67398014 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 16 16 8 8 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 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 2 2 3 3 4 4 5 5 6 6 7 8 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 19 20 20 21 21 22 22 22 23 23 23 24 24 24 26 26 27 27 28 29 29 30 31 31 32 32 33 33 34 14 15 25 29 11 17 12 18 13 19 14 16 17 18 19 25 30 12 13 35 14 36 15 37 38 39 40 20 21 22 23 24 25 26 27 41 42 43 44 45 46 47 48 49 50 28 51 28 52 53 30 31 32 33 54 34 55 34 56 57 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 11 3 13 12 35 2 1 12 4 14 11 36 2 1 13 5 11 15 37 1 1 14 1 12 6 38 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 -2.0787 3.0541 -2.5016 -1.1101 -3.9611 0.4583 -1.6749 -0.3952 -5.2882 2.9369 -2.5345 -1.169 -3.7249 -0.8459 -3.5753 1.3894 -2.0477 -0.7052 -4.7647 2.5652 1.1449 -2.069 -0.6911 -4.9225 2.8383 3.4966 2.0763 3.2521 3.3058 3.2049 3.5732 3.3784 3.7405 3.6448 -2.7266 -0.3753 -4.6104 -0.8885 -4.4308 -3.5473 0.2424 -1.4147 -1.703 -3.0922 -1.7131 -0.1975 -0.1241 -3.9584 -5.2936 -5.6355 4.4267 1.8878 3.9788 3.6489 3.3043 3.9478 3.7771 -2.0059 0.0794 -1.1231 0.8267 0.4449 -1.4982 0.5921 2.2262 1.5192 0.3209 -0.2517 -0.2643 -0.6153 -1.5823 -1.9382 -2.3869 -0.5633 2.0161 1.4493 -1.9502 -3.7523 -1.5888 3.0615 2.4857 -0.5403 -2.8789 -4.6813 -4.2445 1.6514 1.5827 2.8587 2.7654 4.0145 3.9707 0.7731 -0.1407 -0.7522 -2.3838 -2.0855 -2.7797 -4.1139 -2.4237 -1.1383 -1.9368 3.3125 3.961 2.7024 2.6985 3.4129 2.1325 -2.5652 -5.7445 -4.9679 2.9004 2.7427 4.9594 4.88 2.0278 -1.4848 -1.7832 0.9667 1.1702 1.3297 -3.0913 -0.7264 -0.3859 1.0804 -0.6546 0.0467 0.2447 0.7606 0.9969 0.864 -2.9394 0.4385 0.7178 0.2538 1.0099 -4.0321 1.5122 1.7887 0.0948 -0.2104 0.5456 -0.0645 -0.8229 0.5699 -1.4883 1.321 -0.7213 0.6651 -0.9993 -0.7028 -0.3921 0.0112 1.6645 0.2969 1.4941 -3.769 -4.9592 -4.1942 1.8005 1.133 2.3752 2.256 1.3431 2.5374 -0.6786 0.6624 -0.4227 -2.5705 2.4046 -1.2167 1.2451 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0404697E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.5174 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.747 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18411136930985154857 12156800 1 15597609945709807938 12422481 6 17022614308371709853 13140716 1 18334575780490387018 13642711 20 18339650052221559484 13911987 19 17975688712425706276 14790565 3 18193289704241272752 17980427 23 18196908073076328154 19319366 153 18342177807989815009 21133410 127 17894354384203412196 23559900 14 18336830792749646946 469060 322 16740575497034235114 70251023 43 18270951358706444678 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 661.34 9.02 5.88 2.53 5.28 2.06 -3.19 -6.06 0.8 -7.08 1.89 2.4 0.41 -1.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1395.897 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 371.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 26 62 37 68 36 23 22 58 74 30 69 66 72 44 25 34 47 41 60 46 11 16 33 31 45 48 8 13 71 20 38 57 50 64 17 39 3 12 65 7 67 18 43 53 19 54 9 55 49 61 10 63 51 24 29 32 5 4 42 56 2 73 59 76 6 14 28 35 70 40 21 77 75 15 78 27 52 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.46 10 -0.57 11 0.28 12 0.28 13 0.28 14 0.51 15 0.23 16 0.08 17 0.66 18 0.66 19 0.66 2 -0.08 20 0.05 21 -0.15 22 0.06 23 0.06 24 0.06 25 0.33 26 -0.15 27 -0.15 28 -0.15 29 0.04 3 -0.43 30 0.23 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.43 41 0.15 5 -0.43 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.36 7 -0.57 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 10 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 2 10 25 29 30 rings 6 1 11 12 13 14 15 rings 6 16 20 21 26 27 28 rings 6 29 30 31 32 33 34 rings 34 4 4 0 0 0 0 0 1 1