3634 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 16 8 8 7 7 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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 10 18 14 21 49 6 11 12 7 8 30 7 26 27 28 29 9 15 10 14 13 19 31 32 20 33 34 17 21 16 17 35 18 22 36 23 37 38 39 40 41 42 43 44 24 45 25 46 25 47 48 1 1 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 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 -3.6888 -0.2907 -2.9703 5.1775 1.4921 3.7874 2.8516 0.4014 -0.9436 -1.9585 6.0833 5.4605 -1.6085 -1.2216 0.7335 -2.5863 -0.2723 -3.7207 5.8065 6.8869 -2.6332 -2.7225 -4.9793 -3.9773 -5.1072 3.5753 3.5445 3.07 2.9856 1.2945 7.1214 6.0193 4.8535 5.2751 1.7521 -0.0018 4.9052 5.7212 6.6368 7.6202 7.1428 7.0035 -3.5373 -2.2207 -1.8573 -5.8824 -4.0701 -6.0876 -3.6097 0.9843 -1.8154 4.2405 -0.4126 -0.0832 -0.8553 0.3489 0.8191 0.4091 1.366 -1.5594 0.3728 2.7246 -1.0437 2.1705 -1.5954 3.1245 -0.7841 -2.389 0.8956 3.8162 -2.9928 -1.3883 -3.5778 -2.7749 -1.5334 -1.3949 1.0072 0.899 -1.0735 -1.2244 -2.1975 1.2804 -0.1963 2.5441 4.1754 -3.0023 -1.7656 -3.0848 0.1142 1.3634 1.6596 3.5401 4.6798 -3.6487 -0.7841 -4.658 -3.2244 4.9676 0.0071 -0.3581 -1.1172 -0.1194 -0.1056 -0.1278 -0.0798 -0.0482 -0.0524 0.0265 -0.2023 1.0829 0.1092 -0.1429 0.036 0.0293 0.1151 0.1139 -1.4445 1.0739 0.1949 0.1073 0.2764 0.2704 0.3553 0.71 -1.0499 -0.93 0.8544 -0.1611 -0.296 0.6881 1.1221 2.0024 0.0422 0.1761 -1.3472 -2.3411 -1.6113 1.2956 0.1169 1.8511 0.7445 0.7314 0.0471 0.3427 0.3309 0.4813 -1.0273 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000E3200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 83.6528 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 45.697 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18269256990836039986 10411042 1 18338237201597893459 1100329 8 18411142433470724257 11056379 131 18337394842013832676 12107183 9 18269289001180025627 12293681 160 17697863783808128473 12516196 113 18339642360104313738 12788726 201 18262533588136168326 13009979 54 18041575727234099861 13140716 1 18341055224298884913 138480 1 15815937268155904997 14790565 3 17619350909774269585 14866123 147 18340212891080700993 15042514 8 18411142433106265921 15131766 46 15480674676240100104 15230672 131 17759812447003426446 15250474 111 18116145576815055482 15927050 60 18051975814738049607 16087824 20 18337108961836143085 17492 89 18411420601464762334 17844677 252 18411143511575476480 19958102 18 18118960287346408910 21236236 1 18342455898400349505 21267235 1 18337399326012976483 21478907 32 18410014381341777657 22122407 14 15769776848889973761 2297311 6 18412554210378887518 23557571 272 18271814471534322180 23559900 14 18339915017328426137 255183 313 18196108668120428697 3004659 81 18113902714827851822 3103668 31 18261105245977098973 335352 9 18410292549879407991 3421961 26 18124597741007085881 3882209 13 16903523128998398406 4073 2 18340487760640498114 4409770 3 18262512599185218797 5104073 3 18272646806516735690 59755656 215 18338235959935821775 77188 2 18193840568720997837 7970288 3 18267022936852119455 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 496.64 14.12 4.8 0.85 25.7 2.6 -0.05 -9.79 1.61 -6.56 -0.62 0.88 -0.01 2.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1045.743 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 280.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 11 21 22 20 19 13 15 4 7 9 6 16 3 14 10 8 18 2 17 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.2 10 0.1 11 0.27 12 0.27 13 -0.14 14 0.4 15 -0.15 16 0.09 17 -0.15 18 0.1 2 -0.57 21 0.42 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.68 30 0.4 35 0.15 36 0.15 4 -0.81 45 0.15 46 0.15 47 0.15 48 0.15 49 0.4 5 -0.87 6 0.27 7 0.37 8 0.1 9 0.09 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 cation 1 5 cation 1 5 donor 6 1 9 10 14 16 18 rings 6 16 18 22 23 24 25 rings 6 8 9 10 13 15 17 rings 25 0 0 0 0 0 0 0 1 4