5265 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 49 50 51 52 53 54 55 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 22 23 24 24 25 25 26 26 27 27 28 28 29 12 22 7 13 15 10 11 14 12 13 40 8 9 12 10 30 31 11 32 33 34 35 36 37 38 39 16 41 42 17 18 19 43 44 20 45 21 46 22 47 48 23 49 23 50 24 51 25 26 27 52 28 53 29 54 29 55 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 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 49 50 51 52 53 54 55 -4.495 3.8151 -3.9523 3.2378 0.0852 4.9652 2.6125 1.9268 1.7239 1.0134 0.8241 3.8349 4.6893 -0.8533 2.62 -1.6369 3.3636 1.2076 -2.4431 2.7428 0.5869 -3.4147 1.3544 -3.7042 -3.6414 -4.023 -3.911 -4.2924 -4.2363 1.3287 2.6812 1.0815 2.3448 1.6124 0.5016 0.1193 1.419 5.0657 5.2013 5.9021 -0.3234 -1.5384 -2.3442 -1.0237 4.4479 0.5521 -1.7535 -3.0342 3.34 -0.4942 0.8709 -3.4103 -4.0643 -3.8714 -4.5444 3.5653 -2.9047 -2.6792 0.5702 -2.2457 -0.8964 -0.7753 -1.1839 -0.9098 -2.4046 -2.1492 -1.6891 0.4925 -3.3678 1.8 -3.4552 3.0106 1.9213 -2.1841 4.2467 3.1573 -1.8257 4.3201 -0.3866 0.5008 0.0029 1.8476 1.3498 2.2721 -0.3672 -1.4004 -0.0356 -0.9484 -3.3175 -2.4743 -2.0671 -3.0537 1.0226 0.828 -1.2704 -4.3166 -3.2511 -4.2896 -3.7303 3.0092 1.058 -1.354 -2.331 5.1524 3.215 5.2823 0.1942 -0.7028 2.5657 1.681 0.661 0.486 0.3893 0.0669 0.1187 0.3575 0.1617 -1.1546 1.4115 -1.0072 1.3832 0.3559 0.1855 0.1641 -0.1136 -1.1471 -0.1888 -0.2335 -1.4279 -0.3702 -0.4147 -0.3124 -0.4833 -0.0527 -1.104 1.2292 -0.8606 1.4726 0.4276 -1.5688 -1.9235 1.5483 2.3169 -0.8995 -1.9703 2.2204 1.5622 1.0661 -0.722 0.4705 0.3218 1.0108 -1.041 -2.0099 -0.1065 -0.1908 -1.6112 -2.3395 -0.4235 -0.5029 -0.6245 -2.1189 2.0532 -1.6745 2.4757 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000149100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.7562 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.677 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 15592409890997355826 1100329 8 18409443692047245044 11059048 146 17757285042995123764 11273773 38 18338239237122559829 11513181 2 18129949012950553902 11578080 2 17559936879675675370 12107698 1 18337668715416017843 12422481 6 18197751415843123562 12633257 1 18410855430369528149 12978246 48 18411983602430309545 13122387 1 18411139143161531661 13583140 156 17967812726422052875 14117953 113 17980198582731839077 14251764 38 18338802315829346473 14279260 333 17390224828745533874 14466204 15 18336817672078257682 14790565 3 17975698604522009044 1601671 61 18412262822807438110 16087824 20 18121499059801126660 17921350 177 18044359544435906221 19311894 1 18411413973497190575 19930381 70 16465296358329309383 20567600 299 18342457053857588560 21796203 349 17976859456392392760 21864079 5 18340204193313399791 22113638 7 18339359660871863653 3388396 114 17622992908912966805 5081480 168 17342975600883615239 5895379 119 18269827787124660720 6371009 1 18341033212290708599 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 562.85 10.06 5.89 1.22 3.18 3.39 -0.09 3.03 -1.47 -0.82 0.75 0.8 -0.38 -1.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1209.45 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 309.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 6 34 79 92 53 28 70 91 15 29 37 42 43 36 65 82 27 48 60 40 52 45 97 47 16 26 75 89 51 102 33 78 63 21 83 61 38 85 103 86 30 14 64 3 90 62 49 56 24 9 76 22 35 31 104 10 66 96 5 19 73 18 23 77 80 4 68 54 72 39 13 99 69 20 25 8 98 57 74 67 94 58 2 100 59 55 44 32 95 17 46 88 50 11 101 87 7 12 41 81 93 71 84 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.19 10 0.27 11 0.27 12 0.57 13 0.67 14 0.27 15 0.1 17 -0.15 18 -0.15 19 0.06 2 -0.57 20 -0.15 21 -0.15 22 0.42 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.57 4 -0.84 40 0.37 45 0.15 46 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.73 7 0.43 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 5 4 6 7 12 13 rings 6 15 17 18 20 21 23 rings 6 24 25 26 27 28 29 rings 6 5 7 8 9 10 11 rings 29 0 0 0 0 0 0 0 1 4