 1 20