16746500 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 62 63 64 65 8 8 8 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 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 1 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 11 12 12 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 27 27 28 29 29 30 30 31 31 32 32 34 34 34 9 16 27 33 34 7 9 15 6 8 9 35 7 11 36 12 37 10 14 38 13 39 40 13 41 16 17 42 43 44 45 18 46 47 20 19 48 22 23 21 24 21 49 50 25 51 26 52 29 30 28 53 28 54 55 56 57 58 31 59 32 60 33 61 33 62 63 64 65 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 5 6 9 8 35 2 1 6 5 7 11 36 1 1 7 4 12 6 37 2 1 8 5 10 14 38 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 62 63 64 65 1.5703 1.2335 -6.8621 1.5798 1.0819 1.7653 1.4739 1.4936 1.461 1.0263 1.4203 0.1647 1.0985 0.9166 1.8843 0.1108 -0.9943 3.3635 -2.2073 -1.1022 -2.261 4.0401 4.0611 -3.4098 5.4144 5.4353 1.0869 6.1119 -4.4243 -3.5556 -5.5847 -4.716 -5.7306 -6.9461 -0.0128 2.857 2.3006 2.5883 1.6262 -0.0159 1.4924 0.8737 -0.1726 1.3358 1.1519 1.4465 1.3923 -0.9407 -1.2213 -3.1882 3.5083 3.547 5.9411 5.9785 0.7676 0.4323 2.0771 7.1818 -4.3427 -2.8071 -6.369 -4.7675 -7.9102 -6.9418 -6.1689 -2.8891 3.338 -1.2897 -0.5272 -1.5528 -0.1904 0.5678 -2.5289 -1.8015 -1.954 0.3675 1.3293 -0.4513 -3.9305 -0.2858 2.677 0.6685 -0.2298 1.3554 3.364 2.7032 0.9869 -1.3944 0.6705 1.039 -1.3424 4.7139 -0.1257 1.3784 -0.6961 0.7197 -1.3549 -0.647 -2.6873 -1.4555 -0.3514 1.2586 -2.6186 -2.4078 -2.244 1.4357 -0.024 -3.9014 -4.4146 -4.567 -1.0988 0.6386 -0.3685 4.4081 3.2698 1.9026 -2.349 1.9865 -2.2492 5.3141 4.8448 5.0795 -0.0852 2.4361 -1.2815 1.2744 -2.4153 -3.0352 -2.8865 -3.249 -0.4482 1.1848 -1.6618 -0.4919 1.5437 1.7836 0.4792 2.644 0.0942 4.0107 3.1251 0.4298 4.1388 2.4499 -1.888 0.7852 0.0229 -2.1389 -0.0286 0.7339 0.3269 -2.0523 -2.4591 -0.4507 -2.2859 -2.6926 1.5297 -2.606 -1.0952 -0.2128 -1.5014 -0.6189 -1.2633 -1.3869 1.5659 1.8004 0.2774 2.6558 4.8088 4.1972 3.2979 5.1119 2.3385 1.5635 3.3097 -2.4801 -2.2117 -0.291 1.0016 0.3321 -1.808 -2.5314 -2.2196 -2.9422 0.671 2.3982 1.8214 -2.7882 -1.3298 0.3146 -2.0093 -0.3967 -1.7723 -0.3099 -1.9161 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FF880400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 121.8957 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 18192427700685173043 10721379 63 16879343394564143354 10940486 97 17184466521610917778 11049842 53 16687671944832783348 11069576 57 17896300442770101227 11421498 54 18187930529974614741 11621639 208 17477196597892941159 11672396 43 16844179931605873982 11763715 3 18048301267936323008 11991303 11 16516555315833978474 12156800 1 16882447629717627160 12166972 35 17242708924134637683 12788726 201 18124322593040026233 13150687 139 17458354039493716358 13673619 4 16845858979469234301 13690498 29 18413672414221372669 14068700 675 17536285082322297474 14856354 85 16900413224772688658 15775530 1 17543094706131828256 17909252 39 17917720071855756532 20505436 4 17614593357025325984 20775438 99 17770483550378145023 21927370 108 15338572531437053310 21968339 14 15936676125828213455 23559900 14 17847055597958497685 239999 70 18199454640574220241 24893989 43 17694763513537545039 25222932 49 18122595466531200191 3493558 16 16233111289479938846 3737641 26 13685474352074517908 376196 1 14346091852826557477 404807 78 17024881604976434875 4409770 3 17534658028931483994 469060 322 17344099340922924316 504843 32 15503242105298005594 57359948 33 16879878973629985143 57527358 35 17768805370034262770 58260988 114 14690077227405094526 58260988 587 16413779634288742416 59444896 2 17024290011658971090 621550 5 16773517655422977584 6669772 16 17699848724460892484 6677587 24 15214395998461942223 6703917 75 14758952018210512306 6823239 73 18131625695210314533 70251023 43 18131075973872651081 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 677.12 12.46 4.23 4.04 14.43 2.64 1.69 -1.65 -18.55 -1.41 4.22 -3.48 0.16 -3.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1481.276 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 369.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 14 11 13 19 12 6 15 3 7 9 4 16 8 5 18 17 10 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.57 10 0.14 11 -0.29 12 -0.14 13 -0.29 15 0.44 16 0.08 17 -0.15 18 -0.14 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 25 -0.15 26 -0.15 27 0.28 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.28 4 -0.66 41 0.15 42 0.15 48 0.15 49 0.15 5 0.06 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 58 0.15 59 0.15 6 0.14 60 0.15 61 0.15 62 0.15 7 0.44 9 0.57 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 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 5 4 5 6 7 9 rings 6 12 16 17 19 20 21 rings 6 18 22 23 25 26 28 rings 6 24 29 30 31 32 33 rings 6 5 6 8 10 11 13 rings 34 4 4 0 0 0 0 0 1 2