59924559 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 16 8 8 8 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 1 1 1 2 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 20 21 21 22 22 2 3 4 23 55 6 8 13 24 7 25 26 9 27 28 12 29 30 10 31 32 11 33 34 15 16 35 14 36 37 38 39 40 17 41 42 18 19 43 44 45 20 46 47 21 48 22 49 50 51 52 23 53 23 54 1 2 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 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 5 6 8 13 24 1 1 11 10 15 16 35 3 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 -4.9479 -3.732 -5.6834 -5.6282 3.8566 2.4643 1.5028 4.7527 0.136 -0.8376 -2.234 6.188 3.759 7.0142 -2.914 -3.1262 8.4576 -3.255 -3.1978 9.2894 -3.8794 -3.8222 -4.163 4.3059 2.0137 2.5839 1.9319 1.3497 4.7826 4.301 -0.2629 0.2531 -0.4153 -0.9189 -2.1002 6.1973 6.6555 3.3155 4.7393 3.1558 6.5569 7.0057 -3.263 -4.1181 -2.6839 8.4749 8.9138 -3.0387 -2.9392 8.8777 9.3201 10.3173 -4.1297 -4.0262 -4.0153 2.5656 3.6545 2.8547 2.5365 -0.869 -0.8529 -1.9131 0.1898 -1.826 -2.866 -2.8039 0.2203 -0.6378 1.3059 -1.4563 -3.9279 1.314 -0.7001 -0.9752 2.3693 0.5372 0.2622 1.0183 -1.857 0.1403 -1.009 -2.9113 -1.7755 -0.0067 1.1823 -0.8149 -1.9842 -3.867 -2.7317 -2.9937 0.4271 -0.76 0.3383 -0.6858 -1.4071 2.2872 1.1349 -3.8602 -3.9003 -4.9065 1.5079 0.3302 -1.0607 -1.5468 3.3701 2.1835 2.3585 1.1118 0.6195 4.5925 0.1645 0.2583 -1.058 1.4499 0.3802 -0.2892 0.2575 -0.3003 -0.4282 0.1399 -0.5151 0.2347 1.8911 -0.4601 -0.3443 0.0258 0.0431 -1.4658 0.9338 -0.6684 -1.3092 1.0906 -0.0309 0.2158 -0.1635 -1.369 0.1108 1.3323 -1.3797 -0.174 -0.2895 -1.507 -0.017 1.2259 -1.5889 1.3093 0.0842 2.1143 2.3731 2.3809 -0.2842 -1.5435 1.1105 -0.4392 -0.191 1.1218 -0.1173 -2.4678 1.8207 -0.5034 -1.7468 -0.2925 -2.1964 2.0959 0.3686 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0392604F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 28.8671 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.653 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17834957847496439807 10670039 82 18342736364502558554 11273773 118 18341622537875820898 11761917 87 15430858936577426992 12107183 9 18118953703537025882 12895837 130 18335706056636327880 14211702 104 8214153975522740280 14251764 75 18054798282456165257 14347329 18 18342730811094053586 14598715 104 17916291901278841024 14919807 6 18269854068894838900 15183329 4 14117525342218160932 15338160 23 18335144223912720675 15513586 35 17170416248755090733 155225 5 18341051813905506456 155225 6 18124036724296298449 15778101 99 18411139147456563894 16120349 189 18335412414491826949 16126227 98 18341619187758878689 16994733 274 18262514918863308256 18927931 339 9367075483802042506 20621476 66 18411140216998008818 21054139 6 11312065353128561404 21401589 2 18336832979536671731 270888 7 18338515227567834613 328310 18 17775574142969198154 3711267 37 17749960002986014588 397830 11 10881682456038419142 5104073 3 17967248685425976674 5718773 13 9079111155510416716 57634706 229 18271822193780240067 57724786 102 18191581947855863371 58260988 647 10662373849582537637 5937810 71 18270972344844944168 6327066 14 18337667521388066989 6328613 192 18408320008712454442 636775 72 18193837266371331568 6431902 208 9367348132784392624 7288768 16 18114749235528197883 7808743 9 18410853244094186659 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 459.57 22.17 4.27 1.22 57.88 0.48 0.2 23.45 -1.84 -7.56 -0.03 -0.71 0.17 -1.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 890.535 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 280.2 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 55 79 58 85 31 38 30 49 62 80 21 7 40 44 66 65 64 57 90 71 42 34 69 60 81 35 8 18 11 39 15 75 68 26 74 28 23 61 70 46 67 24 91 76 73 10 59 77 14 3 48 52 56 29 5 87 86 25 41 9 13 72 89 32 54 82 43 4 78 37 50 45 22 63 36 6 88 84 27 53 51 12 19 16 20 17 47 2 83 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 1.49 11 0.14 15 -0.14 18 -0.15 19 -0.15 2 -0.68 21 -0.15 22 -0.15 23 -0.01 3 -0.65 4 -0.65 48 0.15 49 0.15 53 0.15 54 0.15 55 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 13 hydrophobe 1 16 hydrophobe 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 15 18 19 21 22 23 rings 23 2 1 1 0 0 0 0 1 1