52269650 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 27 27 28 28 29 14 23 11 15 6 11 34 8 15 42 7 12 30 9 31 32 10 11 33 14 35 36 13 37 38 39 40 41 16 17 18 19 20 43 21 44 22 45 25 26 24 46 24 47 23 48 49 50 27 51 28 52 29 53 29 54 55 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 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 1 6 4 7 12 30 1 1 8 5 11 10 33 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 -5.7983 -0.6503 2.2833 -1.6527 1.591 -2.7529 -3.9912 0.3208 -4.5144 -0.1487 -0.6855 -2.3215 0.5317 -4.8913 2.4785 1.7214 -0.0295 -4.5028 3.734 2.3501 0.599 -5.2168 -5.991 1.7888 4.4043 4.2435 5.584 5.4232 6.0934 -2.9983 -3.7596 -4.7938 0.4234 -1.5687 -3.7666 -5.4014 0.0053 -1.2331 -3.1325 -1.4595 -2.0312 1.7683 2.1687 -0.9548 -3.7927 3.2765 0.1624 -5.1725 -6.6941 2.2782 4.0212 3.7697 6.1057 5.8241 7.0126 -1.1555 -1.7474 -1.1154 -0.8251 -0.2696 -1.7561 -1.0928 0.2424 0.1302 1.4396 -0.8988 -2.9699 2.7279 -0.162 -0.9153 3.1067 3.54 0.3778 -1.4079 4.2977 4.7308 -0.3296 -1.2512 5.1098 -2.5003 -0.7766 -2.9616 -1.2377 -2.3303 -2.1096 -0.775 -1.8377 0.5286 -0.1111 0.932 0.5196 1.2532 1.5757 -3.7021 -3.4666 -2.6807 -0.248 2.4831 3.2542 1.1796 4.5926 5.3629 -0.1863 -2.0068 6.037 -3.0081 0.0952 -3.8126 -0.742 -2.6884 0.5071 0.7289 -1.854 -1.1522 0.1917 -1.2585 -1.8839 -0.2574 -1.1159 0.5771 -0.1596 -2.0765 0.1836 0.3146 -0.658 0.8053 -0.8018 1.5187 -0.0351 0.4417 -1.1656 2.5151 1.8488 -0.5438 -0.5856 1.0995 -0.0013 1.6838 1.1334 -0.25 -2.909 -1.9616 -1.3121 -1.8701 -1.1339 -1.6304 1.6487 0.4658 -2.1479 -1.6178 -3.0928 1.1905 1.5747 -1.2951 1.6624 0.9257 -1.9334 3.585 2.1673 -0.8272 -1.4668 1.5409 -0.4294 2.5631 1.5876 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 031D925200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.3638 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11377469 6 17677900020365923230 11488393 25 18335412525887546612 12107698 1 18410019828051347633 12422481 6 17988636355269786520 12788726 201 18263087613543324198 13540713 5 17914611898576504767 13590594 115 18410290281292961969 13782708 43 17530973505374519067 14739800 52 17130138943497259777 14950920 106 18192172545536681963 14955137 171 18335989696440267995 15021287 119 18413106165168772443 15684970 41 18115570665013536658 15840311 113 16271101298180159099 16993438 75 17976249141376301805 17818456 19 17703796954719515449 17980427 23 17203602701095076685 1813 80 18341621381927809350 18336668 15 18059852853135525577 18785283 64 18264494060223356741 20600515 1 17917713491565075230 21796203 349 18194713464366375592 22849341 161 18412269427881486033 249057 25 17846781862786985295 25147074 1 17915739988916414871 4058900 60 17687185700794088476 42626532 9 17458643219800024849 469060 322 18193011321814686216 508180 173 17978472457510063245 513202 73 18123756344208960066 6009941 240 17677889029185292887 9981440 41 17401472140653487425 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 569.24 13.5 5.82 1.92 3.8 10.8 -0.24 -14.57 -7.06 -6.78 1.83 2.36 -0.95 -0.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1203.21 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 317.7 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 1 142 55 88 79 91 29 120 99 82 20 90 101 135 106 129 24 139 34 102 45 105 69 65 42 66 104 19 3 18 127 123 138 46 114 78 77 47 52 93 136 110 37 84 124 121 7 35 48 38 36 96 92 16 33 59 80 109 41 23 43 95 11 113 12 86 108 58 56 94 81 76 117 4 15 112 26 87 30 62 119 73 21 72 122 89 116 131 53 6 14 130 140 137 57 132 25 68 85 75 22 83 2 128 70 31 50 144 134 126 60 97 74 133 63 107 103 141 39 64 49 118 32 9 5 54 98 8 115 28 44 111 143 13 40 51 67 10 100 27 71 61 17 125 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.28 10 0.14 11 0.57 13 -0.14 14 -0.04 15 0.54 16 -0.15 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.01 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 34 0.37 4 -0.73 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 0.3 8 0.36 9 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 1 14 18 22 23 rings 6 13 16 17 20 21 24 rings 6 19 25 26 27 28 29 rings 29 2 2 0 0 0 0 0 1 4