53377409 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 59 60 61 16 8 8 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 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 2 2 3 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 10 11 11 12 12 13 14 14 15 15 17 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 24 26 27 27 28 28 29 29 30 31 32 33 33 33 34 34 34 24 25 16 17 16 26 30 33 31 34 11 13 16 23 25 25 26 52 11 12 35 36 37 38 13 14 15 18 39 19 40 20 21 22 19 23 41 48 49 50 45 46 47 42 43 44 24 51 27 28 29 31 53 30 54 32 32 55 56 57 58 59 60 61 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 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 49 50 51 52 53 54 55 56 57 58 59 60 61 1.837 -7.5251 -6.7814 3.1415 7.8637 8.2545 -5.3084 0.9511 3.3434 -3.5613 -5.0593 -3.0591 -4.0892 -1.753 -3.8328 -6.5499 -8.8527 -1.485 -2.5177 -8.8516 -9.7681 -9.2736 -0.1423 0.1382 2.0473 3.8272 5.304 6.096 5.8981 7.284 7.4818 8.0759 9.2854 7.5815 -3.0934 -3.3891 -5.3766 -5.6693 -0.9711 -4.6074 -2.3301 -10.3593 -8.8354 -9.0088 -10.8081 -9.4394 -9.7326 -9.8762 -8.2782 -8.4437 -0.5287 4.0177 5.6069 5.2939 9.1573 9.5752 9.7719 9.6294 8.35 7.0516 6.9287 -3.0436 1.0578 -1.0721 1.2842 3.0367 -1.6123 0.6162 -0.6994 -0.9806 2.1685 2.0238 0.7797 -0.0853 0.3316 -1.4229 0.094 0.6309 -1.0123 -1.8827 0.089 1.8481 -0.4516 -1.509 -2.8117 -1.4025 0.3017 0.4446 -0.6646 1.6882 1.8228 -0.53 0.7136 3.1025 -2.8533 2.8795 2.4876 2.6666 2.2764 1.0244 -2.1192 -2.9298 -0.6017 -1.4356 -0.1671 1.6001 2.6446 2.2683 0.0313 0.7425 -0.9194 -3.626 -1.704 -1.6081 2.5604 0.7538 4.1403 2.4863 2.8598 -3.6052 -3.1817 -2.8155 -0.91 0.1723 0.5312 0.3023 -0.2106 0.8004 -0.1087 -0.2758 -0.3201 -0.7641 -0.4736 -0.5339 -0.1589 -0.6566 0.1023 0.2246 0.4988 -0.396 -0.0193 1.9275 0.3865 -0.4941 -0.5139 -0.8694 -0.4546 0.0406 0.1296 0.4271 -0.0848 -0.002 0.51 0.2954 -0.1104 1.008 -0.0762 -1.7966 0.3557 -1.3485 -0.9541 0.3992 0.2071 -0.4578 -0.3102 -1.5192 0.6222 1.0639 -0.6252 2.3144 2.5953 2.0332 -1.1167 -0.5514 0.6334 -0.3224 0.3739 -0.3055 -0.8741 0.9008 1.2158 0.1073 1.8867 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E798100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 120.8286 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.834 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18333733524180751931 10076449 9 10447926179474009955 10165383 225 18272369788824417055 10580692 12 18410291373095447778 10625338 131 18339918217179574616 10930396 42 17167857595710064101 11374522 155 18336551611449600317 11408170 108 14056991681404714088 11409948 8 18262811765532921475 11966995 178 18343026567459846654 12089408 11 18343017800761428871 13248334 5 18127136260022551598 14118638 360 15697731319547164818 15183329 4 17846784031534272184 15728490 51 18201998859685228327 1577012 14 18342451591281303566 15840311 113 18334014987200975910 15890870 6 18342459261744617340 16087824 20 18341896307998096744 16758388 162 18409439272947761336 16989713 51 17058921363753872631 1818759 1 12973607720713374515 18608769 82 18412262857151345707 19302320 297 18336270119319069236 19315958 150 18342746187357132351 19611394 137 18042134292152558235 20812841 46 18334011658359027074 21033648 29 18200861998599391848 21591340 7 18272927233025943143 21792938 169 17844799309166244894 23576562 1 14979374271749153785 24771293 8 18412548704848070629 24893992 56 17917986209583718635 2851757 15 18336544919657606295 395649 100 18338230583734383415 4073 2 17968659441113105186 4093350 32 16845297090014260095 4197921 191 18410575085660604928 44280117 145 17987513896170364463 445580 126 18130786733173089098 5104073 3 18190747423663599203 59682541 35 18187088369109263809 6204607 403 18060430118358168473 9953998 17 18040719182423411355 9962374 69 12757442682420564923 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 659.26 35.45 3.14 0.94 9.06 0.11 0.2 -19.2 10.28 -6.12 -0.46 0.82 0.21 -0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1416.766 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 369.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 32 73 62 51 11 34 24 5 35 47 37 78 7 77 61 50 84 23 53 10 39 44 66 18 21 64 17 25 6 85 29 41 22 72 59 54 55 46 42 65 82 12 58 52 79 26 28 43 87 56 75 48 19 67 68 86 74 20 36 38 33 69 31 60 81 9 15 88 49 57 3 14 70 16 27 63 8 83 80 4 45 13 1 71 76 30 40 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 -0.08 10 0.14 11 0.3 12 -0.14 13 0.12 14 -0.15 15 -0.15 16 0.78 17 0.28 18 0.05 19 -0.15 2 -0.43 23 0.17 24 -0.11 25 0.44 26 0.54 27 0.09 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.08 32 -0.15 33 0.28 34 0.28 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.36 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 6 -0.36 7 -0.48 8 -0.57 9 -0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 4 17 20 21 22 hydrophobe 5 1 8 23 24 25 rings 5 7 10 11 12 13 rings 6 12 13 14 15 18 19 rings 6 27 28 29 30 31 32 rings 34 0 0 0 0 0 0 0 1 3