46871778 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 9 9 9 8 8 8 7 7 7 7 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 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 17 19 19 20 21 21 22 22 23 23 24 25 25 26 26 27 28 28 28 11 18 16 20 28 14 15 16 16 17 38 18 25 18 26 12 13 29 14 30 31 15 32 33 34 35 36 37 19 39 40 20 21 22 23 41 24 42 24 43 44 27 45 27 46 47 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 40 41 42 43 44 45 46 47 -2.6827 -2.179 -4.0272 4.4843 -1.3372 -3.8738 0.3484 -1.6665 5.008 6.724 3.2244 2.3081 2.6057 0.8956 1.2032 -0.9128 -2.9852 5.4445 -4.0572 -4.452 -4.6603 -5.4497 -5.6581 -6.0528 5.9795 7.6429 7.3263 -3.2005 3.3492 2.2658 2.7042 3.2438 2.5702 0.9126 0.2823 0.7672 1.2411 -1.3423 -3.0156 -3.1438 -4.3635 -5.7733 -6.1279 -6.8309 5.6338 8.6755 8.0843 -1.9942 -3.0329 -3.5499 0.9949 2.8584 -1.545 1.2752 0.7948 -1.1316 0.495 0.8804 -0.0394 2.2702 -0.0806 2.1921 1.7215 1.1029 0.0824 0.8136 -0.4975 1.8739 -0.7486 1.6228 0.3115 -2.0051 -0.4284 -1.7063 -2.5302 0.4875 0.315 -1.0582 2.9106 2.7459 -0.5424 -0.7189 3.1952 1.8167 -0.1473 2.1529 0.5034 2.901 -1.764 2.4483 0.1163 -2.9848 -0.1019 -2.4269 0.98 -0.8757 0.1696 -0.4931 -0.0931 -0.9198 0.1076 -1.0368 0.2435 -0.2228 0.1572 -0.6469 0.2806 -0.0666 0.87 -0.3262 -1.5435 -0.143 -0.5329 -0.2677 0.1438 0.6741 1.0856 1.3508 0.5805 0.1284 0.5421 -0.1457 1.1768 -1.6857 -0.7007 0.901 -0.7084 0.9281 -0.6995 0.9075 1.8996 -1.198 -1.8579 -2.4473 -0.0511 0.8858 1.6124 2.083 0.8928 0.0662 0.8182 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CB34E200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.3263 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18335144184925432608 11135609 149 14780926587869746602 11135609 99 18338510834766447926 11135926 11 18336255748511438598 11315621 246 13407372805818357945 11387372 6 17822582715450382443 11405975 8 18342457092422402409 11456790 92 17917726716766185289 11524674 6 17632574946432141111 117089 54 17680441240534912211 12107183 9 18341901783669481641 12166972 35 17603874390634730268 12596602 18 13326850024260068196 12643181 29 18409441475553775026 12760667 363 18343015579878325468 14251751 18 18408603686696229806 14420673 8 18410858763285274459 14856354 85 18342461451998610221 14866123 147 18410014377522051451 15021287 119 17676214562806993749 15183329 4 18186793686887000578 15230672 131 18044366141579720674 15348495 7 18059849614735497864 15352257 5 18408885135898024210 15537594 2 17967809440165137267 15799311 1 18337404793785405996 16110190 28 18410857659178044711 17492 89 17978510059742828515 17780758 139 18272933817331925857 21150785 3 14996293504926720712 21315763 191 18409452492029130892 21403212 168 18271814467899140585 23035841 295 18408041797283420600 23516275 137 18045803198961561522 23522609 53 18193587577567156388 23559900 14 18337942484862690240 4073 2 18263082287652151352 4093350 32 16343430483852564382 444769 64 18334860489318878690 445580 37 9943520860744701002 484985 159 18338510937412945295 5104073 3 18130505339779593632 559249 180 18411417298138818553 6371380 46 18272926086428119241 6437827 68 18409727353125496582 7226269 152 17846499193118406921 8863177 126 18340764948733490728 999808 66 17894923931668392449 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 516.87 19.65 3.11 1.02 25.79 1.73 0.02 6.49 -4.17 -2.51 -0.13 -1.11 -0.07 -0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1097.119 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.1 Conformer RMSD 7 2010.09.21 1 Diverse Conformer ID List 6 2012.02.08 1 17 63 73 93 69 39 85 57 68 78 86 56 15 31 2 91 44 42 60 34 71 48 58 38 92 65 76 66 80 83 40 64 19 53 51 95 45 36 37 22 35 70 30 67 90 72 28 75 7 88 9 13 20 27 84 62 24 81 29 94 50 21 16 52 79 26 61 25 10 33 46 77 82 14 89 87 23 18 49 59 74 41 32 47 5 54 8 43 6 11 3 4 55 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.34 10 -0.62 11 0.28 14 0.3 15 0.3 16 0.69 17 0.44 18 0.7 19 -0.14 2 -0.34 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 0.16 27 -0.15 28 1.3 3 -0.34 38 0.37 4 -0.36 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.36 7 -0.66 8 -0.73 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 acceptor 3 9 10 18 cation 6 19 20 21 22 23 24 rings 6 7 11 12 13 14 15 rings 6 9 10 18 25 26 27 rings 28 0 0 0 0 0 0 0 1 2