12266767 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 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 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 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 22 22 23 23 24 24 25 14 15 18 19 16 17 7 10 11 9 12 13 8 26 27 9 16 17 14 28 29 15 30 31 18 32 33 19 34 35 36 37 38 39 20 21 40 41 42 43 21 22 23 24 44 25 45 25 46 47 1 1 1 1 2 2 1 1 1 1 1 1 1 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 2 2 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 -3.8662 -2.7778 0.8311 2.0065 -1.8529 -0.5231 -1.2923 0.0615 0.3483 -2.0109 -3.1459 -0.7085 -1.1958 -2.6081 -3.7172 1.0964 1.7276 -2.1968 -2.6628 2.454 2.7583 3.4443 4.0554 4.7348 5.04 -1.1747 -1.9885 -2.6751 -1.0537 -3.0227 -3.854 -0.283 -0.1863 -0.7083 -1.1187 -1.9352 -2.7824 -4.7076 -3.0825 -2.3415 -2.7317 -3.2036 -3.1519 3.231 4.3191 5.5015 6.0448 -2.8699 3.7507 -2.3476 2.4426 -1.6869 2.083 -0.5743 -0.1705 1.0414 -1.3214 -2.1049 3.0826 2.3925 -2.4933 -3.2577 -1.2443 1.3434 3.3621 2.7029 -0.9525 0.2963 -1.9405 0.5623 -1.673 -0.423 -0.8675 0.2716 -0.4544 -1.0773 -2.4344 -1.266 2.7453 4.0007 3.2652 1.5619 -3.3596 -2.2025 -3.5297 -4.1503 4.1851 2.4902 1.8214 3.0389 -2.9237 1.5297 -2.44 -0.2148 1.1836 -0.0226 -1.2439 0.7924 -0.4438 -0.0448 -1.2078 -0.6846 -0.1719 0.9706 -1.0033 -1.0967 1.2169 1.7444 -0.1827 -0.7779 0.3224 -1.2697 0.9434 -0.2939 0.2376 -0.3698 0.6957 0.0871 0.6193 -2.2598 -1.211 1.0683 1.4425 -2.0413 -0.9941 -2.049 -0.802 1.6678 1.9278 1.7501 2.7853 -0.5613 -0.2426 -1.9767 -1.6629 0.5813 1.863 -0.7808 1.1151 0.0276 0.9751 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00BB2D0F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.2268 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.769 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10688039 33 18334856177298060159 1100329 8 17543622037689543626 11578080 2 16987125384325190129 11582403 64 15307509416412386239 12422481 6 18199773396009310403 12553582 1 18196379332152472654 12788726 201 18264752321118175611 13004483 165 18339356469869515971 13052359 8 18192146005952421301 13134695 92 18048314745648997247 13140716 1 18341053003325831217 13540713 4 18201714012916187406 13544653 18 18262798604577115950 13583140 156 17024592179682695916 13911987 19 17250350856154445740 13965767 371 17557462879175563067 14223421 5 18341043095094755104 14787075 74 17985534564417600493 14790565 3 17040354086393204196 14866123 147 18191863422953867507 14955137 171 17471581404582644288 15927050 60 17905324031293034775 17357779 13 18270101513516184813 1813 80 18197512911291905766 19591789 44 17762338020236029999 20600515 1 17677055775117360447 20739085 24 18124043591420561294 21041028 32 18338517567998008903 21049683 118 17905859527915357505 21641784 216 18189067541436918276 22182313 1 17917716747756927862 23558518 356 18334294271164408920 23559900 14 17024016254311333326 2748010 2 18129937876458667462 3383291 50 17331399770753060810 350125 39 18342735260854823152 352729 6 18057603166651399652 5104073 3 18268977727830790450 81228 2 18334573538422304445 9709674 26 18199744748403450302 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 481.05 7.72 4.84 1.31 6.89 2.02 0.13 -4.56 1.64 -6.54 -0.01 -0.9 -0.13 1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1041.165 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 7 9 8 5 6 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.56 10 0.27 11 0.27 12 0.37 13 0.37 14 0.28 15 0.28 16 0.47 17 0.47 18 0.28 19 0.28 2 -0.56 20 0.09 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 4 -0.57 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.81 6 -0.84 7 0.41 8 -0.12 9 0.11 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 6 1 5 10 11 14 15 rings 6 2 6 12 13 18 19 rings 6 20 21 22 23 24 25 rings 6 8 9 16 17 20 21 rings 25 0 0 0 0 0 0 0 1 1