46500332 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 9 8 8 8 8 7 7 7 7 7 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 1 1 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 8 9 9 9 10 11 12 13 13 13 14 14 15 15 15 16 17 17 17 18 20 20 21 21 21 22 22 22 23 24 24 26 27 27 28 29 30 30 31 31 32 32 33 33 35 35 35 34 20 21 23 35 10 12 19 7 14 18 8 16 11 19 46 18 29 25 25 52 53 15 16 17 36 37 19 38 39 40 25 23 27 24 41 42 26 28 29 26 30 31 43 28 44 45 47 32 48 33 49 34 50 34 51 54 55 56 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 11 -1 9 29 47 22 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 -11.2815 -5.6066 -3.8612 9.7743 2.8512 6.5801 6.081 4.7619 2.0732 8.3877 0.782 10.1725 8.9042 5.5973 5.8344 4.4494 6.1233 7.9566 3.0566 -4.2629 -6.4545 -1.5152 -3.3871 -7.7403 9.0356 -2.0132 -3.7649 -2.391 -0.083 -7.8631 -8.8136 -9.0593 -10.0099 -10.1327 -4.1811 6.6151 4.9576 6.8927 6.4238 5.2132 -6.0016 -6.6557 -1.3485 -4.4067 -2.0172 2.2746 0.251 -7.0333 -8.7297 -9.1552 -10.8457 9.7075 8.0072 -4.9611 -3.2891 -4.555 1.3994 -0.5076 1.6174 1.143 1.4796 -0.2815 -1.4962 -1.4223 -0.6465 1.2193 -0.2863 -0.1396 -2.1343 0.6017 2.0119 -0.1441 2.8974 -0.0066 0.3101 -0.677 -1.3285 -1.0507 0.3891 -0.5993 -0.8282 0.2023 -1.9299 -2.1168 -1.2455 0.221 -0.7443 0.8964 -0.0691 0.7512 2.5148 2.1156 2.432 2.5086 3.8977 3.0081 -1.5711 -2.2693 1.0467 -2.7945 -3.1004 -1.6054 -2.2608 0.3443 -1.3793 1.5357 -0.1815 -2.7119 -2.6078 2.0916 2.7408 3.4442 0.9867 -0.7911 -1.1987 0.0491 -0.6471 0.1461 0.4264 0.2876 -0.164 -0.0954 -0.3565 0.4313 0.8543 -0.1799 -0.5377 -0.0835 0.6802 0.1963 -0.332 -0.644 0.01 -0.3383 -0.8488 0.2686 0.5146 -0.6958 -0.2864 -0.1337 -0.1786 1.3901 -0.6104 1.6323 -0.368 0.7534 -0.1372 -1.2985 -1.0413 1.3508 0.352 1.2818 0.9812 -0.5172 -0.861 -0.1461 0.139 0.1025 0.1063 2.0809 -1.4884 2.505 -1.0522 1.082 0.9012 0.5037 0.4555 -0.5752 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C589EC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.1672 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.044 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 10447928369595912754 10165383 225 18059856156514157535 10580692 12 18408038499539535788 10674148 151 18272931635509450539 11135609 127 9871453341428417714 11456790 92 18343306985273073289 12089408 11 18341611550806119870 12522641 33 18131914853541601519 12664476 115 18272647956903540152 13553643 46 18409168797409532981 13740195 50 18260269651088004185 13947947 19 8646766699210637353 14117953 113 13398632774982898768 14251764 46 18202001036104590111 14344974 52 14764337255034605291 14359421 15 17677889026104753642 15061470 23 17775564247797064824 15247644 1 14056720140708438881 15510794 2 14996279193578849786 16728433 110 12107790730943487606 1818759 1 14201114613612052459 19841028 212 15141229993496615145 20105231 36 16877944949445516027 21362267 313 17988647329175342234 21781055 127 17989489589062357323 21792934 111 17703504467953261848 232437 2 18333730225625120486 24771293 8 18272939311212113613 3092352 35 18202280325528945175 4073 2 17749671909242751274 439807 62 18411699903082604264 44280117 145 17773026682387770279 44389302 135 18341605994142546210 59521660 218 16951138390798405597 9937071 3 17022903432927820066 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 649.68 42.94 2.15 0.97 2.62 0.75 -0.16 6.84 -12.42 -1.6 -0.13 1.56 0.19 -1.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1405.091 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 356.2 Conformer RMSD 7 2010.07.16 1 Diverse Conformer ID List 6 2012.02.08 1 111 93 110 83 48 97 84 28 70 43 56 59 69 102 23 38 101 27 114 4 71 88 90 62 76 29 99 32 104 68 94 18 115 50 49 40 25 34 66 6 109 116 108 100 112 95 44 82 106 3 77 21 37 55 87 103 22 72 63 33 73 57 113 98 41 75 45 80 46 51 105 10 91 79 58 31 64 85 96 24 36 92 65 54 89 7 35 20 12 11 81 47 74 61 86 30 13 42 78 14 107 2 16 60 53 52 8 19 39 67 9 15 26 17 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.19 10 -0.41 11 -0.51 12 -0.41 13 -0.88 14 -0.33 15 0.18 16 0.14 18 0.21 19 0.72 2 -0.36 20 0.08 21 0.42 22 0.09 23 0.08 24 -0.14 25 0.37 26 -0.15 27 -0.15 28 -0.15 29 0.3 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.19 35 0.28 4 0.24 43 0.15 44 0.15 45 0.15 46 0.37 47 0.06 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.4 53 0.4 6 0.65 7 -0.42 8 -0.23 9 -0.37 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 13 1 11 acceptor 1 13 donor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 9 donor 3 12 13 25 cation 3 6 10 18 cation 5 4 10 12 18 25 rings 5 6 7 8 14 16 rings 6 20 22 23 26 27 28 rings 6 24 30 31 32 33 34 rings 35 0 0 0 1 1 0 0 1 4