24893807 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 66 8 8 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 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 1 1 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 20 20 20 21 21 22 22 22 23 24 24 25 25 26 26 26 27 27 27 28 28 28 29 29 29 13 27 16 55 19 56 23 29 25 63 10 21 26 8 9 10 16 12 17 30 14 15 31 11 32 13 14 33 13 19 34 20 35 36 21 22 25 24 37 18 38 39 19 23 40 41 23 42 43 44 45 24 46 47 48 49 50 51 52 28 53 54 57 58 59 60 61 62 64 65 66 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 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 1 7 8 10 9 16 2 1 8 7 12 17 30 3 1 9 7 14 15 31 3 1 10 6 7 11 32 1 1 11 10 13 14 33 1 1 12 8 13 19 34 3 1 13 1 11 12 20 1 1 15 9 22 21 25 2 1 16 2 24 7 37 2 1 18 17 19 23 40 1 1 19 3 12 18 41 3 1 23 4 20 18 48 2 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 66 -1.7801 0.7601 -2.9934 -4.4945 4.1783 1.675 0.7435 -0.619 1.674 0.4602 -0.0282 -1.4855 -1.4602 0.9588 3.0594 1.4512 -1.632 -2.9863 -2.8986 -2.5492 2.8407 3.7152 -3.1105 2.9084 4.0298 1.4038 -1.7609 2.5899 -4.65 -0.3495 1.7815 -0.3201 0.0447 -1.1528 1.6261 0.4778 1.414 -1.3609 -1.7169 -3.8034 -3.6791 -2.18 -3.4107 2.7489 3.7546 3.8483 4.7191 -2.5921 2.9836 3.3551 3.6745 5.0131 0.5495 1.1421 1.1757 -2.8295 -2.4104 -2.1103 -0.7586 3.4262 2.9438 2.2936 4.8016 -5.7207 -4.2298 -4.1956 -0.1332 -0.2538 -3.1062 0.9907 -2.1008 1.6519 -0.651 -1.4651 -1.016 0.8219 0.6212 -1.3823 0.0314 -0.4155 -0.321 -0.8973 -1.1157 -0.8614 -1.7332 0.976 1.224 -0.8102 0.624 -0.4677 -0.6987 3.0744 1.1126 3.9196 2.3814 -2.5236 -2.1025 1.2444 1.5651 -2.1429 0.0746 -1.2046 -1.9767 -0.2579 -1.9742 -1.167 -1.5172 2.0095 1.0006 1.5941 1.6782 -1.8996 -0.38 1.2218 0.6024 -0.9562 -0.3881 -0.2406 3.3661 3.3148 -0.5319 -3.6273 1.0129 1.9917 1.3057 3.855 3.6377 4.9735 -2.3285 2.6041 2.6698 2.9716 2.6748 -3.089 -0.1758 -0.7019 1.5286 -0.4052 -0.6446 -0.6276 0.5674 -0.257 1.2074 0.6571 1.2769 1.8006 0.3939 -2.0209 -1.7482 -1.0625 0.1818 0.7136 0.3864 -0.9128 -0.6738 -2.1422 1.535 -0.2223 3.3413 -0.6547 -0.9266 -0.7611 0.6627 -0.8949 1.7536 1.3738 2.5136 2.3863 -2.2197 -2.3623 -2.4267 -1.7257 0.9184 0.6743 1.3975 1.4159 -0.0157 -0.8906 -1.0213 -1.4342 -2.3699 -3.0186 2.5208 1.378 -0.8456 0.8146 -3.923 0.6286 4.2179 2.7973 3.7385 0.0482 -1.6523 -0.6979 2.2392 -0.9434 -1.8953 -0.1256 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017BD96F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 153.8972 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 67.504 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 15213870268509478329 10863032 1 18263351659036143911 10906281 52 17060617806851752681 10948715 1 18334850649928429277 11578080 2 17314250992921128108 12011746 2 16271913927150491186 12156800 1 16536213101426068715 12788726 201 17608076582294079264 13009979 54 18060142076349262770 13134695 92 18114175303290223964 13224815 77 16916796205259818086 133893 2 18193013718654609816 13583140 156 18041857180493407073 14223421 5 18048042053505808343 14787075 74 7997101609132227323 15163728 17 17462302531598717484 15219462 58 17678476348392670811 15238133 3 18042686104807732044 15295992 7 17821733823210702777 16945 1 18269856232244818394 17349148 13 17846219925511922515 17980427 23 17846495920348169592 18981168 100 18056509285414447501 19930381 70 17253425116614631325 20600515 1 18270105834543629560 20691752 17 17911817772609233427 20715895 44 18129090131445637953 21033648 29 16588286273298105413 22907989 373 17560256819862796457 23419403 2 16038884875404577043 23559900 14 17988648471799868014 2748010 2 16844750636993292230 3286 77 17968646237381251966 3380486 77 18267582403543787666 3797600 57 17552365788029074654 394222 165 17836355318020982016 484985 159 17467884413131310306 9981440 41 17538836288659598248 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 562.48 7 2.85 2.49 1.44 2.09 -0.71 0.39 0.56 -0.2 0.74 -0.1 0.04 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1238.55 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 299.2 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 19 1 -0.56 10 0.27 13 0.28 16 0.28 19 0.28 2 -0.68 21 0.27 23 0.28 25 0.28 26 0.27 27 0.28 29 0.28 3 -0.68 4 -0.56 5 -0.68 55 0.4 56 0.4 6 -0.81 63 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 cation 6 7 9 15 16 22 24 rings 8 6 7 9 10 11 14 15 21 rings 8 7 8 9 10 11 12 13 14 rings 8 8 12 13 17 18 19 20 23 rings 29 12 8 4 0 0 0 0 1 1