9820874 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 9 8 8 8 7 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 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 11 11 12 12 12 14 14 15 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 23 23 24 24 26 27 27 27 25 13 16 20 24 10 15 34 16 17 36 18 19 41 9 10 28 29 12 30 31 11 13 14 13 32 33 15 16 35 22 23 20 39 40 21 37 38 42 43 27 44 45 25 46 26 47 25 26 48 49 50 51 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 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 2.1148 -4.6695 -2.3143 3.9809 -5.1646 -1.3257 7.3009 -7.3517 -7.7778 -5.8727 -4.98 -6.9472 -5.4433 -3.6815 -3.825 -2.4183 0.0252 6.2591 8.5211 4.9764 9.6063 0.4161 0.9634 2.6838 1.7455 2.2927 10.8853 -7.6664 -7.8372 -7.6559 -8.8418 -7.1451 -7.2293 -5.5601 -3.1058 -1.5083 8.88 8.3251 6.0514 6.5772 6.9778 5.1445 4.6691 9.2594 9.8254 -0.247 0.6705 2.9845 11.281 10.7094 11.6504 2.5683 2.1761 1.1434 0.867 -2.3627 -0.7335 -0.559 -1.0987 0.31 -1.1985 -0.1472 1.4147 1.2228 -0.697 -2.0677 -0.0178 -0.3257 0.452 0.0038 -0.1528 -1.0661 0.9448 -1.1953 0.4763 1.3458 -0.7942 -0.5089 -1.2722 -1.8511 0.3921 0.4594 1.4341 2.3867 -3.2924 -2.8691 -1.6677 0.8275 0.4066 0.9014 1.2701 -1.3312 -0.5539 -0.9667 -1.9062 -1.4637 1.6757 -2.1858 -1.4911 0.3125 -0.1351 -1.2898 0.3123 0.0243 0.7226 -0.7829 0.2481 -0.2484 -0.0646 0.0506 0.4964 0.14 0.1279 -0.1767 0.0196 0.2421 0.3137 0.28 -0.3835 -0.1676 0.4989 -0.7154 0.5876 0.039 -0.9395 -0.6504 -0.0943 -1.0731 1.1932 -0.9849 0.6812 1.5848 0.281 -1.2544 0.2425 0.2815 0.4146 -0.6074 -0.1301 1.5001 0.812 -0.8258 0.5178 -1.7221 -0.0449 1.2017 -0.4109 0.478 -1.2784 -1.5369 0.5873 2.207 1.2474 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0095DACA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.9067 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.989 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18060418049805020456 10076449 9 11963391838733932646 10299344 5 17821729438449643106 106641 1 15410895175874149046 10674148 151 17967529091377096216 11135926 11 18335132085945103239 11315181 36 17418380190685476523 11719270 70 18201723946674883878 12838862 33 17989479706315578990 13885169 127 18335138670234890932 14251764 18 18113901563053604942 14251764 46 15502376720858656531 14428016 248 12967126134370472666 15183329 4 18113898269109068585 15247644 1 16732985331680584842 15510794 2 18130510752461740390 155225 1 12967123931627457626 15773216 30 7997428139377391664 1754911 235 10735876171354166954 19841028 212 18115021893554592514 20105231 36 12829492540737369056 21150785 3 10735876175738687726 21792934 111 18272082808723604232 22224240 67 16415479355423473334 232437 2 18260266336006286674 23559900 14 18343302591869591033 246663 6 14923944540470942966 3004659 81 18408887364870194665 3545911 37 18411425016690902261 4073 2 17969230095219698275 4214541 1 18411706500283908245 59682541 35 17918269862477639306 59755656 520 17023187162978612979 6126387 218 18342457032609118232 9663363 56 16128657449572233795 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 515.82 30.33 1.86 0.86 62.2 0.19 -0.03 -5.66 9.32 -2.56 0.12 0.99 -0.09 -0.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1094.208 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 54 37 56 15 25 52 31 30 57 36 39 19 59 66 17 34 64 22 24 58 13 5 11 21 63 45 46 8 68 14 47 28 62 18 10 26 16 42 38 6 51 65 2 41 27 7 40 49 9 29 60 53 48 3 35 44 43 55 32 50 4 61 20 67 23 12 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.19 10 -0.33 11 -0.09 12 0.06 13 0.6 14 -0.09 15 -0.3 16 0.72 17 0.12 18 0.27 19 0.27 2 -0.57 20 0.28 22 -0.15 23 -0.15 24 0.08 25 0.19 26 -0.15 3 -0.57 34 0.27 35 0.15 36 0.37 4 -0.36 41 0.36 46 0.15 47 0.15 48 0.15 5 0.03 6 -0.55 7 -0.9 8 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 1 7 cation 1 7 donor 5 5 10 11 14 15 rings 6 17 22 23 24 25 26 rings 6 8 9 10 11 12 13 rings 27 0 0 0 0 0 0 0 1 31