46876550 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 15 15 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 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 2 2 2 2 3 3 4 4 5 5 6 7 9 11 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 28 29 29 30 31 33 6 8 9 10 7 8 11 12 21 22 19 48 20 49 23 29 54 57 21 28 30 24 27 47 30 31 28 33 32 33 32 55 56 20 21 34 22 35 36 23 37 38 39 25 29 40 26 41 42 27 43 44 45 46 31 50 51 52 32 53 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 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 1 19 4 21 20 34 2 1 20 5 19 22 35 1 1 21 3 13 19 36 3 1 22 3 20 23 37 1 1 24 14 25 29 40 3 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 -2.7808 -3.7749 1.3299 2.8851 1.7312 -1.4193 -3.1057 -2.7003 -3.9435 -2.9959 -4.9924 -4.1768 2.8301 -0.9561 4.1664 0.7358 1.0139 3.118 1.8622 0.9576 2.3969 0.3471 -0.9337 -1.5081 -0.3087 0.8833 0.3512 2.0451 -2.685 4.0949 2.8924 2.3321 0.308 1.2732 0.2327 3.2798 0.167 -0.7392 -1.6921 -1.8207 -0.1978 -0.3842 1.274 1.6915 1.0187 0.2353 -0.8198 2.4558 1.1136 -2.4159 -3.5258 4.9179 -0.744 -3.8944 2.6878 4.1021 -5.6228 1.1898 -1.0296 2.2991 2.281 4.4801 2.0375 -1.6935 0.075 2.184 0.6362 -0.1331 -2.0099 0.4691 -0.6757 -1.3072 -0.5119 -2.869 -3.9943 2.078 3.283 1.8882 3.0408 2.2192 -1.5288 -1.7364 -1.765 -1.2488 -0.5524 -0.8695 -0.0333 -1.6445 -2.8365 -1.7216 1.2065 3.3956 2.5054 3.9722 1.242 2.7365 -2.4943 -0.8985 -2.6575 -2.7824 -1.1335 -0.5076 -2.0724 0.266 2.4943 5.2179 0.1263 -0.7508 0.5729 -1.7843 2.539 -4.8483 -3.9727 0.2722 1.8806 0.2244 1.1592 -2.0905 -0.9052 1.6692 -1.091 0.7129 1.3548 3.2589 -0.3514 1.2882 0.561 -3.9162 0.7313 1.3039 1.8726 1.6934 -1.1362 -0.9719 0.2795 0.4026 0.3507 -2.8623 -1.9496 -2.8986 -4.2288 1.0148 -2.1645 0.4058 1.1138 1.5619 1.7265 -1.4448 -1.7831 0.4863 0.9513 -0.0974 -0.2452 -3.2812 -1.2538 -1.3633 -3.008 -2.5144 -4.6787 -4.9425 -3.5462 -2.9364 -0.7641 -1.795 -2.8564 0.053 1.9833 0.4419 2.0212 1.4624 0.2815 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CB478600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 25.1731 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102.14 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17389108051079552524 12156800 1 16821677153587691486 12422481 6 17558548011342554302 12539773 59 18059565932203352651 15403338 16 18336537266601261423 19319366 153 17835513100476991601 21315764 21 17762007316613432741 238 59 17536556906528157150 35225 105 17106520458474166367 445580 8 17845940748701554319 469060 322 18118093962821275920 484985 159 16960110104311088675 6287921 2 17386568093120044911 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 598.24 6.83 4.52 3.8 3.89 2.39 3.16 -1.56 -3.28 -2.31 0.31 0.77 -2.6 -3.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1238.487 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 344.4 Conformer RMSD 7 2010.09.21 1.6 Diverse Conformer ID List 6 2012.02.08 1 96 68 15 54 29 11 72 60 100 97 21 45 24 102 40 42 78 32 56 34 80 38 110 25 43 57 10 77 50 79 2 65 101 71 83 36 46 106 108 13 91 26 89 109 55 63 104 90 47 37 20 12 93 4 22 59 51 103 62 105 3 76 58 111 31 48 44 41 18 6 95 49 74 86 99 39 19 88 14 64 92 81 16 69 28 94 8 17 35 107 70 84 33 30 67 112 98 66 61 53 27 5 7 85 52 87 82 23 73 9 75 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 1.51 10 -0.7 11 -0.77 12 -0.7 13 0.05 14 -0.9 15 -0.57 16 -0.57 17 -0.62 18 -0.9 19 0.28 2 1.51 20 0.28 21 0.54 22 0.28 23 0.28 24 0.27 27 0.27 28 0.11 29 0.28 3 -0.56 30 0.04 31 0.23 32 0.41 33 0.47 4 -0.68 47 0.36 48 0.4 49 0.4 5 -0.68 52 0.15 53 0.15 54 0.5 55 0.4 56 0.4 57 0.5 6 -0.55 7 -0.55 8 -0.54 9 -0.77 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 20 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 14 cation 1 14 donor 1 18 cation 1 18 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 9 acceptor 3 13 15 30 cation 3 13 16 28 cation 3 16 17 33 cation 5 13 15 28 30 31 rings 5 14 24 25 26 27 rings 5 3 19 20 21 22 rings 6 16 17 28 31 32 33 rings 33 5 3 2 0 0 0 0 1 3