9562055 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 16 16 7 7 7 7 7 7 7 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 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 3 4 4 4 5 6 7 7 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 21 21 22 22 23 23 24 24 25 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 38 11 19 12 20 5 13 47 6 14 48 19 20 9 19 10 20 27 28 12 39 40 41 42 15 16 17 18 21 43 22 44 23 45 24 46 25 49 25 50 26 51 26 52 53 54 29 30 31 32 33 55 34 56 35 57 36 58 37 59 37 60 38 61 38 62 63 64 1 1 1 1 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 5 -1 3 19 7 1 2 1 6 -1 4 20 2 8 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 58 59 60 61 62 63 64 -1.679 1.2822 -1.3929 3.5361 -1.1225 3.1305 -3.1414 0.9299 -2.9132 0.6665 -0.0844 -0.3012 -0.5215 4.8989 0.6441 -0.8196 5.8593 5.2948 -2.0022 1.8444 1.5114 0.0478 7.2153 6.6507 1.2132 7.6109 -4.0752 -0.2518 -4.9961 -4.3084 -0.2604 -1.1551 -6.1502 -5.4625 -1.1725 -2.067 -6.3833 -2.0757 0.5764 0.3754 -0.8952 -0.8492 0.9082 -1.7275 5.5873 4.5562 -2.2317 2.8559 2.4193 -0.1849 7.9636 6.9589 1.8886 8.6667 -4.8428 -3.5968 0.4424 -1.1565 -6.8649 -5.6436 -1.1735 -2.7713 -7.2811 -2.7848 -0.0205 2.8504 -2.2769 1.0639 -1.6722 1.7985 -0.4934 1.353 0.4521 2.1476 0.7798 2.0514 -3.2346 0.8585 -3.5792 -3.8428 1.4137 0.0994 -0.803 1.9194 -4.5316 -4.7951 1.2098 -0.1043 -5.1395 0.4508 0.7486 1.5543 -0.2598 2.051 0.1698 2.3494 0.0343 2.3449 -0.4196 1.7599 1.3366 0.3753 0.0739 1.0162 2.763 1.877 -3.1249 -3.5878 2.01 -0.3387 -2.0392 0.6487 -4.7998 -5.2693 1.6418 -0.6952 -5.8811 0.2921 -1.2919 2.8429 -0.4834 3.4286 -0.7515 3.3588 -1.4948 2.3785 1.5652 -0.0835 -3.992 -2.496 -0.871 0.0895 -2.0449 -0.9655 -1.7358 -0.2438 -0.9487 0.6862 -3.6431 -2.835 -0.3333 0.3463 -1.0179 0.8862 -0.4994 1.4477 -2.4424 -1.1019 -0.4828 1.4212 -0.2436 1.7035 0.7368 0.8578 -0.2167 1.5686 0.0679 0.225 1.7387 2.2743 0.7939 0.9511 2.6142 3.1498 1.2356 3.3197 -3.1296 -4.6091 -3.4204 -1.9071 -1.9691 1.4266 -1.3661 2.1143 -0.3533 0.7164 -1.0152 2.3702 -0.9018 2.5611 1.1533 1.0569 -0.2374 0.0063 1.228 2.1465 1.0204 1.2957 2.7596 3.6981 1.8023 4.0024 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0091E7C700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 113.651 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.672 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12608794 3 18262508299506380236 14020679 6 18059286664681927296 14028597 1 17917435289664498857 14114207 22 18336828567829876131 15274700 242 18266436764552783048 16112460 7 18270681962111102570 35225 105 17694820649312461591 469060 322 16685674136895805383 5265222 85 18340767147498693104 7226269 152 17489869353553521513 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 749.87 13.58 5.25 3.76 17.18 10.35 1.84 -9.32 -6.8 1.28 0.16 -2.45 -1.71 -1.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1574.934 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 421.7 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 9 48 73 78 57 25 53 30 3 22 46 49 68 6 69 55 84 66 54 15 19 44 60 67 80 5 14 81 63 4 34 24 59 50 64 20 27 82 51 32 75 28 7 41 2 65 74 43 76 45 17 79 77 42 23 37 71 29 36 8 26 61 39 83 58 72 16 85 40 21 56 47 33 18 35 31 13 11 12 70 62 52 10 38 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 60 1 -0.37 10 -0.18 11 0.23 12 0.23 13 0.1 14 0.1 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.8 2 -0.37 20 0.8 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 28 0.18 29 -0.15 3 -0.46 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.46 43 0.15 44 0.15 45 0.15 46 0.15 47 0.4 48 0.4 49 0.15 5 -0.49 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.49 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.21 8 -0.21 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 3 donor 1 4 donor 3 5 7 19 cation 3 6 8 20 cation 4 1 2 11 12 hydrophobe 6 13 15 16 21 22 25 rings 6 14 17 18 23 24 26 rings 6 27 29 30 33 34 37 rings 6 28 31 32 35 36 38 rings 38 0 0 0 2 1 1 0 1 1