2403 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 8 8 7 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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 13 13 14 14 14 15 15 16 17 17 17 19 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 28 29 29 30 18 20 10 12 14 16 19 28 18 20 39 24 51 52 8 9 12 11 18 10 21 22 13 20 31 15 19 17 32 33 16 23 27 24 34 35 36 25 37 26 38 29 40 41 42 26 43 44 30 45 46 47 48 30 49 50 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 0.1021 -3.8421 2.827 -2.1977 -2.0455 5.2099 0.7817 -0.492 1.2924 2.5752 -1.6543 1.7508 -1.9445 4.0468 -2.3778 -2.5292 3.9878 -0.7308 -1.843 -2.6768 0.7824 3.3766 -2.6566 5.2904 1.5727 2.8496 -2.947 -2.2148 -3.0755 -3.2178 1.7619 4.198 4.8853 3.7948 3.1443 -1.548 -0.2104 4.3701 -2.4976 -2.5522 6.1289 5.4903 1.1843 3.4457 -3.0598 -3.2328 -1.9059 -1.5187 -3.2921 -3.5445 6.0652 4.4502 4.123 1.8779 0.4443 -2.3981 3.337 -3.6556 1.3092 1.8031 1.2183 0.6733 1.1451 0.8248 -0.2452 -0.1149 -0.9141 -2.2634 -1.6391 3.2343 -1.1839 2.1302 1.5496 0.442 -0.4999 -2.2035 1.3236 0.7783 -3.2231 -3.6356 -1.4487 -2.7889 0.7183 0.3263 0.2129 -2.0675 -1.9342 -1.0876 1.9765 0.0144 4.2032 0.541 -1.9378 -1.7798 1.5769 0.6102 -4.2679 -4.0331 -3.4451 -4.3339 -1.1348 -3.5088 -4.0116 -3.9131 -1.0123 -1.6104 -0.4267 -1.23 -1.4175 -1.7328 -0.3316 -0.7541 0.9956 0.9072 -0.9188 -1.1826 -0.7529 -0.9686 0.426 0.0994 -1.065 -1.0712 -1.7536 -1.3547 2.2666 2.0308 1.7436 -1.6279 3.3995 3.2811 1.0284 -1.9799 2.6834 2.3291 -2.2599 -1.9613 -0.3446 -0.0729 -1.7028 -2.7907 2.3766 1.9506 -1.6873 2.0362 -0.9754 -2.6182 4.3823 4.1744 0.759 -1.9661 -3.0109 -1.5083 3.7011 3.0751 -2.1575 -2.3615 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000096300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.2091 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.081 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 17680439853043372135 11578080 2 18059288889449009545 12156800 1 15511169390781757617 12160290 23 18116412796367756925 12363563 72 17683209789053023395 12549972 3 18059282180767563392 12553582 1 17969775470298527315 12633257 1 16557651727094675827 12788726 201 17821720650825437673 13583140 156 16486414441824257689 14022347 108 18114450228283708757 14114206 34 17385718118917469655 17909252 39 18044964448220816316 17974551 9 16558205906999581258 19309040 13 13624093006988895878 19315092 285 16556473140834829630 20600515 1 15437845352416724129 20642791 239 15527436398715527220 21133410 230 17469646960182171675 23559900 14 18270386210462653140 25265897 201 17483070965843316458 3383291 50 18056468448718471143 35225 105 17604422995190932709 484985 159 17769116561225244166 70634741 139 18267603325517170198 7097593 13 17059225910708781770 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 585.72 7.97 4.63 3.27 7.21 0.74 -2.95 8.01 0.92 -1.06 3 0.43 0.01 4.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1315.463 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 313.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 51 40 8 7 27 41 53 25 20 31 52 19 28 29 39 5 6 43 24 47 35 44 30 11 48 18 15 34 12 49 23 46 4 22 9 21 36 45 2 10 50 16 37 13 26 14 17 3 42 38 32 33 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 40 1 -0.57 10 -0.15 11 0.06 12 -0.3 13 -0.05 14 0.26 16 -0.15 18 0.62 19 -0.3 2 -0.57 20 0.62 21 -0.15 22 -0.15 23 -0.15 24 0.27 25 -0.15 26 -0.15 27 -0.15 28 0.26 29 -0.15 3 0.05 30 -0.15 31 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 0.05 40 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.49 50 0.15 51 0.36 52 0.36 6 -0.99 7 -0.05 8 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 1 6 cation 1 6 donor 5 3 7 9 10 12 rings 5 4 13 15 16 19 rings 5 5 8 11 18 20 rings 6 15 16 23 27 29 30 rings 6 9 10 21 22 25 26 rings 30 0 0 0 0 0 0 0 1 3