6621246 -OEChem-04192422113D 60 64 0 0 0 0 0 0 0999 V2000 7.8168 -2.6891 0.5294 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5771 0.3703 1.4063 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8306 -2.0547 0.3023 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6879 2.5125 -0.5811 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2309 0.0097 0.0113 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5887 0.9257 0.3893 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1615 0.2379 -0.1623 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3999 1.1033 -0.0998 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4658 -0.4495 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4381 0.4218 -1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3981 0.5768 1.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3667 1.4312 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5122 -0.5213 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 0.7841 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6699 0.0822 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4529 1.1664 -0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6990 -1.7002 -0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9386 -0.4618 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0135 0.9242 -0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5135 1.3307 1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9677 -2.2441 -1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0876 -1.6250 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1540 0.1814 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 1.9346 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 -0.3108 -0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7424 0.4726 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1948 1.7084 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 -0.5370 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5852 -1.1015 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0433 1.3673 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0174 -1.2191 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8816 -0.1641 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2362 -0.5526 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3466 -1.9104 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9964 -1.4131 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1257 -0.6021 2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0830 0.8798 -1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9647 -0.4607 -1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8658 1.5019 1.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7742 0.1876 2.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7416 1.6721 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8367 2.3661 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6317 2.2245 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.5770 -1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8399 -2.2035 -1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5757 1.8570 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3028 2.0557 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5427 1.0899 2.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0835 -3.1503 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0688 -2.0615 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3647 1.1302 0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0397 -0.4537 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0288 0.3563 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4081 2.8938 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 -1.0986 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7589 2.4997 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3004 -1.4853 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0721 1.8608 -0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0875 0.1152 0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2495 -2.4822 0.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 34 1 0 0 0 0 2 14 2 0 0 0 0 3 29 2 0 0 0 0 4 30 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 26 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 30 1 0 0 0 0 8 32 1 0 0 0 0 8 58 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 27 1 0 0 0 0 24 54 1 0 0 0 0 25 28 2 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > 6621246 > 1 > 1 80 18 97 25 94 2 90 79 49 54 22 109 66 64 39 85 14 108 78 75 46 3 61 74 110 60 13 72 101 38 96 112 56 50 70 91 77 62 104 40 28 11 24 55 99 19 51 81 23 43 107 52 59 82 26 113 42 95 63 44 84 69 36 30 103 9 48 111 68 71 100 105 83 7 5 53 15 33 89 114 58 41 86 67 88 102 115 16 65 93 76 92 10 20 98 4 47 31 35 29 106 45 17 12 37 34 73 32 27 6 57 21 8 87 > 44 1 -0.08 10 0.37 11 0.3 12 0.3 13 0.1 14 0.57 15 -0.14 16 0.2 17 -0.15 18 -0.14 19 -0.14 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 0.14 24 -0.15 25 -0.15 26 0.12 27 -0.15 28 -0.15 29 0.71 3 -0.57 30 0.69 31 -0.05 32 0.06 33 -0.15 34 -0.11 4 -0.57 45 0.15 49 0.15 5 -0.84 50 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.37 59 0.15 6 -0.66 60 0.15 7 -0.24 8 -0.49 9 0.37 > 6.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 8 donor 5 1 31 32 33 34 rings 6 13 15 17 18 21 22 rings 6 19 24 25 26 27 28 rings 6 5 6 9 10 11 12 rings 6 7 8 29 30 31 32 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0065083E00000001 > 122.263 > 50.818 > 10 15 14117800202412335927 10054150 59 11969088520786220097 10299344 5 18343021108112911725 106641 1 16056879134706672058 10670039 82 15864345823369437669 11135609 127 8718527417210415550 11135926 11 17489581243374117653 11386260 185 16370729270395108428 11408170 108 18335144141728353403 11607047 141 13901635079164297238 11828042 75 17901385925680823891 12013929 27 17897724504213678927 12089408 11 18272373083191342873 12144603 126 18342178839499235251 12643181 29 17895197731829247491 12741549 16 17989487412126147585 13150687 139 17458063767811917994 13560911 43 17203330022190758024 13617811 41 15213299712612041958 13811026 1 18040999531443307696 13947934 56 18201160936760666673 13974486 27 17411354117895813415 14118638 360 16009018450581360841 14150022 121 17131840816083695161 14251764 46 17704073993126949260 14400156 96 18262238949887556180 14617042 71 11383821698113447066 15065858 18 18334007289654360085 15183329 4 13695588841094970244 15198563 99 16370998564401670556 15247644 1 17603307046465645755 15320294 125 17846773026952341534 15392192 104 17561084701412211462 15690457 1 18411697686457304194 15840311 113 18342459283953229180 1818759 1 18187366527917813995 18603816 31 18059848524515801807 19301679 30 17774167782436521780 19841028 212 18268710511819032394 20105231 36 17240772796343835923 2026 5 18261388880763566610 20771845 140 17203326685908302502 21130935 74 18127690432037706458 21585482 111 9943263527822294403 21792938 703 17968944223056547371 21792961 116 15357698579035935873 21895431 317 18114734933561785986 232437 2 18409168814013525059 23569917 315 18202007591064208158 23576562 1 13335319622775217159 249057 3 15357701915650167589 3178227 256 16702300165767595900 3711267 37 11167944692410621027 4339292 15 17458618987778604366 439807 62 18413108368101659280 44389302 135 18131348571374104902 45266715 3 17313383392563830018 5758199 1 11167944658535639765 59682541 35 16415757526821396098 6081469 158 17385722491689958134 6126387 218 18342177744203375329 6201320 215 18270965619137603825 9663363 56 15430035470923733020 99344 41 18272654537231605951 9953998 17 13758068615392791861 9962374 69 18408879668488922462 > 666.02 37.28 2.21 1.1 12.79 0.56 0.11 18.71 4.05 -2.48 -0.21 1.44 0.01 -2.64 > 1446.202 > 364.1 > 2 5 10 $$$$