69360714 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 16 8 8 7 7 7 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 11 12 12 13 14 14 14 15 15 16 16 18 18 19 19 20 20 21 21 22 22 23 24 8 12 10 17 7 11 27 10 13 29 17 42 43 8 10 25 9 26 15 16 14 17 28 13 18 19 30 31 32 20 33 21 34 22 35 23 36 24 37 24 38 23 39 40 41 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 7 4 8 10 25 1 1 8 1 7 9 26 1 1 11 4 14 17 28 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 -0.4617 0.4265 0.4046 1.0626 -1.5898 -1.3148 0.0894 0.6064 2.0518 -0.3099 0.3843 -2.0955 -2.4852 1.3462 3.0884 2.3373 -0.1424 -3.0786 -3.8488 4.4109 3.6596 -4.4256 -4.8122 4.6964 -0.8057 0.5664 1.7323 -0.4469 -1.9621 2.2038 0.8472 1.7253 2.8811 1.5655 -2.812 -4.171 5.2181 3.8832 -5.1739 -5.8622 5.7261 -1.7562 -1.7758 -2.1745 0.2286 3.1436 1.558 -0.4539 4.056 0.4639 -0.6778 -1.0876 0.047 2.8184 -1.4983 -0.8649 3.8238 -0.468 -2.0825 3.3419 -1.8357 -0.6511 -0.8432 -2.4579 -1.5633 -0.9845 -1.8382 0.8599 -0.3151 1.35 2.6947 -0.4353 4.0164 4.7844 3.4673 0.3077 -2.5628 -2.3447 -0.1901 -0.3605 -3.226 -1.8316 -0.7919 -2.1289 4.2164 4.4568 -0.7662 2.5343 -1.9037 0.2609 1.7156 -0.6863 0.1484 -0.7432 -0.4841 1.5618 0.5057 -0.4901 0.7038 1.1263 -1.1818 0.4508 -0.8213 -1.4352 0.9584 -0.9446 0.6881 -1.1954 0.0077 -0.0097 -0.3495 -1.7801 1.001 1.2118 2.662 0.4711 1.2963 2.0903 -1.9142 1.0447 -2.3595 1.8898 -1.4877 1.4227 -1.9355 0.2071 0.1766 0.2134 -1.4964 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04225C4A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 85.5705 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.679 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11045515 52 18408603643140057815 11578080 2 17987499468937153064 12156800 1 17756109372643076297 12160290 23 17760678887296801892 12422481 6 17619098052275006961 12553582 1 18411985753940204662 12643181 29 16971680210153869462 12788726 201 18190177893388030026 13004483 165 18338791204876097866 13009979 54 17988654046614800627 13134695 92 18334861653360198911 133893 2 18054242178210673403 13681431 1 18263362649768036776 13899415 180 18336811061690805927 13911987 19 17824571736095191606 14181834 199 18058175101101261364 14251757 17 16008754627577300214 14347332 77 18127138464142107934 14840074 17 17904455731393962344 14955137 171 17840911534749532603 15439362 3 18122342642859613813 17980427 23 17561088024851468331 1813 80 18271535242314265758 18769570 83 18262805034596474841 200 152 18187368688571570650 20600515 1 17917997200088647998 20626108 58 18201148944716227303 20691752 17 18339347639237615554 21641784 216 18115326487864640172 22907989 373 18124041126600041732 23419403 2 17415810609814023152 23526113 38 17386582386596561171 23559900 14 16558483971946144030 23598288 3 17975412417327396938 25147074 1 17559684030561442427 3380486 145 18053683390075443361 352729 6 17620750583728258806 4409770 3 18050558548022366575 474 4 17978221996006262621 57527306 92 16322400197714798196 7164475 11 18192431870950633246 7471813 234 18408326575358871278 7495541 125 18189065346745734467 81228 2 18048623437685555216 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 471.08 7.54 4.42 1.65 1.19 6.81 -0.39 -7.57 1.1 -1.32 0.9 0.27 0.39 -0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 995.526 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 21 19 10 15 9 22 6 17 7 4 2 16 14 12 18 20 8 11 13 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.33 10 0.57 11 0.33 12 0.1 13 0.12 15 -0.15 16 -0.15 17 0.57 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 27 0.36 29 0.37 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.37 43 0.37 5 -0.55 6 -0.8 7 0.33 8 0.37 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 donor 6 12 13 18 19 22 23 rings 6 9 15 16 20 21 24 rings 7 1 5 7 8 10 12 13 rings 24 3 3 0 0 0 0 0 1 9