70357003 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 8 8 8 8 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 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 14 14 14 15 15 16 16 17 18 18 19 19 20 8 13 13 21 39 21 6 7 22 23 8 24 25 14 26 27 28 29 10 11 16 12 13 15 18 17 21 30 31 32 17 33 19 34 35 20 36 20 37 38 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 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 1.2327 0.3791 -0.2355 -0.2307 4.9513 3.5227 5.9318 2.5458 -1.8906 -1.059 -3.1275 -1.4412 0.2288 7.3601 -3.4961 -1.522 -2.6573 -3.9591 -2.3607 -3.5769 -0.5956 4.9963 5.2467 3.2071 3.4721 5.8781 5.6564 2.8276 2.5425 7.6774 7.4561 8.044 -4.4426 -0.5816 -2.9714 -4.9143 -2.064 -4.2294 0.3333 0.039 -0.3788 -3.3578 -3.2481 0.6391 0.4899 0.9075 0.1807 0.7548 -0.3617 0.5934 -1.6192 -0.2421 1.023 -0.6796 2.0278 -1.7779 1.7099 3.1261 2.9674 -2.7934 1.4601 -0.2757 1.4058 -0.3086 0.0968 1.834 -0.7533 0.9963 0.0984 1.845 1.2162 -0.827 2.1978 -2.7519 1.6092 4.1055 3.8227 -4.1465 -0.1237 -2.2203 1.1525 -1.1179 -0.0691 0.4492 1.0724 -0.6764 -0.1339 -0.3186 0.5348 0.1495 -1.0044 0.5643 0.9993 -0.5984 0.8072 0.7195 -0.4062 0.2514 -0.0312 -0.7949 -0.5974 0.9643 1.2 1.8084 1.5894 -1.1761 -1.4088 0.0716 -0.1522 1.3967 1.5153 -1.1171 1.1741 1.2307 -0.7701 0.4007 1.0229 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0431900B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.9692 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.605 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17906172111467228011 11315181 36 18040712623850127064 12107183 9 18118391853532055912 12390115 104 18342189829772114048 12788726 201 17754481240904384394 12892183 10 18114186302363963266 13004483 165 17767113581446008798 13140716 1 17975985580438734923 14178342 30 18116452379107635549 14420673 8 18045220441220389330 14844126 61 18189056571557707243 15042514 8 18192157203196536283 15230672 131 18337394821879751478 16945 1 18118152237222319285 17780758 139 18114174298468161680 17844677 252 18338518659985682704 1813 80 16226054353881530726 20554085 129 18126260005236598529 20645477 56 18272652368161747136 21401589 2 18130232557943433625 21650355 55 18191590963239650099 21756936 100 18342447154511436652 2334 1 17901129442483947609 23402539 116 18270677701092042975 23559900 14 18195833798591935806 2748010 2 17755891631540171053 5364581 5 17982154928326426824 58807428 26 18261404295221090403 7364860 26 17834967364937213159 9981440 41 18335425617147389969 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 408.69 11 3.56 1.19 28.79 1.36 0.32 -8.12 -4.74 -4 -0.08 0.13 0.3 0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 867.651 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 229.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 53 64 36 40 66 15 54 62 65 25 59 37 28 7 61 56 8 52 5 34 27 9 45 50 51 55 23 19 21 63 17 14 29 42 4 49 33 12 24 10 16 41 57 18 67 58 35 22 2 6 38 31 60 43 26 30 11 3 48 47 13 32 39 44 46 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.43 10 0.09 12 0.09 13 0.63 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.63 3 -0.65 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.5 4 -0.57 8 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 21 anion 6 9 10 11 12 15 17 rings 6 9 11 16 18 19 20 rings 21 0 0 0 0 0 0 0 1 1