60184411 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 9 8 8 8 7 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 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 2 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 19 20 20 21 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 29 29 30 31 31 32 33 33 33 30 19 53 18 26 33 9 10 18 11 14 17 13 16 21 9 10 11 12 34 35 36 37 38 39 13 15 14 19 40 16 20 22 24 41 42 23 43 44 25 45 46 47 48 26 49 27 50 51 28 29 26 52 54 55 56 30 57 31 58 32 32 59 60 61 62 63 1 1 1 2 1 1 1 1 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 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 14 6 13 19 40 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 -5.6607 -2.1978 3.2819 4.2052 2.223 -1.7692 0.061 0.7259 0.9922 1.9791 -0.5679 0.8286 -0.2744 -1.6097 1.8781 1.3674 -2.2341 3.2485 -1.8108 3.2043 -0.8175 2.1236 4.3705 -3.6712 3.9697 3.4362 5.4616 -4.0069 -4.6671 -5.3384 -5.9986 -6.3344 3.6021 1.1553 0.3029 1.7905 2.7757 -0.407 -0.7711 -2.3885 -1.5925 -2.1922 -2.6234 -0.9059 3.6446 -0.6539 -1.8581 -0.5892 1.6658 3.9795 4.7731 4.9928 -2.3265 5.0913 6.2804 5.8752 -3.2419 -4.4218 -6.7743 -7.371 4.3527 2.7523 3.3368 -1.1774 -2.0119 3.8329 -4.1982 2.7231 1.1094 -2.134 1.4873 2.2429 2.1795 1.8975 -0.0625 -0.8285 -0.3484 -0.9083 -2.2125 1.4012 3.4483 -0.6597 -0.7279 -3.2817 -3.3362 3.748 0.9986 -1.844 -3.1277 4.5183 0.0784 1.5465 -0.2943 1.1742 0.2536 -5.4867 1.6291 3.0576 2.9627 1.5263 1.7774 2.9681 -0.8895 0.9363 2.4822 -0.055 -0.4911 0.2617 -3.7712 -2.9779 -3.9718 -4.3134 4.3336 2.8066 -1.698 -2.1977 5.4732 4.7344 3.9494 -0.3578 2.2688 1.6016 -0.0363 -6.2183 -5.5873 -5.7318 -2.6442 2.8773 -1.7853 -0.985 -0.0763 1.0411 0.5872 0.6559 -0.6709 1.244 1.4059 0.5235 0.8109 1.2769 0.0914 0.1478 -0.3139 -0.6175 2.7645 -0.3524 0.6672 -0.2072 0.3402 -0.5125 -0.71 -0.6365 -0.3649 -1.5055 0.2962 -1.6899 0.1116 -0.8813 -0.8884 -1.5616 -0.9118 1.9856 1.6097 2.4858 1.2718 0.7287 -1.0728 -0.5052 3.1827 3.3587 -0.4217 1.63 0.5504 -0.1494 -0.1283 1.179 0.7291 -1.0481 3.8229 -0.7535 0.3287 -1.2048 -2.1422 1.0703 0.7403 -1.0253 -1.2053 -1.5722 0.1457 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396575B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.2502 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.075 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17834974335944253096 10305334 12 17532633828167212880 10930396 42 18118655788068584770 11045515 52 17977666411726783164 11578080 2 17823717414874165396 11763715 3 17131559327767771634 12597179 24 18188206636184325945 12788726 201 16964081502082391792 13149001 5 18042138595451507563 13540713 4 18042143075139210475 13692114 37 17909244112219994392 14068700 675 17986389993243179912 14347332 77 17545885923678557606 14713325 29 17756142646123593491 15324884 4 17750256801540055017 15361156 5 17330867633327356182 15439362 3 18410011026735436461 15775530 1 18042986417436903299 167882 2 18410576201671411872 20775438 99 18268407179484740263 21033648 29 17022612071131605317 21344244 246 18412541033418970126 22182313 1 18042140893280096929 23522609 53 17774459234860086473 23559900 14 18410016520430572850 24771293 8 18271233921021258472 4015057 19 18263095322424116650 4017518 198 18269558407556967300 4409770 3 17689715685401638736 46194498 28 18262504932441658037 5085150 59 18124020485314505080 57527295 17 17917712461358675113 633830 44 18187356602960718385 6669772 16 18339363075291411798 6700243 42 17053324527566777678 6898599 12 17542792362162825404 70251023 43 18341047402941639353 9981440 41 18193835079298944464 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 639.3 11.7 6.34 1.83 13.79 1.86 0.59 -3.38 -6.73 -15.05 -1.73 2.13 0.48 0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1395.638 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 352.7 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 26 25 24 18 28 7 29 14 9 19 17 12 16 21 6 5 11 23 22 13 4 15 3 10 27 20 2 8 30 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.19 10 0.22 11 0.27 12 -0.16 13 -0.33 14 0.45 16 -0.15 17 0.41 18 0.57 19 0.28 2 -0.68 20 -0.15 21 0.26 22 -0.15 23 0.06 24 -0.14 25 -0.15 26 0.08 28 -0.15 29 -0.15 3 -0.57 30 0.19 31 -0.15 32 -0.15 33 0.28 4 -0.36 45 0.15 49 0.15 5 -0.51 52 0.15 53 0.4 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 7 0.05 8 0.16 9 0.22 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 cation 1 7 cation 4 5 8 9 10 rings 5 7 12 13 15 16 rings 6 15 16 20 22 25 26 rings 6 24 28 29 30 31 32 rings 6 6 8 11 12 13 14 rings 33 1 1 0 0 0 0 0 1 1