59351412 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 16 8 8 7 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 2 2 3 4 4 5 5 5 6 6 7 8 9 9 11 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 6 8 9 11 10 7 8 10 13 14 7 17 18 10 15 16 12 26 27 19 20 15 28 16 29 30 31 21 32 22 33 23 34 24 35 22 36 37 25 38 25 39 40 1 1 1 1 2 1 2 1 2 1 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 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 4.7831 -3.1528 2.2645 3.2934 0.7402 5.5053 4.5499 3.3026 -1.8762 2.1569 -4.1636 -5.4862 -0.2961 0.4682 -1.6043 -0.8399 6.8225 4.9288 -6.2922 -5.9095 7.1714 6.2384 -7.5214 -7.1386 -7.9446 -4.233 -3.9566 -0.103 1.252 -2.3577 -1.0466 7.5563 4.2079 -5.9727 -5.2898 8.1858 6.5279 -8.1487 -7.4679 -8.9015 1.5498 -0.1276 3.0086 -0.3298 1.2663 -0.0001 -0.8796 0.9344 0.3296 1.7743 0.5745 -0.095 1.9068 0.1573 1.4386 -0.3111 -0.4081 -2.2142 0.3032 -1.1161 -1.7342 -2.6273 -0.3198 -1.7393 -1.341 1.616 0.5604 2.7688 -0.3492 1.9864 -1.1727 0.2836 -2.9202 1.0959 -1.4374 -2.0706 -3.655 -0.0102 -2.535 -1.8263 -0.5044 -0.3058 0.3916 0.4446 0.0573 -0.2819 0.2361 0.0914 -0.1867 0.1882 0.4159 0.1834 0.7366 -0.7438 0.6146 -0.8659 -0.5468 0.4974 -0.883 1.034 -0.2793 0.2361 -1.0991 0.818 -0.2485 0.075 1.4943 1.3698 -1.2998 1.1697 -1.4948 -0.9492 0.9 -1.5543 1.867 -0.4771 0.4379 -1.9299 1.4799 -0.4168 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0389A17400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.3803 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 11743836971489779743 10066227 112 8502655896522957807 10299344 5 18412548703845588027 106641 1 17632853136533966008 11386260 185 17167863118542116213 11646440 116 15626225714632233786 117089 54 18054235328377328566 11719270 70 17988925565846783079 12166972 35 18334860523594571620 12236239 1 18342742884316090208 12592606 108 18343298189243633511 13150687 139 12757151234946531472 13533116 47 18412825815415386864 13540713 5 16628536236731176933 13668630 136 18259984881681401699 13673619 4 18260266339072288836 13685833 64 18411138030685490898 13782708 43 18334853927046290663 13862211 1 18131069342390177725 13885169 127 18334856083405164501 14178184 131 18128818719773091695 14251764 18 17918276471509427304 15183329 4 17312818260713728321 15198563 99 17023174986625010477 15352257 5 18259988192938104971 15483637 11 18048318035499935970 15690457 1 18131064948575454039 16728433 281 16372671966324698645 17134984 74 17748827410849821642 17492 89 17978228263039488802 1768 124 17846779581484514966 1768 4 8502365664113316263 19301679 30 17916310433514064078 19841028 212 18188204279007345490 20028762 73 18131913745418693022 2026 5 18409446982314759203 20567600 75 18113614591088532765 21033650 10 16588300533085393485 21150785 3 16081369665731565215 21267235 1 18343306942618564940 21365058 113 17749111118998841733 21682296 61 18410577271450298603 22224240 67 12751235904959188213 23081809 10 18343310275276388001 23522609 53 18125755411046681785 23559900 14 18188490289358308737 23576562 1 13552055368022840107 28498 318 18409164399151011933 3004659 81 18113616793900372856 3014965 18 18410008849328948549 312425 54 14476957882880049452 33532 11 18409448085340067243 3383291 50 18342737416369587451 3472631 163 10881695589562704138 34797466 226 16805605909957493804 4073 2 18042689587936350002 437815 12 17894632560908099213 439807 62 18334576823771547010 44880568 143 17240198829182544469 46194498 28 17530964709502685908 465052 167 18342741823195066756 54039377 194 18341335488453715790 5718773 13 18337670807070164474 59755656 215 17603861200678893811 6328613 192 7925914781676101335 636775 72 11455628556646330051 6438161 24 18113328696732958002 9962374 69 18130213960513021334 999808 66 18114473327134908763 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 501.62 24.16 2.39 0.93 21.26 0.01 0.04 -16.8 2.23 -3.32 -0.53 0.85 -0.03 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1098.251 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 93 78 85 123 67 51 56 74 55 68 8 81 18 47 69 50 114 15 44 113 79 25 109 29 97 38 71 19 119 46 72 61 99 105 80 12 102 59 24 45 70 107 117 40 35 77 94 41 26 86 104 111 31 95 5 110 36 32 23 96 14 7 48 124 90 57 89 21 98 43 88 20 91 82 122 30 62 112 75 118 17 100 28 101 58 60 16 2 6 87 53 115 103 33 37 11 64 3 52 34 76 54 27 116 22 108 66 9 106 39 4 65 83 63 49 73 121 84 92 10 120 125 42 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.08 10 0.57 11 0.42 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 0.09 6 0.04 7 0.23 8 0.29 9 0.08 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 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 4 6 7 8 rings 6 12 19 20 23 24 25 rings 6 5 9 13 14 15 16 rings 6 6 7 17 18 21 22 rings 25 0 0 0 0 0 0 0 1 1