53377404 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 16 16 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 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 20 21 21 22 22 23 23 24 24 25 25 25 26 26 27 12 17 19 9 13 18 39 18 20 17 19 38 19 20 40 10 14 15 11 28 29 12 16 13 30 31 35 36 37 32 33 34 17 18 21 22 23 24 25 26 41 27 42 43 44 45 27 46 47 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 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 -1.9815 0.8301 -5.866 -2.4489 -0.5065 2.4815 0.2116 2.5089 -5.8578 -4.6072 -3.3861 -3.4939 -4.7811 -5.9443 -7.119 -2.0254 -1.1558 -1.5719 1.1519 3.0912 4.5749 5.3255 5.2171 6.7182 4.6636 6.6099 7.3607 -4.7425 -4.486 -4.947 -4.8038 -7.129 -7.1923 -8.021 -6.0778 -5.0453 -6.7847 0.6329 -2.1231 3.1568 4.6464 7.318 4.1742 3.9242 5.3862 7.11 8.4451 -1.9829 -2.836 -1.0701 2.7719 2.3933 0.8689 -0.5376 -1.1314 0.2321 1.0262 0.1669 -1.2058 -1.949 0.1179 0.9468 0.5866 -0.483 1.9528 -1.4523 -0.0425 -0.0521 0.983 -1.1204 0.9499 2.1392 -1.1537 -0.1186 1.3535 1.9205 -2.3484 -2.7851 0.9969 1.9654 0.3955 1.1007 -0.3311 -0.5218 0.3539 3.6964 -1.8009 -1.9323 1.7489 2.7836 1.7947 2.7534 -1.985 -0.1444 0.0054 1.5531 0.2777 0.8455 -0.2728 -0.7682 0.1089 0.4525 -0.3479 0.1098 0.0753 0.0182 -0.0695 -1.8783 0.1568 0.1187 0.0869 0.1919 0.6595 -0.2169 -0.2756 0.2817 -0.9015 0.2133 0.9578 -0.9699 -0.4126 1.1492 -0.5119 -1.0753 0.6367 1.2518 -0.238 -0.1332 -2.3432 -2.3121 -2.1707 -0.1409 0.8837 0.8618 -1.345 0.6411 0.2206 1.6886 1.5066 -1.4582 -0.4665 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032E797C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.1381 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.048 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18336547119192636040 10730089 173 18411138030464204595 11135926 11 18261669299315037071 11315181 36 17775570849246103723 11524674 6 15913328000559853063 11578080 2 17170096063844568581 12107698 1 17917710197631464920 12166972 35 17822294612916906836 12236239 1 18187364332925788030 12788726 201 18128814158442963601 12838862 33 18262501659101668941 13402501 40 18413389860706560464 13533116 47 17822000966155775842 13782708 43 16988843886545103262 14117953 113 18113899346855950677 14251764 18 11386371438911013387 14394314 77 18340493253830759001 14933364 13 18341897398328153638 15183329 4 18343306938223734618 16087824 20 18265897961576522901 18681886 176 18335699489852690130 21033648 29 18337946917964642472 21236236 1 18201723912278072457 21267235 1 18409737291837925659 22122407 14 15068635867875178484 221357 26 18202001019573593536 23198884 109 17275108323047667171 23402539 116 18411980290667594150 23559900 14 18341607174466573313 3004659 81 18186521033693929652 335352 9 18411696579226004837 3383291 50 18115874164746357147 34797466 226 17775571931767798876 350125 39 18409165489619024354 3545911 37 18334576832561915718 4073 2 18261115240160365442 4325135 7 17632295674900077884 53794403 172 18043816600873407108 5385378 56 17676482814091187602 54039377 194 17773867779535847815 5486654 2 18334012796050593811 59755656 215 18408887313393962142 59755656 520 17313100882120257362 6138700 20 18407761438734228928 9996256 80 18342460314143356744 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 529.91 19.71 2.51 1.04 9.48 0 -0.11 2.66 -4.52 -0.45 0.9 -0.04 -0.21 0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1113.625 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 300.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 54 37 17 42 56 10 44 57 4 65 49 41 64 46 19 36 3 63 30 39 32 33 61 50 59 48 24 53 21 26 67 11 62 13 27 35 45 52 25 15 5 38 20 9 28 2 47 66 16 43 58 22 29 23 6 18 51 31 55 8 12 34 40 7 60 14 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.08 10 0.18 11 -0.18 12 -0.14 13 0.46 16 -0.09 17 0.1 18 0.81 19 0.5 2 -0.38 20 0.54 21 0.09 22 -0.14 23 -0.15 24 -0.15 25 0.14 26 -0.15 27 -0.15 3 -0.56 38 0.37 39 0.5 4 -0.65 40 0.37 41 0.15 42 0.15 46 0.15 47 0.15 5 -0.57 6 -0.57 7 -0.49 8 -0.49 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 4 5 18 anion 3 9 14 15 hydrophobe 5 1 11 12 16 17 rings 6 21 22 23 24 26 27 rings 6 3 9 10 11 12 13 rings 27 0 0 0 0 0 0 0 1 11