4833545 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 16 16 8 8 8 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 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 2 2 3 3 4 4 7 8 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 17 18 18 19 20 20 20 21 21 21 22 22 23 23 24 24 26 26 27 27 28 29 29 30 31 31 31 32 32 32 16 19 5 6 9 24 22 23 25 32 25 33 20 21 28 33 61 12 13 17 34 14 35 36 16 37 38 15 39 40 16 18 41 42 43 19 25 44 22 45 46 23 47 48 49 50 51 52 26 27 29 31 28 53 30 30 54 55 56 57 58 33 59 60 1 1 2 2 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 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 11 12 13 17 34 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 -6.6745 5.8409 8.0062 -2.8177 5.3805 6.6407 -3.9788 -0.6517 6.6732 0.7716 -9.2473 -8.4289 -8.8939 -6.9184 -6.5015 -7.4112 -10.7451 -5.1687 -5.12 8.0699 5.9205 8.7442 6.6852 4.4476 -3.9797 4.5853 3.1826 2.0554 3.4581 2.1931 5.9252 -1.5964 -0.4463 -8.9945 -8.7214 -8.6501 -9.3575 -9.2988 -6.6542 -6.3918 -11.0549 -11.0087 -11.324 -4.2588 8.0397 8.6313 4.9218 5.8295 9.7518 8.8352 6.7442 6.1813 3.0549 3.5472 1.3686 5.8398 6.3657 6.6113 -1.4484 -1.6311 0.7559 1.9901 -0.3025 -1.9889 0.2852 -1.5503 0.6222 -1.5106 1.6665 -0.65 0.0866 -1.078 -1.5983 0.3929 -1.56 -0.2645 0.6 -1.2225 0.2342 1.451 -1.15 -1.4755 -1.1678 -1.4792 0.5595 -0.4168 1.792 -0.0065 0.6601 2.4585 1.8926 2.4259 -0.3061 0.6102 -1.6935 -2.6261 -0.9841 1.0582 0.6611 -2.3795 -1.7272 -0.6432 -2.2705 -0.8719 2.065 -2.1604 -0.4944 -1.0739 -2.4981 -1.5863 -0.1576 -0.4737 -2.1269 -0.9658 3.4199 2.4678 3.353 2.7127 1.7911 -1.2737 -0.4282 -0.8126 1.2764 -1.3813 2.1846 -0.089 -1.9711 -2.1701 -0.9153 0.4005 0.0741 -0.6043 0.3443 -0.8576 0.6619 -0.5751 0.0473 0.625 0.0839 0.1564 0.8018 -0.0879 1.0634 1.2768 2.3797 -0.7661 -0.33 -0.1277 -0.9243 -0.4442 0.3526 0.1942 0.0579 -0.5469 -0.1898 1.2189 -1.1037 -1.7409 -0.0779 1.6452 0.1044 -1.5205 -0.7925 -0.0933 0.9448 1.0278 -0.5116 -0.7603 1.2462 0.6789 1.1912 1.6936 2.8135 3.1038 -1.4186 0.8518 0.5913 0.638 -0.9007 0.6218 -0.0553 -1.6349 -1.081 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0049C10900000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.98 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.823 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18333453140257570879 10580692 12 18201161035128098405 10625338 131 17846785079327412497 10625338 86 13758358843254480091 11719270 70 17274830146531831510 12089408 11 18408889547145987181 12144603 126 18410294744623507436 12522641 24 18409160039854555336 12592606 108 18407758127404309738 13692114 37 18342736334385962262 14040222 383 18413110584389842651 14251764 18 18410858776417959941 14537116 161 13190345656410649270 15183329 4 18271816712990402645 15198563 99 15068616041974357351 15247644 1 17748828509655087659 15352257 5 17385730200724088962 15419008 145 18341610365374359153 15510794 2 15502378936966887963 15554971 5 18413393146567928205 1754908 1 15985105228218724855 1754911 235 11169917181841910475 19301679 30 18197214751258734706 19611394 137 18196103351388389227 20105231 36 14201404871950319361 2026 5 17531799131359481730 20578428 11 18187649163622644468 20771845 140 18271797987904384602 21057603 40 16298384635119262938 21315763 28 18201725063661565045 21360442 33 16732972086950561170 21792934 111 17060337413800839321 21895431 317 18410570661396397243 23522609 53 18117306725175942948 23569943 247 17823126839707408443 23576562 1 13840845404383322031 4017518 198 15646774497109678939 4073 2 18265339580206683870 437795 160 16917057898324220871 439807 62 17894911828587929050 44426699 302 15840976897178739826 4625314 4 14273747269490238937 504579 68 12901547927230282087 6081469 158 17894346679268140533 6201320 215 17968935259639557949 6441014 3 17396713451105625531 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 641.65 37.1 2.24 1.5 37.49 0.76 -0.32 -16.53 -7.95 -1.58 -0.49 -3.79 -0.65 -3.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1338.914 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 364.8 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 3 62 21 7 71 5 12 32 57 4 29 40 67 61 74 59 66 44 10 23 45 46 58 73 52 72 1 60 26 63 25 51 24 8 19 68 50 35 14 37 18 56 54 55 64 13 16 39 2 31 28 33 69 6 43 41 75 17 36 42 27 65 47 20 48 15 11 53 49 34 70 22 30 38 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 35 1 -0.08 10 -0.55 13 0.18 14 0.18 15 -0.18 16 -0.14 18 -0.09 19 -0.11 2 1.45 20 0.36 21 0.36 22 0.28 23 0.28 24 -0.01 25 0.81 26 -0.14 27 -0.15 28 0.12 29 -0.15 3 -0.56 30 -0.15 31 0.14 32 0.34 33 0.57 4 -0.43 44 0.15 5 -0.65 53 0.15 54 0.15 55 0.15 6 -0.65 61 0.37 7 -0.57 8 -0.57 9 -0.85 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 10 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 1 15 16 18 19 rings 6 11 12 13 14 15 16 rings 6 24 26 27 28 29 30 rings 6 3 9 20 21 22 23 rings 33 1 0 1 0 0 0 0 1 2