45101898 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 57 58 59 60 61 62 63 64 65 16 16 8 8 8 8 8 7 7 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 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 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 16 17 17 17 20 20 20 21 21 21 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 28 28 31 31 32 32 32 2 28 31 18 19 23 29 30 13 18 39 14 23 40 19 24 56 20 29 59 27 30 60 15 19 34 16 18 33 17 35 36 21 22 37 25 26 38 23 28 41 42 43 44 45 46 47 30 32 48 50 51 52 53 54 55 29 31 49 57 58 61 62 63 64 65 1 1 1 2 2 2 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 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 13 8 19 15 34 2 1 14 9 16 18 33 1 1 20 11 23 28 41 1 1 24 10 32 30 48 2 1 27 12 29 31 49 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 57 58 59 60 61 62 63 64 65 4.6426 4.5923 -2.7635 -0.5137 0.2365 2.9436 3.3941 -1.8798 -0.5084 -0.0354 1.9298 2.2397 -2.0088 -1.9229 -3.3015 -2.7899 -4.5685 -2.2173 -0.7913 1.8863 -4.2739 -2.4478 0.4672 1.2331 -4.6533 -5.8124 3.1973 2.9294 2.6136 2.3872 4.5621 1.2334 -2.1017 -1.9533 -3.314 -3.3258 -2.6099 -4.5787 -1.4373 -0.2077 2.0763 -4.8922 -4.5778 -4.5187 -1.4161 -3.0994 -2.5751 1.3682 3.3459 -5.6096 -3.8648 -4.569 -5.7888 -6.7232 -5.8843 -0.3265 2.9848 2.6252 1.6708 1.3325 5.002 5.2582 1.1389 0.3962 2.162 -2.2498 -0.1983 -0.6706 1.5841 -3.4876 -1.4886 3.4997 0.1035 -2.3411 2.9555 -1.1859 1.4973 1.5487 -2.2953 2.012 -2.6961 1.4963 -0.8718 2.0228 -2.5717 -2.5983 -4.1108 -2.8256 3.4964 1.9566 1.9595 0.6307 -2.8085 -0.7643 2.8654 0.5216 5.0145 -2.9656 1.9555 3.1108 1.7185 -2.0221 0.4088 -0.1997 -1.8647 -3.228 -2.9141 -1.5869 -3.2479 -4.1778 -4.4115 -4.8394 3.211 1.0574 1.6603 1.5058 3.0457 1.604 1.5674 3.0523 3.2291 -3.8835 -2.3337 -0.5061 1.1066 1.5195 -0.058 5.3365 5.4459 5.4383 -0.9059 -1.2077 -1.7171 -1.7692 -1.6975 2.3042 0.664 0.293 0.1749 0.0449 0.2362 0.5212 0.1293 -0.1632 -0.5259 1.0202 0.1789 -0.6338 -0.6547 -0.1786 0.6642 1.4896 -0.6873 -0.4344 1.6348 -0.5832 1.1978 -1.2811 1.3665 0.3543 0.4894 -0.3241 -1.0132 1.1449 -0.5367 -1.5825 1.868 0.1649 1.1549 1.0204 0.6781 1.5118 0.4083 -0.1836 1.8496 2.3173 0.6815 -1.4843 2.1971 2.0799 2.2447 1.7132 -1.6188 -0.1181 -0.6006 0.9787 -1.4888 -2.2219 -0.4707 0.2945 0.3945 1.1072 0.7193 -0.8832 -0.7208 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.29 02B0334A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 86.1786 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.921 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10316853 100 18336271154685041067 10675989 125 17689123757183501028 1100329 8 18337679615926431341 11513181 2 18057889232542222062 12107698 1 18118676849775839794 12156800 1 16237095808218341158 12553582 1 18266447729298860140 12633257 1 18263065665669474578 12788726 201 17903925448249006838 12978246 48 17905036302869951464 13122387 1 18267572538357511876 13140716 1 18409722980358166008 13402501 40 18269274556550634142 1361 2 18341886347503979669 13642711 20 17613126613467697781 13726171 33 18264788691123206224 14020679 6 18187378605766511331 14114211 80 18129400240567917038 19930381 70 17978787913798150089 20764821 26 18339923719079932398 21033648 29 17917698124425707378 23559900 14 18342738481420294973 42626532 9 18043274472758153922 463206 1 18408890607412241108 5081480 168 17773066135798595278 6287921 2 18055644055805463598 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 611.99 9.74 6.22 1.52 3.87 1.89 -0.18 0.81 -0.45 0.04 -0.08 -0.34 -0.67 1.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1209.335 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 364.3 Conformer RMSD 7 2010.01.29 0.8 Diverse Conformer ID List 6 2012.02.08 1 21 8 16 14 9 15 13 2 20 6 11 17 10 19 4 7 18 5 12 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.23 10 -0.73 11 -0.73 12 -0.73 13 0.36 14 0.36 18 0.57 19 0.57 2 -0.23 20 0.36 23 0.57 24 0.36 27 0.36 28 0.23 29 0.57 3 -0.57 30 0.57 31 0.23 39 0.37 4 -0.57 40 0.37 5 -0.57 56 0.37 59 0.37 6 -0.57 60 0.37 7 -0.57 8 -0.73 9 -0.73 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 donor 1 11 donor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 16 21 22 hydrophobe 3 17 25 26 hydrophobe 32 5 5 0 0 0 0 0 1 108