44246584 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 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 17 17 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 30 30 30 31 31 31 32 32 32 33 33 33 34 34 35 35 35 36 36 36 37 37 38 38 39 40 40 39 41 10 12 15 11 16 21 13 21 23 18 22 29 28 29 21 77 29 84 85 14 18 42 12 20 43 44 45 16 19 46 17 47 48 17 49 50 51 52 53 54 55 56 24 27 57 25 58 59 26 28 60 30 61 62 32 63 64 33 65 66 31 67 68 69 70 71 72 73 34 74 75 35 36 76 78 79 80 81 82 83 37 38 86 87 88 89 90 91 39 92 40 93 41 41 94 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 1 1 1 1 1 2 1 2 1 1 10 3 14 18 42 1 1 11 4 20 12 43 2 1 13 5 16 19 46 1 1 19 13 24 27 57 1 1 22 6 28 26 60 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 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 -0.431 -2.3566 1.4905 -1.8782 -3.6544 4.757 7.013 -3.5643 6.1709 2.7405 -0.8767 0.4113 -2.8887 3.5342 1.1504 -1.5496 2.4879 3.494 -3.5934 -0.6735 -3.0853 4.8367 -4.9109 -2.7502 -1.7795 4.3742 -3.9396 6.347 6.023 -4.6981 4.0882 -2.4085 -1.5317 -4.0961 5.3199 3.5731 -2.7105 -4.926 -2.1547 -4.3701 -2.9845 2.5257 -1.223 0.2087 0.7527 -2.7323 4.1365 4.2113 0.4433 0.7427 -1.1035 -0.8408 2.6408 2.5521 2.9033 3.6123 -4.5354 -0.5995 0.274 4.2757 -5.6093 -5.403 -3.3345 -1.8346 -1.8249 -2.7556 5.1075 3.4455 -3.0518 -4.4834 -4.6019 6.8138 6.5506 -4.0559 -5.6588 3.2997 -4.4684 -3.3074 -1.9399 -1.7038 -1.5093 -2.3289 -0.5794 7.0971 5.3951 5.6058 5.101 6.1697 3.3224 2.6678 4.3229 -2.0656 -6.0068 -5.0318 3.3842 4.9733 -0.9373 -1.3215 -0.591 -0.4425 -0.1496 -0.1731 -2.2464 -0.2922 -1.4952 -0.8017 -1.3314 -0.2007 -0.2974 -1.5834 -0.2109 -1.0775 -2.6369 -2.9963 -0.6488 0.8597 0.0354 -3.533 -3.5924 0.7953 -3.4059 1.1382 -0.9579 1.481 2.1757 -2.8789 -5.0668 2.3511 3.0822 2.0085 2.4699 3.037 3.2748 3.8416 3.9607 0.7272 -1.0163 0.2534 -1.2681 -0.7151 0.7137 -1.0522 -0.8806 0.7115 -2.565 -0.831 -1.0848 0.684 -1.1475 -2.1128 -2.4146 -3.5653 -3.1594 1.6175 -0.0088 -0.5048 -4.4366 -3.8931 -3.0526 -3.4758 0.2528 0.2185 -3.7292 -4.3215 -2.8531 1.4971 1.8613 1.5116 1.9078 2.6663 0.275 -2.4979 -3.6097 -2.0523 -5.6433 -5.4714 -5.2138 -2.6469 -2.8503 3.3783 4.0138 2.6149 2.9796 1.3924 1.5303 1.9387 2.9501 4.3683 0.6108 2.6697 1.7758 0.2506 -0.8632 0.0092 -0.1554 1.5117 0.5835 1.3503 1.2751 0.805 -1.8687 2.6555 3.049 -1.1465 3.7648 0.2843 -2.222 1.5445 0.4056 -0.6192 -1.2017 -3.1485 2.4224 -2.07 -0.943 -0.511 0.156 -1.6487 -2.6846 -4.4797 2.7024 -0.5724 -2.6812 -4.116 -0.4647 0.3146 0.5299 1.3091 1.4168 1.0011 2.1978 0.5792 -0.1246 -2.7607 2.6911 2.7939 3.6467 2.9037 -1.3003 -1.5128 4.4091 4.3919 -0.6336 0.6187 -2.7385 0.6108 2.0717 -0.0626 -0.3582 -2.0177 -3.3686 -2.6704 3.3756 1.9409 -2.682 -2.1448 -0.3942 -1.2073 -0.2712 -1.4276 0.2872 -2.5386 -1.9638 -2.0997 1.3456 -4.9745 -5.1468 -4.351 1.7722 3.3338 3.222 0.6897 0.822 -1.6685 -3.2167 -3.1889 -4.5559 -4.1352 -4.7556 -1.1613 0.2421 1.9923 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A3263800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.5894 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 65.973 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10974685 15 17915438683934052946 11049842 53 17340109062696700059 11513181 2 17698132369376415409 12788726 201 18411696591145633657 13761468 95 18048867498997059213 15160629 131 17625815342502666199 15297060 5 17701537308112006641 15876981 60 18339639044341790525 16067690 210 18272926137361292620 16991981 162 18188506785652082738 19319366 153 18118400644786960571 21033650 10 18341601633795205650 21223535 225 18113897140139442124 21792964 463 17900239941962358989 21987440 362 17123926371987278944 22122407 14 16951961752829278301 25223398 141 18131342008357114502 3552219 110 17242187957750525803 4435113 14 16774075155284868672 46939830 39 11577934037123319963 50150288 127 18044968837260556977 6700243 42 17558856071913010100 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 812.63 13.93 6.37 4.38 21.44 1.67 -1.97 4.64 -6.44 -9.47 1.92 1.42 -1.87 -6.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1653.42 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 476 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 3 4 46 64 84 87 53 25 88 15 77 13 47 83 52 38 65 95 26 81 86 43 48 70 57 30 75 58 62 63 6 33 54 96 27 14 40 85 94 7 61 66 82 67 11 22 71 93 79 72 68 39 28 60 45 74 99 24 73 69 90 16 32 18 50 59 42 89 56 36 41 51 10 34 17 80 9 37 49 21 20 35 92 98 19 31 2 8 78 55 91 97 12 5 29 23 76 44 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.18 10 0.27 11 0.37 12 0.27 13 0.37 15 0.27 16 0.37 18 0.37 2 -0.18 21 0.55 22 0.37 23 0.37 28 0.25 29 0.55 3 -0.81 30 0.14 34 -0.14 37 -0.15 38 -0.15 39 0.18 4 -0.79 40 -0.15 41 0.18 5 -0.79 6 -0.79 7 -0.7 77 0.4 8 -0.85 84 0.4 85 0.4 9 -0.85 92 0.15 93 0.15 94 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 16.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 27 hydrophobe 1 3 cation 1 32 hydrophobe 1 33 hydrophobe 1 8 donor 1 9 donor 3 31 35 36 hydrophobe 4 4 5 8 21 cation 4 6 7 9 29 cation 5 3 10 14 15 17 rings 5 4 5 13 16 21 rings 5 6 7 22 28 29 rings 6 34 37 38 39 40 41 rings 41 5 5 0 0 0 0 0 1 2