70680218 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 8 8 8 8 8 8 7 7 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 2 2 3 3 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 16 18 18 19 19 19 10 11 9 27 13 18 15 17 18 35 11 14 15 15 17 29 10 12 20 13 21 12 22 23 24 25 26 16 28 17 19 33 34 30 31 32 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 1 2 1 1 1 1 1 1 1 1 9 2 12 10 20 2 1 10 1 9 13 21 1 1 11 1 7 12 22 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 1.3103 2.9654 2.7321 -2.1604 -4.3391 1.7329 -0.868 -3.2341 2.499 2.5604 0.39 1.0215 2.6939 -0.8682 -2.0848 -1.9699 -3.2907 2.8566 -1.947 3.098 3.3547 0.2609 0.7417 0.7119 1.8754 3.6324 3.904 0.0841 -4.122 -2.5278 -0.9333 -2.3774 3.7553 2.9755 1.1183 -0.6806 -2.9694 1.7152 -2.7904 1.2323 3.4549 -0.8482 -0.7773 -1.7487 -0.6355 -1.5235 -1.8578 0.748 0.5364 -1.5639 1.2861 0.603 3.0435 2.7758 -1.5527 -0.7927 -2.436 -1.1215 -2.846 0.9618 0.798 -2.8458 1.0405 -1.2716 3.2347 3.1776 3.086 3.124 3.723 3.8919 1.0209 -0.1597 0.7195 0.2718 -0.1968 -0.5473 0.1829 0.0386 -0.7304 0.3062 0.3133 -1.0283 -0.3169 0.0657 0.1723 -0.0623 -0.0819 0.2179 -0.1855 -1.6247 1.0443 0.9075 -1.7914 -1.3827 -1.0101 -0.8823 0.0627 0.0875 0.0286 0.6214 -0.1305 -1.1431 -0.4029 1.0678 0.0658 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04367E9A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.2838 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.865 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18265335203640544068 10608611 8 18411136922315059043 10616163 171 18193839464355129553 10967382 1 18410573942223026601 12403259 226 18118684314349469375 13140716 1 18408327704803615651 13897977 150 18411416258530080973 14026960 21 18193841667778444776 14223421 5 18337393836996760165 14250199 8 18341894048169292829 14648413 74 18411703170977619018 14787075 74 16814887106777658914 15375462 6 18339926033845771670 16945 1 18410293575416690539 18186145 218 18126284130267859355 19591789 44 17619351347533197440 21501502 16 18341891900596298699 21524375 3 17912086354742877090 21618674 68 18340485668316224295 23227448 37 18410852200643727301 2334 1 18050567649021409505 23402539 116 17838325286006548662 23419403 2 16328294856256946566 23557571 272 18338528550277169327 23559900 14 18341608170593030542 2748010 2 18337681926223139167 3084891 72 17545881525457472894 44154327 71 17760933243881797100 5939293 188 18194674874470816488 7097593 13 17970041401873432018 7364860 26 18413389821904155156 74978 22 18338518530023567691 7832392 63 17907859505042934481 9709674 26 18411700989171305279 9981440 41 18120649395252857256 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 345.83 6.13 3.93 0.78 2.67 1.92 0.03 1.2 0.17 -2.2 0.3 -0.29 -0.1 0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 717.798 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 196.5 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 17 23 28 9 12 21 30 10 7 19 4 24 26 11 15 6 29 13 20 22 31 14 5 32 16 18 25 8 2 27 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.56 10 0.28 11 0.58 13 0.28 14 -0.04 15 0.69 16 -0.12 17 0.62 18 0.56 19 0.14 2 -0.68 27 0.4 28 0.15 29 0.37 3 -0.56 35 0.4 4 -0.57 5 -0.57 6 -0.68 7 -0.47 8 -0.49 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 8 donor 5 1 9 10 11 12 rings 6 7 8 14 15 16 17 rings 19 3 3 0 0 0 0 0 1 3