51753224 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 8 8 8 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 15 15 15 16 16 17 18 18 19 19 20 21 21 21 22 22 23 24 24 24 25 25 26 26 26 27 27 27 28 28 29 13 20 29 17 6 13 41 12 15 17 7 8 30 9 31 32 10 33 34 11 35 36 11 37 38 39 40 13 14 42 16 18 20 43 44 19 24 21 22 45 23 46 25 26 47 48 23 49 27 50 51 52 28 53 54 55 56 57 58 59 29 60 61 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 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 12 5 13 14 42 1 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 0.7221 2.8453 0.8331 -1.0697 1.6227 -1.6172 -2.2715 -2.6025 -3.5831 -3.9136 -4.5512 0.3858 0.0629 -0.7398 2.7402 -0.957 1.7489 -1.5684 -2.0029 3.5288 3.1206 -2.6141 -2.8313 -0.083 4.8464 3.18 -3.9491 4.9813 3.7363 -0.7787 -1.5835 -2.4747 -2.8269 -2.1518 -3.3857 -4.0503 -4.6111 -3.7331 -5.4499 -4.8744 -1.5656 0.5223 3.4058 2.3609 -1.4477 -2.1744 3.8698 3.3621 -3.2529 -0.498 0.0006 0.905 5.6151 2.9578 4.1778 2.4547 -3.5911 -4.3672 -4.7678 5.8739 3.3405 -1.2619 -1.6356 1.4251 -1.6338 0.8209 -2.7881 -3.7523 -2.3677 -3.2078 -1.8256 -2.807 0.2447 -0.9623 1.2526 0.7895 2.0833 1.3797 1.3449 3.0061 -0.484 1.9462 2.2679 3.0986 2.0027 -0.7536 2.5448 4.0855 -2.1613 -2.6516 -3.3092 -3.972 -4.7042 -3.2392 -1.6144 -2.3435 -3.9703 -1.6196 -0.8717 -2.3591 -3.7038 -1.2792 -0.1783 1.6438 0.8753 0.7177 3.6583 1.1534 2.7456 2.3299 2.595 0.9813 2.4171 -0.0281 1.7893 2.9475 3.3577 5.0504 4.2283 3.7442 -2.7456 -3.6448 1.365 -1.1098 2.08 -0.0653 -0.0338 0.6121 -0.3832 1.7079 -0.9489 1.1388 0.16 -0.5012 0.3714 -0.5038 -0.9819 -1.603 1.2544 0.6146 -1.5839 -0.8788 1.5929 0.6338 -0.4655 -2.8114 -0.5902 2.9892 -0.4444 -0.6477 -0.9672 1.0908 -1.2085 0.1237 2.3362 2.3646 -1.5938 -1.5827 1.9587 0.6303 -0.2788 0.7028 -0.8776 -1.503 -0.844 -2.0045 1.4919 -2.4371 1.5191 0.8857 1.5109 -3.6358 -3.1924 -2.5958 -0.366 3.7501 3.1891 3.1008 -0.0718 -1.4467 0.1981 -0.4773 -1.121 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0315B10800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.921 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.601 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 18193559969448143229 10165383 225 17974577896302062972 1100329 8 17613999590613146570 11578080 2 18412833495117897832 12160290 23 18041824161016956469 12293681 4 17844822377561425008 12549972 3 18130490960360968544 12633257 1 17344940531384324443 12788726 201 17970346129534011721 13004483 165 18337113474675581487 13149001 5 18200019630573537432 13583140 156 17988921189174842004 13681431 1 17611749307259597917 13692114 37 18268132177365661277 14022347 108 17823132500511142819 140371 6 17826810418598290756 144659 178 16759716950485636446 15238133 3 17096905040906965107 15775530 1 18270665554808296768 1813 80 17970907988607736267 20600515 1 17463109581274390147 20739085 24 17475504457601534481 229495 10 17559946808854046800 23419403 2 18131067151824923216 23557571 272 18189601916645312112 23559900 14 18340769350864050324 244849 19 18131053940595243560 3729539 64 17255134345952647646 38695281 34 17758119194220642893 5171179 24 18273207616896181946 552612 73 18270966851138687128 621550 34 17912634997891333904 7164475 11 18335149738186044254 7399639 24 17984125239850704888 81228 2 18188205511050269009 9658208 31 18337666395859364841 9971528 1 18123189271318783247 9981440 41 17053812993844163784 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 569.24 8.43 5.46 2.13 4.38 0.14 -0.58 4.48 0.2 -6.33 0.59 1.2 -1.6 3.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1196.875 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 320.2 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 139 134 22 52 114 8 58 125 28 117 131 18 24 65 86 47 63 122 9 37 145 127 102 93 60 100 99 78 138 144 36 30 56 96 142 106 109 91 19 20 35 130 137 43 17 95 85 128 10 53 51 12 23 40 97 121 55 146 81 119 16 113 82 88 33 48 13 44 143 72 80 118 66 46 147 79 73 101 6 141 115 50 83 123 7 110 5 54 89 34 129 26 45 67 116 124 120 69 75 27 62 57 41 133 107 98 21 112 38 77 132 32 103 92 4 42 87 140 71 126 74 3 104 105 84 14 15 49 76 108 29 39 135 11 70 111 25 90 64 2 136 59 94 31 61 68 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 12 0.5 13 0.57 14 -0.14 15 0.48 16 -0.14 17 0.57 18 -0.15 19 -0.15 2 -0.28 20 -0.04 21 0.06 22 -0.15 23 -0.14 24 0.14 25 -0.15 27 0.14 28 -0.15 29 -0.01 3 -0.57 4 -0.73 41 0.37 45 0.15 46 0.15 49 0.15 5 -0.66 53 0.15 6 0.3 60 0.15 61 0.15 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 8 1 1 acceptor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 donor 5 2 20 25 28 29 rings 6 14 16 18 19 22 23 rings 6 6 7 8 9 10 11 rings 29 1 1 0 0 0 0 0 1 2