69303405 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 8 7 7 7 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 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 10 10 11 12 13 14 14 15 15 16 17 17 18 18 19 19 20 9 5 9 10 12 31 32 13 19 6 21 22 13 23 24 8 9 14 11 12 11 25 26 15 17 16 27 16 28 29 18 30 20 33 20 34 35 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 2 1 1 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 0.4089 0.163 -4.2926 2.1558 1.4207 2.5137 -1.5353 -2.2799 -0.2341 -0.6025 -1.7731 -3.5014 2.8583 -2.0105 -3.9736 -3.2299 3.8535 4.1461 2.468 3.4447 1.2369 1.7561 3.4141 2.2076 -0.2092 -2.3172 -1.4488 -4.9215 -3.6007 4.3933 -5.1692 -4.0135 4.9187 1.8918 3.6555 -0.3891 1.4634 0.5504 -0.1176 2.0826 1.9305 -0.3104 0.3969 0.2398 2.1289 1.663 -0.1215 0.4897 -1.5255 -1.3336 -2.0333 -0.13 -1.4584 -1.4086 -2.1172 3.146 1.6414 2.4648 2.4084 3.0699 2.2397 -2.0888 -1.7459 -2.9763 0.3918 0.137 1.4277 -1.9797 -1.8769 -3.1527 -2.0108 -0.6124 1.6588 1.3082 -1.0161 0.039 -0.7003 0.2543 -1.1736 0.3273 0.7729 0.6978 0.3258 -1.2062 0.1918 -0.7575 -0.413 -0.1249 1.5599 0.8789 -1.2148 -1.9623 -0.2888 0.978 0.6976 1.5082 -1.946 0.529 -1.1488 -1.1958 1.9504 2.0699 -0.682 2.351 1.1201 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04217C6D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.7887 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.546 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18201158849411413239 11140007 195 17274834502045458926 11578080 2 18195219282966557613 11725454 13 14979393929266010193 12553582 1 18261667095738182514 12596599 1 18410283739867983234 12633257 1 17774721965570498843 12670546 177 13190346793959342891 13533116 47 18265615571190899507 13583140 156 18114755940130343793 14787075 74 18124030389256148288 15295992 7 15841541942960116898 15375462 189 18260831496812648554 15537594 2 18334868173337241074 17349148 13 17917986201056775941 1813 80 18041570160808856238 18981168 100 11167089362890177220 20291156 8 18409163307638500944 20442098 301 18341606014809163074 20645477 70 17896306090377074303 21033648 29 14979691995780344195 212916 134 17203059487043810641 21475661 188 14189308031888634651 21731516 1 18188194408818213298 22112679 90 18200599210656315469 22445834 79 18410291423738191504 2255824 54 18044098075617625844 23419403 2 14400338492935520941 235170 7 15213022635065189970 23557571 272 15482121595441486367 23559900 14 17488486142161107781 4072396 5 17917716807965369967 58807428 26 18059310764091630179 6786 2 16163540275311008932 7097593 13 18412825793560365232 90316 7 18343586235420125641 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 390.78 7.86 2.43 1.46 0.11 0.25 0.04 -3.9 -2.09 -0.66 0 0.23 -0.21 -1.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 854.683 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 209.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 11 19 26 6 25 24 17 4 21 16 2 15 5 22 8 20 3 10 23 7 18 14 9 12 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 10 -0.04 11 -0.18 12 0.1 13 0.17 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.16 2 -0.47 20 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.9 30 0.15 31 0.4 32 0.4 33 0.15 34 0.15 35 0.15 4 -0.62 5 0.3 6 0.14 7 0.09 8 0.03 9 0.54 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 3 cation 1 3 donor 1 4 acceptor 6 2 7 8 9 10 11 rings 6 4 13 17 18 19 20 rings 6 7 8 12 14 15 16 rings 20 0 0 0 0 0 0 0 1 2