57049403 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 8 8 8 7 7 7 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 14 15 15 15 17 17 18 19 19 21 21 22 22 23 23 24 24 25 10 11 16 20 7 35 36 14 16 38 20 44 45 8 9 26 11 27 28 10 13 12 29 30 16 17 18 31 15 20 32 19 33 34 18 37 39 21 22 23 40 24 41 25 42 25 43 46 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 7 4 8 9 26 1 1 14 5 15 20 32 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 1.6484 -0.5096 -3.1939 4.7051 -1.3478 -4.4675 4.4156 4.0027 3.3273 2.029 2.557 1.0394 3.6068 -2.7374 -3.3507 -0.3136 1.3311 2.6135 -2.6383 -3.4764 -3.0516 -1.5665 -2.3933 -0.908 -1.3214 5.3322 4.6691 4.0917 2.4105 2.2766 4.6048 -2.8123 -4.4128 -3.338 5.0972 5.424 0.5714 -1.1211 2.8423 -3.8839 -1.2343 -2.7145 -0.0723 -4.6883 -5.0271 -0.8078 0.8069 -0.8194 -3.0901 0.9859 -1.2151 -2.5155 0.4053 1.4829 -0.636 -0.3741 1.898 -1.3585 -1.8904 -0.9815 0.1332 -1.1171 -2.6006 -2.8661 1.4537 -2.2921 2.3522 1.7755 3.5727 2.9958 3.8945 -0.0676 2.3516 1.0693 2.3278 2.668 -2.1164 -0.7078 0.2568 -0.1516 0.2718 1.7024 -3.3751 -1.4769 -3.8341 2.1114 1.0856 4.272 3.2456 -1.8494 -3.3613 4.8441 0.957 1.9664 -0.9562 -1.3051 -0.159 0.8671 0.0093 1.0163 -0.0889 0.3733 0.7847 0.2908 -0.6533 0.1625 -0.6928 0.7768 -0.2706 -0.7442 -0.529 -0.0657 0.4545 -1.3616 0.6055 -1.2106 -0.2271 0.384 0.9643 2.03 -0.2135 1.5113 -1.0211 1.2218 -0.443 -1.754 -1.9179 -1.2106 -0.341 -1.1146 -1.1803 1.1105 -2.1328 1.3719 -1.8578 1.6004 0.8386 -0.1089 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0366813B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.3301 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.777 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18189893111940369539 10498660 4 18261663831283365365 10616163 171 18411418397418506852 10670039 82 18261405476912246660 12173636 292 18051686651527383589 12403259 226 18341607157434085306 12633257 1 17978220565476256396 12788726 201 18261387888335542387 128993 33 17756141185423788645 13944108 23 16244621497133854652 14081887 123 18410566284312324701 14251757 5 17836663928411359894 14363568 33 17469626442553478745 14713325 29 18410575072078916106 14955137 171 17977677725145725883 17357779 13 18265037219141428173 19930381 70 18051968418271641801 20465049 17 17403180300913755557 20600515 1 17168981351794839831 20775438 99 17479116130555968557 221357 26 18271241599684272564 22393880 68 18271251538966849230 23536364 44 17915201052383673492 23557571 272 18335421300515729511 23558518 356 18261114028330384040 23559900 14 17983290427295251490 469060 322 18337122270662901305 6287921 2 18408893940338745444 6913067 236 17984678246453916250 7399639 24 18200019780871032178 81228 2 18114188522988402227 9709674 26 18269830930655761766 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 481.94 8.33 4.68 1.2 3.84 0.98 0.06 -0.57 -0.62 -3.95 -0.41 0.05 0.21 0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1035.748 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263.2 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 39 37 68 71 57 16 79 44 59 23 33 46 42 53 32 66 31 89 49 72 69 77 30 13 41 38 12 36 20 6 7 86 55 52 26 73 2 56 5 58 61 24 25 83 87 80 22 76 84 47 29 8 14 51 21 28 78 15 3 50 60 90 64 88 75 10 62 18 63 74 27 45 85 9 34 65 82 19 17 48 11 54 40 67 70 35 81 4 43 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.36 10 0.08 11 0.28 12 0.09 13 -0.15 14 0.36 15 0.14 16 0.54 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 31 0.15 35 0.36 36 0.36 37 0.15 38 0.37 39 0.15 4 -0.99 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.37 46 0.15 5 -0.73 6 -0.8 7 0.41 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 donor 6 1 7 8 9 10 11 rings 6 19 21 22 23 24 25 rings 6 9 10 12 13 17 18 rings 25 2 2 0 0 0 0 0 1 6