5377538 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 8 8 8 8 8 8 8 8 8 8 8 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 2 2 3 3 4 5 6 6 7 8 8 9 9 10 11 12 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 21 22 23 23 24 24 25 26 26 27 27 29 29 30 31 31 31 32 33 34 34 35 37 37 37 38 38 38 40 40 40 14 31 16 35 18 28 20 21 33 39 28 30 61 36 62 35 39 13 16 17 18 14 21 41 15 19 16 20 42 43 22 24 44 45 23 26 22 25 27 25 29 28 30 33 34 37 32 38 36 39 32 46 47 48 49 50 36 51 40 52 53 54 55 56 57 58 59 60 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 13 16 17 18 3 1 13 12 14 21 41 3 1 14 1 13 15 19 3 1 15 14 16 20 42 3 1 16 2 12 15 43 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 0.2928 -3.4032 -2.5599 -0.5047 0.1286 3.5575 -2.1568 -1.7155 5.1494 -3.2741 5.2001 -1.8233 -0.4997 0.1216 -0.9922 -2.2719 -1.5581 -2.8882 1.4805 -0.8322 0.4164 -1.0832 2.1791 -1.7687 1.6609 2.0625 -0.8401 -2.19 3.4061 -1.5213 1.2614 -1.0641 2.3543 3.2886 -3.8046 3.9594 1.4338 -0.3311 4.1352 -5.0053 -0.8082 -1.0541 -2.508 -3.0093 -3.8705 1.2225 2.2827 1.0799 -0.8798 2.0875 3.7291 0.7113 0.9812 2.1972 -0.1835 -1.0474 0.6437 -5.83 -4.7541 -5.3149 -2.1595 5.5462 -2.3609 -1.4451 2.3384 -2.0935 2.0215 2.3824 4.2412 4.1597 -1.0801 -3.7484 1.4335 0.1363 -0.1177 -1.4051 -1.9156 -1.3212 0.8209 0.9391 -1.2821 -1.3634 1.0883 0.0888 -0.0684 2.1966 1.1084 -2.41 0.709 3.0179 0.0197 2.8239 -1.9143 2.0786 2.2447 -2.3231 -2.7241 -1.1066 -3.7687 -0.0102 1.3106 -2.7008 -0.356 -3.0036 -1.794 0.578 0.8609 -2.6103 -1.9842 -0.9245 2.5844 3.194 -3.1976 -3.8961 -4.0338 -4.5431 0.6693 -0.768 -0.4666 -2.1864 -2.2039 -3.7266 4.5522 -0.1972 -2.2484 0.0315 -1.8569 2.1321 -2.7163 -0.363 -0.7274 1.8405 1.4605 -0.0937 0.8498 -1.0455 -1.8357 -1.187 -0.2163 -0.8107 0.2805 -1.7833 -0.5299 1.2034 -1.9671 1.3816 -0.4935 0.4187 -1.1656 0.0808 2.607 -0.7399 0.1812 1.6457 -3.1781 2.7346 -1.0634 0.7377 0.3147 0.7969 0.0416 3.8132 0.2584 1.2112 -2.8653 -0.1755 -1.7754 -2.8105 -1.3004 -4.0238 -2.7921 -3.6006 3.6801 -1.5073 1.2111 0.8502 -0.9128 0.1953 4.6608 4.146 3.6122 0.7117 2.1516 1.4302 1.073 1.4225 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00520E0200000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 170.1758 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.228 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18261941964770232022 11640471 11 17487053358604374408 12422481 6 18339094721930446363 12608794 3 17689431590373565176 12633257 1 17897716562475327962 12788726 201 18267036105115301624 14068700 675 18261390104697175890 14955137 171 17340153403954836535 16945 1 18410566280091191223 18981168 100 17487083092483304678 20600515 1 17128752489056065167 22121540 332 15050354227969107843 23419403 2 18056745753803370753 3380486 77 17901403494844652015 3493558 16 18336252458249465917 35225 105 17838097820069486113 392239 28 18056196014842304698 460360 51 18270974432161561982 463206 1 17828767583524231650 469060 322 18265626552736428120 56638632 33 18117822520450949202 57527306 92 16915398811822446744 57527452 28 17909847744404622918 6086070 43 17772463737230215735 70251023 43 18052014456137500911 9981440 41 17200206167753707770 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 758.62 6.73 4.67 2.89 4.35 0.82 0.74 -1.71 1.84 -3.07 0.17 -0.62 0.7 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1756.135 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 381.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 4 13 9 3 1 11 5 7 12 10 2 6 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.56 10 -0.57 11 -0.57 12 0.14 13 0.06 14 0.42 15 0.06 16 0.28 17 -0.14 18 0.28 19 -0.14 2 -0.43 20 0.42 21 0.49 22 0.09 23 0.03 24 0.09 25 -0.01 26 -0.14 27 -0.14 28 0.63 29 0.09 3 -0.43 30 0.08 31 0.28 32 -0.15 33 -0.07 34 -0.15 35 0.66 36 0.08 37 0.14 38 0.14 39 0.63 4 -0.57 40 0.06 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.23 61 0.45 62 0.45 7 -0.57 8 -0.53 9 -0.53 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 1 9 donor 6 13 14 19 21 23 25 rings 6 17 22 24 27 30 32 rings 6 19 23 26 29 34 36 rings 6 3 12 17 18 24 28 rings 6 6 23 25 29 33 39 rings 8 12 13 14 15 16 17 20 22 rings 40 5 0 5 0 0 0 0 1 180