445675 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 15 15 8 8 8 8 8 8 8 8 8 8 8 8 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 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 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 11 13 15 16 17 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 25 26 26 27 27 28 28 29 30 30 31 32 32 33 33 35 35 36 37 37 38 38 38 5 12 13 14 10 12 16 18 28 29 30 31 31 24 54 25 55 26 56 27 57 32 33 59 65 34 66 36 39 29 34 35 23 36 53 34 39 60 24 31 40 26 41 27 28 42 30 43 29 44 32 45 46 33 47 48 49 50 51 52 37 58 38 39 61 62 63 64 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 1 1 1 2 1 1 1 1 1 1 1 23 21 31 24 40 2 1 24 6 26 23 41 2 1 25 7 27 28 42 1 1 26 8 24 30 43 1 1 27 9 29 25 44 2 1 28 3 25 32 45 1 1 29 3 20 27 46 1 1 30 4 26 33 47 1 1 31 4 23 5 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 -3.5504 -1.5007 1.4515 -3.3971 -2.4738 0.3582 2.9375 -0.2271 4.931 -0.458 -4.3014 -2.7746 -4.632 -4.1441 4.7274 -0.8665 -2.522 -1.8213 3.4544 3.0188 -1.1478 4.0926 -1.6901 -0.6112 2.7687 -1.2257 3.6322 1.3638 2.835 -2.4526 -2.8698 0.8441 -3.181 3.9977 2.2348 -1.6141 2.3367 -0.8578 3.335 -2.0621 -0.0845 2.9864 -1.4992 3.7208 0.644 3.0877 -2.1597 -3.6717 0.8075 1.4741 -3.5494 -2.5317 -0.4281 -0.0951 2.3329 -0.0189 5.3938 1.495 -4.7514 4.7897 1.7057 0.2199 -1.1045 -1.1379 -5.461 -0.6562 1.068 2.5186 1.1331 -1.8145 0.1728 -1.8129 3.5035 -3.6403 2.0003 1.9857 -3.7112 1.5433 0.0023 2.1915 -1.1898 2.0103 1.1379 3.9836 -4.0503 -0.5062 0.6631 -2.6126 -0.6364 -1.5644 3.0827 -2.9002 1.8721 2.5131 0.7557 -2.6864 -0.5171 2.5435 -3.9947 -1.4125 -0.8361 1.4394 -1.984 2.7341 -2.9849 -1.0792 -1.0972 3.936 -3.4807 1.7279 3.0015 0.655 -2.2453 0.0541 3.5802 1.9778 -4.4526 -4.7043 1.0416 -2.2264 4.2503 -3.1622 1.1583 -0.1207 -4.5555 -3.2787 -2.2079 2.5498 3.2098 3.4033 0.3358 1.0581 -1.0356 -2.5689 0.4261 0.6624 -0.2335 2.3767 1.5043 0.2283 0.4068 -1.4527 -1.0808 -2.3718 -1.5942 -0.2361 1.2993 -3.9676 4.0631 -2.5138 -2.0832 -0.1403 2.2449 -0.3863 1.9203 1.3565 0.1508 0.9264 -0.1342 0.0084 0.518 0.0321 0.9504 -1.4227 -0.2632 0.3308 -1.2396 3.2928 -1.9128 3.4247 -1.4858 2.8548 0.5193 -0.4976 1.8158 -1.2178 0.6739 1.5805 -0.9301 1.4317 -1.7754 -2.1132 0.6609 -0.785 1.6366 3.131 1.6542 -0.5922 0.2577 -1.5663 -1.254 -0.0652 -2.7641 3.3928 4.3779 2.6064 -1.9988 -4.0739 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006CCEB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.9884 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 121.878 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 16910331274415417161 11285246 1 17045990716047785694 12156800 1 17031565406420439963 14251757 17 18191291698423983940 15210252 30 14437525698078550589 15219462 58 17632577162825059352 17974551 9 17344645729287208898 20764821 26 18186803590817321676 21987440 362 16307908420287456508 3380486 145 18260559947648472568 3493558 16 18343587360806564927 46939830 39 14089303454964773125 57527452 28 17403187387424775180 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 695.58 8.15 5.69 3.5 2.96 2.36 -0.93 2.99 1.1 0.3 1.98 -2.63 -3.07 1.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1416.354 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 403.9 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 100 125 2 112 53 15 46 27 92 126 94 84 79 130 105 121 118 131 76 70 3 99 110 17 22 111 63 133 44 106 119 90 28 117 89 14 123 136 96 66 54 135 83 23 45 67 137 72 35 128 20 9 114 69 127 98 120 93 36 4 11 51 13 122 104 33 97 61 75 58 116 107 42 86 113 37 91 10 47 32 25 19 43 39 74 78 40 73 85 115 80 31 65 103 64 52 132 134 24 68 138 38 108 87 55 7 41 18 29 21 60 48 59 57 49 124 16 50 12 62 71 88 101 109 102 82 77 30 56 129 34 8 95 81 26 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 1.51 10 -0.55 11 -0.68 12 -0.54 13 -0.77 14 -0.7 15 -0.57 16 -0.77 17 -0.57 18 -0.7 19 -0.57 2 1.51 20 -0.47 21 -0.73 22 -0.49 23 0.3 24 0.28 25 0.28 26 0.28 27 0.28 28 0.28 29 0.58 3 -0.56 30 0.28 31 0.56 32 0.28 33 0.28 34 0.69 35 -0.04 36 0.57 37 -0.14 38 0.06 39 0.62 4 -0.56 5 -0.55 53 0.37 54 0.4 55 0.4 56 0.4 57 0.4 58 0.15 59 0.4 6 -0.68 60 0.37 61 0.15 65 0.5 66 0.5 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 24 1 11 acceptor 1 11 donor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 21 donor 1 22 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 3 25 27 28 29 rings 6 20 22 34 35 37 39 rings 6 4 23 24 26 30 31 rings 39 9 9 0 0 0 0 0 1 6