5353395 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 16 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 12 12 12 6 10 4 11 11 9 11 12 23 7 8 9 13 14 15 16 17 18 19 20 21 22 24 25 26 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 2 9 19 6 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 3.2918 -1.2202 -2.3331 -0.0914 -3.4548 2.3581 2.3733 3.0034 0.959 2.2474 -2.3349 -4.7988 1.932 1.7848 3.3931 3.014 4.0341 2.442 0.8709 2.3128 2.6214 1.2061 -3.3276 -4.8097 -5.2171 -5.3912 0.9884 -0.1481 -0.0433 -0.2491 0.0536 -0.4638 -0.4571 -1.7406 -0.3447 2.2734 -0.0466 0.178 -1.3856 0.3521 -0.4027 -1.7622 -1.8566 -2.6248 -0.3491 2.2907 3.2403 2.2029 0.0411 0.1635 1.1199 -0.6539 0.621 0.662 -1.3522 -0.1622 0.6745 0.0077 -1.5214 0.5478 0.5859 -0.0973 -0.1249 0.1591 -1.9061 -1.9643 -1.9201 1.6443 0.1934 0.2226 1.6895 -1.1869 0.2547 0.2231 1.6817 -0.9333 0.522 0.5474 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051AFB300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 20.0473 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.387 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12616999 72 17060345149084145612 12932764 1 18260545623610241319 14344429 50 18408324376383068606 177051 138 12685083791641238145 17834072 33 18270959154852009471 18186145 218 18412827975604270207 190213 19 17632297861186065947 20279233 1 18113620105399292435 20523700 14 16200152122666658477 20606313 2 18412263969163130432 20645476 183 16988562467476625605 20645477 70 18342738485852912671 22485316 2 18408319995516634587 3060560 45 18060147539689919622 3248919 1 17560797732022276919 449060 62 18341332292327958856 522135 26 18411984637306158379 5374978 207 14707208833788491493 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 229.1 7.87 1.49 1.08 9.71 0.59 0.37 0.55 -0.7 -2.17 -0.11 -0.28 -0.14 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 418.327 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 148.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 105 111 96 62 52 67 38 91 2 93 102 92 5 77 97 48 108 30 90 12 94 106 45 81 55 75 100 99 29 70 69 66 46 53 98 4 107 79 84 34 27 78 22 50 73 51 89 3 71 95 20 104 109 57 61 6 13 32 103 24 47 60 88 86 82 44 28 17 33 58 68 23 59 76 54 80 110 25 74 49 8 83 10 64 19 43 85 101 87 56 15 16 42 112 39 36 11 21 65 72 9 7 31 41 37 40 18 35 63 14 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.46 10 0.23 11 0.78 12 0.3 19 0.06 2 -0.09 23 0.37 3 -0.57 4 -0.51 5 -0.73 6 0.29 9 0.33 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 10 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 3 6 7 8 hydrophobe 12 0 0 0 1 1 0 0 1 2