5355130 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 8 8 8 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 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 21 21 21 8 12 12 20 21 5 6 8 22 7 23 24 10 25 26 9 27 28 29 30 11 31 32 33 34 35 36 37 38 13 14 39 15 40 16 17 18 41 19 42 20 43 20 44 45 46 47 1 1 2 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 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 4 5 6 8 22 3 1 13 12 39 14 40 15 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 -1.4587 -0.5969 7.1181 -3.8015 -5.2188 -3.6694 -6.2946 -2.7837 -7.6991 -3.9999 -8.7756 -0.46 0.8346 1.9783 3.3249 3.5039 4.4207 4.7785 5.6954 5.8743 7.2293 -3.5605 -5.4894 -5.2164 -4.3039 -2.6432 -6.0389 -6.3195 -2.921 -2.9287 -7.7075 -7.951 -3.3394 -5.0359 -3.8724 -8.8227 -8.5759 -9.7557 0.7968 1.9545 2.6831 4.2999 4.8473 6.5453 6.6759 6.9405 8.2864 -0.3642 -2.4555 0.962 0.2602 -0.3439 1.4122 0.6724 -0.8644 0.0666 1.0421 1.0761 -1.2724 -0.572 -1.2546 -0.6738 0.7059 -1.5038 1.2557 -0.9541 0.4256 2.3799 0.697 -0.8139 -1.1482 2.2522 1.7995 1.1116 1.4926 -1.6525 -1.3106 -0.7455 -0.3804 0.2573 0.7072 1.9176 1.883 1.5189 0.5905 0.4797 -2.3163 1.3874 -2.5813 2.3341 -1.6054 2.8922 2.7273 2.6329 -0.0193 0.4513 -0.3729 -0.1543 -0.2447 0.8669 -0.6413 0.0973 -0.7116 2.3063 -1.0796 0.1835 0.0233 0.1763 0.0325 0.133 -0.204 -0.0033 -0.3402 -0.24 -0.2591 -1.1339 0.7084 -0.9919 0.5626 0.8389 -1.6133 0.084 -0.6537 1.0878 -1.4482 0.2575 2.6846 2.4088 2.9518 -0.3415 -2.0605 -1.1172 -0.2356 0.4111 0.3365 -0.2865 0.0902 -0.5247 -1.0534 0.7387 -0.3919 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051B67A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.0514 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.449 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17458063780780844684 10411042 1 17904761082474062002 10595046 47 17917151602563495387 11315181 36 18343586248990167059 12592606 108 9727625108469716805 13668630 136 12967128315638709413 13673619 4 14045734929479655595 14123256 10 18059853965637387109 14251757 52 18113894961710327248 14251764 18 17989210338804326313 14931854 50 18131354089662729521 15183329 4 17561086903611868154 15690457 1 8790881878939034541 1577012 14 17988933223367081945 18643901 69 14261348068722735189 20157964 124 18411700963475387094 20281389 69 18113334206964930372 20554085 129 16443057292986255313 21150785 3 17561362893794022508 221357 26 17632573842630762089 22224240 67 17313101952057301795 2297311 6 15626221308865933643 23035841 295 8142084260495849645 23081809 10 17489593311768313218 23402655 69 18273500096291079310 246663 6 13830128412933409487 312425 54 12973894748745578236 33532 11 10375870779473261141 335352 9 18412550886818174510 351380 3 10159700183413083860 4073 2 18114466746522681858 4325135 7 17846778499347382573 5104073 3 18260548970386953562 54446538 1 18202001001728865201 59682541 35 17603308168058036285 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 414.56 24.55 1.88 1.04 15.49 0.07 -0.53 12.63 8.11 -2.43 -0.15 1.87 0.38 -0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 823.752 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 246.3 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 58 50 64 39 26 48 32 31 40 18 25 56 30 37 22 3 62 49 65 13 54 34 17 9 59 41 33 6 15 36 51 4 28 24 63 7 57 2 14 43 12 11 23 47 44 27 46 16 8 60 55 52 67 5 45 19 20 10 29 42 53 38 21 61 35 66 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.43 12 0.71 13 -0.14 14 -0.18 15 0.03 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 0.28 3 -0.36 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 10 hydrophobe 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 5 4 5 6 7 9 hydrophobe 6 15 16 17 18 19 20 rings 21 1 0 1 1 1 0 0 1 1