5488848 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 8 8 7 7 7 7 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 5 1 6 -1 1 1 2 2 3 3 3 4 4 5 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 19 20 20 20 21 21 22 23 9 19 22 43 10 17 20 5 14 6 8 9 11 12 10 13 24 14 25 15 26 17 27 28 18 19 16 29 30 16 31 18 32 33 34 35 36 37 21 22 38 39 40 23 41 23 42 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 7 8 9 11 12 1 1 8 7 13 10 24 2 1 9 1 14 7 25 2 1 10 3 8 15 26 1 1 14 4 9 16 31 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 -1.6207 -2.1377 3.3159 -3.1002 -4.0713 -4.9715 0.4356 1.15 -1.0826 2.551 1.2285 0.3876 0.3176 -1.8405 2.4574 -1.0595 2.7158 1.3274 -0.7747 4.731 1.1013 -1.0099 -0.0507 1.301 -1.2795 3.0616 1.1555 0.8018 0.8287 0.2021 -2.0699 2.2925 3.4021 -1.6236 -0.9493 2.8306 3.2471 4.9086 5.1769 5.28 1.8008 -0.2051 -2.6749 -0.5016 -3.307 1.0531 1.9795 1.2096 0.5122 0.6627 1.5992 0.8366 0.9787 0.6518 -0.7177 1.9031 1.3724 -0.4538 2.4238 0.3112 -1.3009 -1.3502 0.7331 -2.6271 -2.6628 -3.306 2.571 1.4778 1.6286 1.6448 -0.0583 2.6631 1.0209 0.5478 -0.3259 -0.9968 2.7065 3.3394 -0.7702 0.5533 -0.3296 1.3133 1.0037 -3.1428 -4.3396 -2.6924 -1.1029 -0.4741 -0.5882 -0.0096 -0.0776 -0.1442 -0.5858 0.3924 -0.7905 0.6807 -1.912 -0.034 1.6419 0.4462 1.3145 1.2319 -1.7026 0.7931 -0.4269 -0.4347 1.1621 -0.0878 0.708 -0.1037 -1.6592 1.4039 -2.3761 -2.632 2.2448 2.281 1.137 2.3927 1.2116 2.1292 0.6363 -1.5575 -2.6316 -0.2423 0.3806 -1.3438 1.8143 1.0101 -1.0039 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0053C0D000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 72.1756 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 42.635 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18191025805430666594 10863032 1 17603879887459087105 10948715 1 18260272932026390520 1100329 8 18339921631499213632 11578080 2 17103355948283070452 12293681 25 17559144066703005166 12293681 4 17918002693061448313 12423570 1 16626562660893491976 12592029 89 17749677290060968336 12788726 201 17902814172726964942 13140716 1 18197760296981403761 14181834 199 17900270701483559686 14787075 74 18272927258753457697 14790565 3 18410863148252555897 14955137 171 18049152281567995114 16752209 62 18191024701645111863 16945 1 18190153777045987636 19591789 44 18337954463425972694 20510252 161 18121779693032117450 20691752 17 18196062591368144825 21421861 104 17765733325486869425 23419403 2 17058369425562905776 23557571 272 18126295370566687676 23558518 356 17978225285735414325 2748010 2 17037786190224466786 3052486 1 18191581054855405019 394222 165 18115311055530336384 404807 78 17896609578042865715 4340502 62 18334868194843537569 59755656 520 18335140899523118188 7495541 125 11311471642466878917 81228 2 18051152554710238122 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 441.67 5.6 3.36 1.45 1.79 3.05 -0.14 -2.88 -1.07 1.7 1.05 -0.75 -0.3 -0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 991.282 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 231 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 2 7 3 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.36 10 0.27 12 -0.14 14 0.25 15 0.14 17 0.27 18 -0.14 19 0.08 2 -0.53 20 0.27 21 -0.15 22 0.08 23 -0.15 3 -0.81 4 -0.56 41 0.15 42 0.15 43 0.45 5 0.69 6 -0.37 7 0.14 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 donor 1 3 cation 5 1 7 9 12 19 rings 6 12 18 19 21 22 23 rings 6 3 7 8 10 11 17 rings 6 7 8 10 12 15 18 rings 6 7 8 9 13 14 16 rings 23 5 5 0 0 0 0 0 1 3