9880 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 56 57 58 17 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 22 23 25 26 27 27 27 28 29 29 29 24 16 28 23 26 28 7 8 18 20 11 14 30 12 13 31 10 15 16 22 11 17 32 21 33 13 23 34 35 36 15 37 38 39 40 19 26 19 41 42 24 25 43 44 45 46 47 24 48 49 50 51 25 52 27 53 54 55 29 56 57 58 1 1 1 2 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 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 8 18 20 1 1 7 6 14 11 30 2 1 8 6 13 12 31 2 1 9 10 16 15 22 2 1 10 9 17 11 32 2 1 11 7 21 10 33 2 1 12 8 13 23 34 1 1 16 2 9 19 26 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 56 57 58 3.3129 -3.2129 6.4491 -5.303 -5.3256 2.6617 1.1296 3.2595 -1.8278 -0.9902 0.45 4.609 3.3844 0.3259 -1.1547 -3.1969 -1.882 3.3186 -3.3157 2.9187 1.253 -1.9544 5.2939 2.5443 4.5196 -4.3651 -4.3357 -4.3455 -4.2208 1.0612 3.0439 -0.9233 0.4204 5.2686 3.0205 3.2525 0.3964 0.7491 -1.1975 -1.6644 -1.6579 -1.7613 -3.9253 -3.7189 3.9915 2.5732 2.4276 0.7519 -0.986 -2.475 -2.5123 4.9948 -3.8768 -3.8155 -5.3664 -4.0977 -3.3719 -5.1306 3.5541 -0.3295 -0.5592 -0.0566 0.5725 -0.4173 -0.4133 -1.7648 -0.2646 0.9074 0.9153 -1.8027 -2.2123 -1.6392 -1.5833 0.0556 2.1238 0.7971 1.5927 -0.256 2.108 -0.2282 -0.5489 2.0486 0.7098 -0.6646 -2.168 -0.0068 -0.4697 -0.4601 -2.5466 0.7901 0.9704 -2.6028 -1.5619 -3.2676 -1.7218 -2.5636 -1.7084 -2.4487 2.9367 2.5189 1.92 2.0815 -0.3248 0.7045 -1.0474 3.0728 -0.2521 0.6654 -1.0929 1.5562 -2.532 -2.5714 -2.5367 -1.5553 0.0259 -0.2089 -0.4767 -1.2173 -1.1667 1.2702 -1.4616 0.6527 0.3111 0.2555 0.8067 0.228 0.7589 -0.3975 -1.1786 0.8145 0.3864 0.1544 0.4667 -0.0575 0.2595 2.1758 0.3163 2.3566 -0.7599 -0.052 -0.6626 0.7567 0.7 -1.9098 -3.3298 -0.789 0.978 -0.8664 1.8525 -0.0733 -1.9641 -1.3876 1.9037 0.4062 -0.7025 0.8197 -0.2319 1.4817 1.1093 -0.6317 2.397 2.5707 2.7521 0.3499 2.8623 2.7149 2.7293 -1.1474 -0.2214 1.57 0.7134 -3.3552 -3.8072 -3.8777 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000269800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.5516 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.612 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 17240197716374148100 11578080 2 17095788993412104300 11595378 159 13190607322464902055 12236239 1 17703799123430106129 12403259 415 17821727260563750325 12553582 1 18412539916263353456 12616971 3 17917717923955558645 13224815 77 18187364337378647433 13583140 156 17240474819337817787 13782708 43 17676212402623066970 13944108 23 16020809385803166613 14739800 52 13912603909372085796 15163728 17 15937521551781163125 15188451 53 15195269950793792733 15537594 2 17632301142193408086 15788980 27 16917068849815416707 15799311 1 16128384804167569295 17349148 13 17918277549535623586 17357779 13 18408882906361604660 18186145 218 17967529073595852857 18681886 176 18341335565699238752 200 152 18131073718560724592 20645477 70 18335987574979592424 20775438 99 17553728009737147751 21033648 144 18337109093813915572 21033648 29 17458621250350916621 21033650 10 16225764095143175389 21267235 1 18338531792929634994 221357 26 18409169895933989449 22182313 1 18041278884606239817 22393880 68 17967809478840987067 23557571 272 17022625298997575021 23559900 14 18411981399101452936 23569914 2 15578051837069663884 24771293 8 18202557411544821592 2838139 119 15068631491535943374 341906 21 15357684293373063197 350125 39 18337684026800251153 46194498 28 17677341648245681180 463206 1 17774714354867533222 6086070 43 17749374984445392956 633830 44 18408318870140062649 9709674 26 18262526995134561602 9849439 229 14781765480670927367 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 575.2 12.27 2.59 1.92 0.24 1.35 -0.91 -2.55 -5.09 2.32 -0.13 -2.37 -0.42 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1248.811 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.14 11 0.14 12 -0.1 13 -0.2 16 0.34 18 -0.14 2 -0.43 21 -0.29 23 0.56 24 0.14 25 -0.14 26 0.45 27 0.06 28 0.66 29 0.06 3 -0.57 31 0.1 34 0.1 35 0.1 36 0.1 4 -0.57 48 0.15 5 -0.57 52 0.15 6 0.23 8 -0.19 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 9 10 16 17 19 rings 6 6 7 11 18 21 24 rings 6 7 9 10 11 14 15 rings 7 6 8 12 13 18 23 25 rings 29 8 8 0 0 0 0 0 1 4