69057465 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 16 7 7 7 7 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 6 6 6 7 7 7 8 8 9 9 11 12 12 13 13 14 14 15 15 16 16 17 5 11 6 7 10 8 9 26 10 11 10 8 18 19 9 20 21 22 23 24 25 12 13 14 15 27 16 28 17 29 17 30 31 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 -0.7521 2.3779 5.007 0.0358 0.9079 3.5476 2.5809 4.7781 3.8468 1.1064 -1.064 -2.4174 -3.4626 -2.6834 -4.774 -3.9947 -5.04 3.7319 3.3818 1.7388 2.6561 4.6635 5.6574 4.0372 3.7046 5.8286 -3.3162 -1.885 -5.588 -4.2022 -6.0609 2.2051 0.1131 -0.9979 -0.1805 1.9963 0.9948 -1.2717 0.3325 -1.8531 0.6905 0.5327 0.0453 0.9219 -1.3036 0.4498 -1.776 -0.8992 1.2234 1.9443 -1.9125 -1.2964 0.2634 0.9575 -2.8445 -1.9892 -1.4117 1.9764 -2.0049 1.1307 -2.8262 -1.2672 0.2822 -0.0268 0.0282 -0.0483 0.2428 0.0855 0.4123 -0.533 -0.2166 0.0634 0.056 -0.0017 -0.2924 0.2331 -0.3484 0.1772 -0.1135 1.143 -0.438 0.1263 1.5069 -1.6222 -0.3424 0.2089 -1.2961 -0.4115 -0.5065 0.4639 -0.5798 0.3603 -0.1581 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041DBBB900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.05.21 35.7898 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18340488867750679894 10968037 39 18409732871736082598 11045515 52 18113900442162957109 11806522 49 18408324389157194116 12032990 46 18411701002008454993 12107183 9 17690280408828225426 12555020 224 18411125958071005655 12596602 18 14836113377483896534 13167823 11 18409728465084117831 13288520 33 18412546500606408621 13544653 18 18408611365496381089 13690532 89 18412825789428986709 13740256 8 18411420647896824315 13862211 1 18341608222137861039 14115302 16 17967823772465663998 14251764 18 18272657853267384057 14252887 29 17632304462587690870 14790565 3 17547011823764683361 15188451 53 15482090774692607613 15196674 1 18410011039556534523 15242433 33 18408042909447744303 15352361 1 18411699885063581507 17804303 29 18410575111076532437 17834072 33 18409731785230656502 17834072 8 18261385634015307775 18186145 218 17458337563571257517 18222031 100 17561360694776243093 19141452 34 18343021116692582703 200 152 18343301465780992433 20261772 1 17846775226181662446 20281475 54 18411422799570204528 20374829 77 18335415755512276083 20645477 70 18411700959196179102 20871999 31 18187079529649999549 21250096 35 18342737416268386123 21267235 1 18411145731245640275 221490 88 18191030208019714043 2215653 11 18411972560353851583 22485316 2 18410572898530006511 22854114 59 9655578517372681407 22950370 63 18412268332606803209 23402539 116 18273208682517446309 23403322 49 18411136939837800079 23557571 272 18200599086039265796 23559900 14 18411130363900329560 239999 70 18273219716462197830 26918003 58 18410289198960748626 2871803 45 18334294241120561442 2916195 48 11458714944991112870 3004659 81 18187364303430670674 314194 84 18343301495978015527 3268164 11 16226037877964879807 335352 9 18411417294382142677 4214541 1 18409448055533538221 465052 167 18202288034351279991 4921388 177 16226339208760133195 5104073 3 18413107251367880577 5283173 99 18188765042252473229 77779 3 18408886243529932157 83771 10 18411981368630402209 9709674 26 18190461760708873803 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.05.21 333.78 11.25 2.03 0.66 1.48 0.18 0 -4.37 -1.26 0.09 0.18 0.01 0.01 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 702.251 Shape Volume 7 1.8.1 OEShape openeye.com 2012.05.21 189 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 23 1 0.18 10 0.6 11 0.33 12 0.05 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.82 26 0.36 27 0.15 28 0.15 29 0.15 3 -0.9 30 0.15 31 0.15 4 -0.57 5 -0.51 6 0.37 7 0.37 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 3 cation 1 3 donor 1 4 acceptor 4 2 4 5 10 cation 5 1 4 5 10 11 rings 6 12 13 14 15 16 17 rings 6 2 3 6 7 8 9 rings 17 0 0 0 0 0 0 0 1 1