60193876 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 19 19 20 20 21 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 27 28 28 30 30 31 31 32 33 33 34 35 35 35 13 47 14 18 32 35 8 10 14 11 15 18 18 28 50 9 11 36 10 12 37 13 38 39 40 16 17 41 42 15 43 44 19 45 20 46 21 48 21 49 27 23 24 29 51 26 54 55 25 52 53 26 56 57 58 59 29 30 31 32 60 33 61 34 34 62 63 64 65 66 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 2 1 1 1 2 1 2 1 1 1 1 1 1 8 5 9 11 36 1 1 9 8 12 10 37 2 1 10 5 13 9 38 2 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 -2.0919 2.1446 3.1528 9.0443 0.7219 2.6752 4.8179 0.3679 -0.9928 -0.6357 1.3372 -2.267 -0.7296 1.9416 3.0788 -2.2688 -3.4199 3.5306 -3.4234 -4.5745 -4.5763 -7.9722 -9.1679 -8.4331 -9.2308 -9.6998 -5.759 5.6912 -6.7532 6.9528 5.2902 7.8134 6.1508 7.4125 9.8723 0.3356 -0.9971 -1.0132 1.1224 1.3141 -0.3546 -0.1867 3.6671 3.7077 -1.3826 -3.445 -2.1222 -3.4096 -5.4657 5.1671 -7.7838 -9.0989 -7.6122 -8.9229 -9.9412 -8.5967 -10.0722 -10.7905 -9.2905 7.2722 4.3148 5.8362 8.0294 9.4282 10.1237 10.8121 4.7569 4.0661 -0.9847 -1.4025 2.4138 1.0438 0.0766 1.2307 1.9251 2.8701 1.0911 1.068 4.3619 3.0045 2.1962 -0.234 1.592 -0.0416 -1.012 0.814 -0.488 -2.7756 -2.082 -2.9496 -1.6867 -1.1277 -1.285 -0.9688 -1.955 -0.6674 -2.2986 -1.6958 -3.3269 -3.0257 -2.503 0.3472 2.4727 2.5587 0.1915 1.9499 4.668 4.911 2.862 1.8456 -0.6556 2.6014 5.7188 -2.0246 1.2364 1.0129 -3.7473 -3.8192 -3.103 -1.5577 -2.8254 -0.9511 -1.9066 -1.0463 -0.1215 0.367 -2.5927 -4.3623 -3.8728 -3.0819 -3.1284 -2.0869 0.5 1.1489 -1.8929 1.1253 0.4248 -0.8774 -0.664 -0.3336 -0.5563 0.6088 -1.4849 -0.4638 0.3948 0.5644 -0.0455 -0.9645 0.121 -1.1942 -0.8802 0.2051 -0.2956 -0.0481 -0.6946 1.3963 1.7156 0.3729 -0.2088 -0.273 -0.1361 0.2401 -0.4023 0.6238 -0.0186 0.4944 1.4984 0.3182 -1.5145 1.5916 -2.0681 -2.1661 -0.5878 1.1696 -0.6861 0.7791 -1.4302 0.5153 0.3608 -1.2765 0.6634 -0.4813 -0.5176 1.4658 2.1047 -1.6242 -0.926 2.2239 2.3806 0.3248 0.2254 0.3436 -0.7701 -0.114 0.7739 2.3153 0.635 1.8759 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C5400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.5341 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.129 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10100884 174 18333729118188911538 10411042 1 18411698785547490997 10533779 47 18337120081295216899 11297750 10 18411128156541035629 11409948 8 18341882023373934978 11456790 92 18271253793930148939 117089 54 18411423873517951730 11828532 37 18188218718191515627 11963148 33 17981882257098365926 12013929 94 18410575060244144374 12061779 8 13325702225006366226 12522641 68 11025801998278073377 12539745 222 18114176393695063805 13008946 282 17131263701059184449 13248334 5 18050850223885314157 13947934 56 18334572422084547509 13947947 140 18335425621005403495 14347424 109 17987521571313468393 14359421 15 17530959181637553387 14394314 77 18267303132344593024 14725015 67 18411135848789681759 15183329 4 8069730933202449990 15347591 1 18409730659955721061 15350500 55 11384117440459616775 15510800 12 18187085087242865475 15773216 30 18117002297962509348 16120349 189 9583519811160205233 16990366 60 18410294752343263755 16993427 108 18412539907979581623 17852330 53 17417819465024286960 19301679 30 18271534091384284990 19841028 212 18261111906453152539 2026 5 17968091984694992162 20721686 146 10592043570583044898 20771845 171 17968943127903508540 208703 8 18409725149374672659 21130935 74 18123182413174188970 21133410 127 10519443908174640866 21344244 78 16702032992890030985 21360443 89 18187638065495678098 21987483 16 18260820494235565322 23569943 247 18410294731760464811 25242607 90 18272082824832510051 306946 40 14117526399081244739 3383291 50 18408041818590348899 3986486 107 13767922395314228462 4112364 45 14620790539459418395 439807 62 18334016116049673271 4461854 278 17775284980387046814 45377200 153 16081943684612560843 4760202 70 18040727948947717134 5104073 3 17918279761544573529 54039377 194 18335138687393862606 5470011 282 17458915941058068199 5718773 13 18408886239314300631 5719381 82 18113335310402845147 57527295 17 15792279385609205820 6058803 2 17054978601139908821 6201460 15 17610328356033181898 6691757 9 15984810541985539261 9962374 69 18201150070451099751 9980921 7 11815893445491134683 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 681.86 31.88 5.27 1.24 12.04 4.66 -0.03 -49.08 -11.74 -1.51 -1.93 -0.11 -0.3 -0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1467.02 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 371.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 53 61 87 38 28 78 54 76 67 50 72 49 75 33 77 59 80 43 58 31 95 94 57 84 65 36 14 51 89 23 63 39 62 86 45 68 12 32 46 99 90 24 96 18 88 34 70 52 83 47 17 69 97 81 71 40 91 73 27 19 92 64 74 26 85 13 20 21 56 82 37 55 22 15 79 98 93 66 42 9 44 60 30 8 3 48 7 11 35 10 16 6 4 41 25 29 5 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 41 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 21 0.07 22 0.2 27 -0.07 28 0.12 29 -0.2 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 0.28 4 -0.36 45 0.15 46 0.15 47 0.4 48 0.15 49 0.15 5 -0.51 50 0.37 6 -0.66 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.55 8 0.22 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 4 5 8 9 10 rings 5 22 23 24 25 26 rings 6 12 16 17 19 20 21 rings 6 28 30 31 32 33 34 rings 6 5 6 8 11 14 15 rings 35 3 3 0 0 0 0 0 1 4