22318930 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 43 44 45 46 47 48 8 8 7 7 7 6 6 6 6 6 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 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 9 9 10 11 12 12 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 28 29 29 29 8 28 8 11 12 13 26 16 28 42 8 9 10 10 11 13 14 15 30 31 19 20 21 17 32 18 33 17 18 34 35 22 36 23 37 25 38 24 39 24 40 41 27 43 27 44 45 29 46 47 48 2 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 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 43 44 45 46 47 48 0.013 6.7205 -1.9575 -3.2475 5.9311 0.3023 -1.7143 -0.5553 1.7687 -0.2812 -2.4786 -2.8454 -2.3749 2.3395 2.5854 4.5435 3.7268 3.9727 -4.079 -2.4661 -2.0827 -4.9333 -3.3203 -4.5539 -2.7284 -3.8556 -3.6331 6.9037 8.2997 0.3105 -3.5593 1.7184 2.1589 4.158 4.5389 -4.3994 -1.5462 -1.3783 -5.8904 -3.0315 -5.2196 6.2692 -2.5275 -4.5519 -4.148 9.0321 8.439 8.4595 2.3483 -0.7696 1.0624 -2.8534 0.4418 0.0324 -1.3338 1.2646 0.138 -1.1748 -0.2313 2.2075 -2.6537 0.8512 -0.4743 0.3396 0.952 -0.3735 2.0991 3.417 -3.599 3.2003 4.5181 4.4097 -4.8283 -4.0602 -5.0713 -0.0989 0.2401 -2.0805 -0.3258 1.3311 -1.0293 1.5103 -0.8726 1.1897 3.5343 -3.404 3.1187 5.4562 5.2667 0.9782 -5.5953 -4.1994 -6.022 -0.2195 1.3247 -0.1388 -0.2051 -1.3626 -0.0674 1.0686 0.4996 0.0797 0.0215 -0.0587 0.1899 0.104 -0.046 -0.1308 0.0557 1.244 -0.7608 0.3968 1.3476 -0.6574 -0.7729 0.4511 -0.9143 -0.833 0.3911 -0.251 -0.8402 1.1081 0.1873 -0.352 0.1073 0.2132 -0.0542 1.9965 -1.5933 2.1748 -1.4314 -1.2725 1.0147 -1.7165 -1.3398 0.8562 -0.2964 1.2959 -1.582 1.9284 0.2648 -0.5622 0.0962 1.1206 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01548F5200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.2964 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18337951307574926784 10411042 1 18049724315372128083 10940486 97 18334300876813879596 11056379 131 18409731802458401106 11062273 23 18337403707533571283 11377469 6 17604988294296799662 11411753 3 18131068269297219960 11763715 3 17902813077436341181 11796584 16 18339924815103772538 11809386 21 18334569179421272746 11991303 11 18188204308517507367 12202916 173 17267507189160783558 12788726 201 18116725199371979363 12977781 61 17987256459967341390 13140716 1 18192991745807106257 13248334 5 17257932594670861699 13540713 4 18058154193886773976 13690498 29 18268717276170308382 13757389 114 18335145254219763900 13785724 45 17906175401717826707 138480 1 16826148833656174177 13911987 19 18117543043003536733 13955234 65 17474674949810116513 14347332 77 18266465489273128062 14790565 3 17978791203511126673 14844126 61 18408887373243910267 15042514 8 18338518663800264259 15064981 194 18339377317783812484 15230672 131 18265899047912942694 15324884 4 17630866374472489456 15361156 5 18190473842488677178 15439362 3 18051411760534928206 15927050 60 18339077064977819199 16087824 20 18410292524468417031 17980427 26 17691956077940409773 1813 80 17907868649360831447 18365409 1 18410288100182611101 19427546 20 18335986445381938764 20101258 96 18266460000051657795 20505436 4 17822854156713095856 21716022 299 17246406873559007671 21796203 349 17468792991470861331 23366157 5 17328864293276528697 23559900 14 18271800212549283232 23569943 247 14260245147175712060 23929065 36 18339345478926457800 3091708 16 9416173042227682697 3103668 31 18263632005433819711 3627633 1 18265894842722474911 4058900 60 17980484455903065769 4073 2 18411136918974860822 4409770 3 18408884049524486259 44280117 145 18337675321776624796 504843 32 18188205395597757669 513202 73 18269557298453604462 57634706 229 18128835044067707569 59755656 520 18265888068947340653 6058803 2 18186518822144110904 6669772 16 18126568912385472743 6673363 416 17832722532168092436 6698420 124 17986121712005680568 6700243 42 17840064950015087956 6703917 75 18269007392394988665 6898599 12 18408892828105434492 77188 2 17905889537231194183 7970288 3 18050003599894964450 9981440 41 18192430767376023745 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 570.12 14.82 6.92 1.02 37.83 4.24 -0.07 -3.61 1.63 -19.23 0.03 0.26 0.28 1.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1256.371 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 10 3 14 8 15 5 12 6 13 9 2 4 11 7 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.57 10 -0.15 11 -0.04 12 0.12 13 0.34 14 -0.15 15 -0.15 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 0.57 29 0.06 3 -0.29 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 5 -0.55 6 -0.01 7 -0.03 8 0.62 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 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 6 12 19 20 22 23 24 rings 6 3 6 7 8 10 11 rings 6 4 13 21 25 26 27 rings 6 9 14 15 16 17 18 rings 29 0 0 0 0 0 0 0 1 2