42992348 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 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 2 2 3 3 4 4 5 6 6 6 7 7 8 9 9 9 10 10 10 11 12 12 13 14 14 15 15 16 17 18 19 19 19 20 20 21 21 22 22 23 24 24 24 15 17 7 9 8 24 16 17 25 11 12 14 8 13 11 10 26 27 19 28 29 30 13 31 32 18 33 16 20 21 18 25 34 35 36 22 37 23 38 23 39 40 41 42 43 1 1 1 1 1 1 1 2 3 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 14 6 33 18 17 25 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 -3.4897 5.1661 3.8424 -3.4252 0.0005 1.0178 3.8053 3.1407 5.7602 7.12 1.747 1.6823 3.076 -0.4513 -4.9995 -4.7624 -2.6732 -1.2603 7.8083 -6.3001 -5.8678 -7.3764 -7.1653 4.1395 -0.5349 5.1255 5.8729 7.0033 7.7525 1.2363 1.1275 3.5799 -0.8892 7.968 7.2109 8.7836 -6.4725 -5.7144 -8.3913 -8.0147 4.7529 3.2165 4.7001 1.6328 -0.7164 -1.2522 -0.8869 2.4385 -0.8558 -0.7629 -1.0329 0.5119 0.6511 -1.0793 -0.5858 -0.5393 -0.9034 0.8127 -0.533 0.1679 0.1879 1.948 1.3233 -1.396 0.4478 -0.8945 -0.1133 1.4297 1.3636 0.4981 0.6027 -0.2021 -1.2915 -0.4116 -0.3363 -1.8773 2.0004 2.8143 2.0207 2.3702 -2.4464 0.8227 -1.5605 -0.441 0.3285 0.6331 0.2811 -0.4695 1.9143 -0.2657 0.3769 -0.3719 -0.4289 0.7673 -0.8855 -0.2182 0.7958 -1.5683 -1.5968 -0.3426 0.1374 -0.1591 -0.0543 -0.0817 -0.6043 0.2768 -0.321 0.1115 -0.1836 2.7199 0.1706 -0.6085 -1.9757 0.8709 -0.4911 1.7326 -2.4871 -2.5379 -0.5472 -1.686 -0.3025 -0.113 0.5071 -0.5517 0.2152 -0.3087 3.5636 3.1084 2.1488 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 029002DC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.0652 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17346599686615611428 10968037 39 18412547609367347567 11315181 36 18272938220263923025 12236239 1 18114183007971137623 12516196 113 18202003218274946021 12730499 353 16917349221244248782 13073987 5 16153699873927966023 13533116 47 17458339689822974674 13899415 154 17489871544208193928 14251764 18 18187364337552759407 14341114 176 16128370485084220851 15183329 4 18335699421824433141 17844677 252 16056883499015904971 18681886 176 18130502024523367323 19377110 9 17749387035860024345 20511986 3 17676759916284261807 21033648 29 16486395583350965043 21150785 3 18131354123969278500 21267235 1 18341618144772843991 21792961 116 16845304813288598166 221357 26 15410897345254581642 22224240 67 16805322232553648608 23536379 177 16515404032970369407 23559900 14 18343298193960353465 249057 3 14333405666754651340 300161 21 17821449049567031775 3004659 81 18408606963635230069 335352 9 18342172260110510501 3411729 13 18269547419875817216 34797466 226 17704081702836092644 4073 2 18409174319940818983 4325135 7 18411984671644921476 4340502 62 16370727037238966906 5104073 3 16081918240271457812 5758199 1 17894633673504828646 67856867 119 18262243330194483205 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 496.64 21 1.73 1.38 1.96 0.77 -0.8 4.36 1.51 -0.01 -0.03 -2.73 -0.29 -1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1055.913 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 34 74 77 52 46 26 66 38 78 49 61 71 56 79 42 33 21 31 60 12 37 50 17 43 15 28 40 54 59 63 41 22 64 67 11 4 75 57 53 10 58 20 27 45 47 48 44 68 7 65 76 36 69 62 39 29 23 30 70 13 72 51 5 73 2 18 19 55 25 24 6 3 16 9 14 32 8 35 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.18 15 0.04 16 0.23 17 0.33 18 0.11 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.49 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.56 6 0.03 7 0.08 8 0.08 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 4 15 16 17 rings 6 15 16 20 21 22 23 rings 6 6 7 8 11 12 13 rings 25 0 0 0 1 1 0 0 1 1