531641 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 8 8 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 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 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 19 19 20 20 21 22 22 23 16 18 18 21 23 5 6 24 25 7 26 27 8 28 29 9 30 31 10 32 33 11 34 35 12 36 37 13 38 39 14 40 41 15 42 43 16 44 45 17 46 47 48 49 50 51 52 19 20 21 22 53 54 23 55 56 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 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 44 45 46 47 48 49 50 51 52 53 54 55 56 4.755 6.0596 7.8873 -4.0477 -5.2948 -2.7354 -6.6393 -1.5251 -7.846 -0.1827 -9.1862 1.0273 -10.426 2.3662 -11.7387 3.5755 -12.9353 5.9331 7.0829 8.391 6.8863 9.4476 9.1452 -4.0712 -4.0865 -5.2573 -5.2532 -2.6954 -2.6988 -6.6687 -6.7092 -1.568 -1.5776 -7.8454 -7.7492 -0.1448 -0.1194 -9.3007 -9.1534 0.9873 0.9661 -10.4506 -10.3326 2.3892 2.4566 -11.725 -11.846 3.5886 3.5334 -12.9938 -12.8724 -13.8632 8.606 5.9002 10.4754 9.9333 -0.3099 -2.2023 2.2285 -0.5734 0.3131 0.2129 -0.4191 -0.7213 0.5217 0.0174 -0.2054 -0.9218 0.6931 -0.1826 -0.0848 -1.1045 0.8515 -0.9892 -0.0499 -0.5174 1.32 0.3864 1.7368 -1.3 -1.1492 0.8811 1.0523 0.798 0.924 -1.0079 -1.1314 -1.4263 -1.3191 1.0814 1.2592 0.6539 0.685 -0.9061 -0.8158 -1.5599 -1.5876 1.3282 1.3649 0.5044 0.4552 -0.7203 -0.7459 -1.7787 -1.6994 1.4799 1.5049 0.2755 -1.581 1.7703 0.0449 2.4825 0.0032 -0.1233 0.0252 0.0851 0.174 0.1392 0.0979 0.071 0.1329 0.1086 -0.0218 0.1152 -0.0868 0.0826 -0.188 0.0033 -0.2569 -0.064 -0.0552 -0.1154 0.0132 -0.1053 -0.0347 0.9066 -0.8479 1.1122 -0.6362 1.0657 -0.6947 -0.8271 0.9289 0.9106 -0.8474 1.076 -0.6732 1.0012 -0.7596 0.815 -0.9333 1.0063 -0.7545 0.8073 -0.949 -0.7733 0.9712 -1.0809 0.6797 0.8676 -0.9165 0.6376 -1.1329 -0.3287 -0.1704 0.063 -0.1513 -0.0239 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00081CB900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.1898 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11061554 47 17748822991523756845 11211813 74 17988920120076366632 11315181 36 18273501178575372115 11638347 137 16298380250611046866 12522641 33 17989772189484140359 14251764 46 18410855456666722243 14251920 1 18410573976561523042 14251920 17 18412544335785064560 14344974 52 18335701676745463283 14428016 248 17988648489127437033 15061470 23 18411135819616551617 15510794 2 18186524310564228675 155225 1 18409448102788753912 15773216 30 14548474474311074268 16120349 18 18411981386459299728 16728433 110 18333452054549106597 20812841 46 18040713680580984480 21095086 128 9871751286627937159 21362267 2 18339909507165901925 21362267 313 18264202505274940139 21792934 111 17458346359770152268 232437 2 17918273148228113623 23581129 1 18409449180508923659 3092352 35 17632579331799621166 335352 9 17560798840946557555 33684 2 10665229250808398267 59520647 119 18202562908449482823 59521270 166 12967134888320774441 59521506 201 17200217452068425120 67123 10 18412263939440880299 9663363 56 16805602569923240813 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 456.61 52.08 1.43 0.62 98.3 0.24 0 17.48 3.85 -3.92 0.02 0.13 0 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 880.517 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 276.6 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 30 69 31 76 44 24 42 75 61 51 27 91 40 43 93 85 62 63 83 70 84 64 55 19 15 56 39 66 81 52 9 67 38 36 60 65 2 50 41 89 82 90 71 49 11 87 16 21 7 37 45 34 20 46 68 80 3 92 4 47 23 12 6 17 88 86 22 74 26 32 33 59 13 54 72 79 29 73 35 53 8 77 48 78 10 57 5 28 14 58 18 25 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.43 16 0.28 18 0.63 19 0.09 2 -0.57 20 -0.15 21 0.16 22 -0.15 23 0.16 3 -0.62 53 0.15 54 0.15 55 0.15 56 0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 6 3 19 20 21 22 23 rings 23 0 0 0 0 0 0 0 1 1