3162309 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 8 8 8 8 7 7 6 6 6 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 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 11 11 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 23 25 25 26 26 28 28 28 29 29 29 16 20 19 24 12 24 10 15 35 27 28 29 8 9 13 30 10 31 32 12 33 34 11 12 14 21 22 15 23 24 17 19 36 18 37 38 20 39 40 41 42 43 44 25 45 26 46 47 48 49 27 50 27 51 52 53 54 55 56 57 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 7 8 9 13 30 3 1 16 1 17 19 36 3 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 5.2897 4.1854 -0.9145 4.6279 1.5104 -7.1251 -2.1998 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-1.0272 1.2839 -1.4392 1.0628 -0.6284 0.0027 1.4608 -0.1499 -1.309 0.0221 -1.6325 0.283 -0.8018 -1.2548 0.5308 2.0121 1.2866 -2.3778 1.8864 -0.8558 0.8661 0.3841 -2.1943 2.0817 -0.6844 -1.4744 -1.8014 1.6725 1.1043 2.0542 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003040C500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.2321 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.832 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18411418372155943072 10280341 67 10737871828257277342 10411042 1 18411702071450387692 10622 236 18263078817571491086 10693767 8 18339354270809427971 11273773 46 18335697192583270175 11408170 108 18043823198829833003 11410812 94 16371280006084135686 11463208 1 17972327484597005339 117089 54 18339088077632720818 11809386 21 18192148205455815616 11963148 33 18124310768678633998 12166972 35 18113059337363130412 12236239 1 17487348273293324793 12422481 6 17275104981784449652 12760667 363 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10 16226605174478374461 21130935 74 18197219364037825747 21267235 1 18341619251756451428 21344244 181 18113339751398984403 21365058 113 17531250612506399861 21585483 132 17751632153560095210 21682296 61 18409733967327451659 21703447 108 18410282607009402192 22002106 203 18337382739941887522 22311459 1 18267584800933130440 23522609 53 18052856681828346120 23559900 14 18335133219663215345 23569943 247 18412263922388482731 255183 451 18410297999897572596 34797466 226 16733826544412827093 3504750 166 17988640766623036829 3918712 181 10665241371212409678 397830 11 11599718528124314653 406291 66 18411135810167222262 439807 62 18334017168195334903 4461854 278 17846498132679015814 44880568 143 17022896852468295500 46194498 28 17459745011659802965 465052 167 18343867740229063772 474113 269 18271799134580992631 5104073 3 18060420184072062080 513202 73 18411984624669293405 54039377 194 18413112745275006806 5470011 282 17822015328146495038 5718773 13 18411135822877609142 6201320 77 17461194065047889187 636775 8 18340496561039609366 6712543 237 15770058319951700535 70251023 43 18408323310873262968 7970288 3 18411416211327866134 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 563.37 22.27 4.94 1.01 2.94 1.37 0.01 -33.72 0.25 -5.94 -0.68 1.27 -0.55 -0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1212.191 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 311.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 61 48 89 55 59 88 60 58 40 8 19 43 14 26 94 79 29 97 52 33 91 50 31 4 18 35 54 2 82 53 25 66 11 45 34 81 83 37 67 36 70 13 63 7 10 86 68 44 3 87 75 99 24 73 46 23 47 77 16 28 90 98 38 95 32 27 71 20 74 80 93 21 9 72 62 41 56 84 15 6 64 92 69 30 5 65 39 96 51 17 76 49 85 57 22 12 42 78 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.56 10 -0.33 11 -0.09 12 0.6 13 -0.14 14 -0.18 15 -0.24 16 0.28 19 0.28 2 -0.43 20 0.28 21 -0.15 22 -0.15 23 0.18 24 0.81 25 -0.15 26 -0.15 27 0.1 28 0.37 29 0.37 3 -0.57 35 0.27 4 -0.57 45 0.15 46 0.15 5 0.03 50 0.15 51 0.15 6 -0.84 7 0.14 8 0.18 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 5 1 16 17 18 20 rings 5 5 10 11 14 15 rings 6 13 21 22 25 26 27 rings 6 7 8 9 10 11 12 rings 29 2 0 2 0 0 0 0 1 20