53304408 -OEChem-04192419233D 64 67 0 0 0 0 0 0 0999 V2000 7.1708 -0.5647 2.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2164 1.4426 0.6785 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6012 -0.7957 -0.4400 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1045 1.2041 0.7114 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6030 -0.9531 -1.0578 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7999 1.2722 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5851 2.0484 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6374 3.5199 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0033 4.1157 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0933 3.3937 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9909 1.8934 0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7848 -0.1225 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9232 -0.8548 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0767 -0.1410 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 -1.1366 -1.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9954 -1.8560 -1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1803 -1.0067 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9295 -2.2603 0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2095 -0.8667 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 -1.7729 -1.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0755 -2.9620 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2173 -2.2636 1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8620 -1.6805 -1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0202 -0.8504 -0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5687 -1.0888 0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5455 0.1562 -1.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6425 -0.3205 1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6191 0.9246 -1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1677 0.6862 0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5754 -1.6114 3.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6938 2.4510 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5058 1.9912 -1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6746 1.6125 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8497 4.0758 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4402 3.6148 1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0169 5.1836 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1996 4.0288 -1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0259 3.6777 1.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0762 3.7159 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2746 -1.4645 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3232 -0.2388 -2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1244 -1.7901 -2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8349 -2.1271 -2.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 -2.7933 -1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2342 -0.0816 -2.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0219 -0.7154 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0553 -2.8405 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1169 -0.3425 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6664 -2.0480 -2.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4290 -2.6986 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0770 -4.0476 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1166 -2.8021 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4244 -0.6824 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8040 -2.6096 -0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0669 -1.9797 -2.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1184 -1.8820 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1263 0.3500 -2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9752 1.6885 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6916 -2.5849 2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1193 -1.6662 4.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5314 -1.3887 3.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5272 2.9540 0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9314 3.2138 -0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0930 2.0187 -1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 30 1 0 0 0 0 2 29 1 0 0 0 0 2 31 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 3 40 1 0 0 0 0 4 11 2 0 0 0 0 4 14 1 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 5 53 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 14 19 2 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 M END > 53304408 > 1.2 > 4 24 139 35 13 145 63 137 11 1 138 33 143 32 89 19 134 5 105 109 102 37 113 69 121 17 14 43 124 72 70 136 44 98 114 142 140 111 9 100 60 42 61 74 93 2 47 73 30 115 22 85 96 34 86 110 144 112 51 116 20 81 141 84 80 108 94 87 36 126 90 50 29 77 122 55 95 123 16 101 28 27 79 68 52 117 49 103 99 71 31 18 8 106 133 82 64 45 15 97 38 66 57 25 88 62 65 135 58 53 83 7 104 41 118 23 107 120 92 78 40 128 67 21 75 6 130 12 56 39 132 3 46 91 10 76 26 129 119 54 125 59 48 131 127 > 35 1 -0.36 10 0.14 11 0.17 12 0.1 14 0.31 15 0.37 18 -0.15 19 -0.15 2 -0.36 20 0.27 21 -0.15 22 -0.15 23 0.41 24 -0.14 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 0.08 3 -0.87 30 0.28 31 0.28 4 -0.62 40 0.4 47 0.15 48 0.15 5 -0.9 51 0.15 52 0.15 53 0.36 56 0.15 57 0.15 58 0.15 6 -0.14 7 0.14 > 10.8 > 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 6 13 14 18 19 21 22 rings 6 24 25 26 27 28 29 rings 6 4 6 11 12 13 14 rings 6 6 7 8 9 10 11 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 032D5C5800000004 > 105.8359 > 55.881 > 10 15 18343585161477750614 10290309 65 17988366957678420111 10369192 42 16558756715354055951 10554248 39 15410613628257626158 10930396 42 18334859390804048625 10939801 23 18339363076157237708 12107698 1 18334299794381438813 13383668 251 17202750631671985699 13560911 43 18410861000757839185 13726171 33 18200321991992527185 13911987 19 16702019709120368407 14294032 229 17846211211435132782 15328684 2 17895200969801863788 15419008 145 18334851694080612676 17686467 74 18059289993899072063 18603816 31 13118563017156300691 2026 5 12612753540685303193 22956985 138 17616544286887029831 23576562 1 11095585806437808491 3663271 9 18113898252230061690 4403749 210 18272088280342764335 44249763 50 17131251546454184070 5104073 3 18264487291429290654 5219985 13 17989202616938795870 > 611.28 28.47 3.92 1.83 41.3 3.8 0.62 2.28 13.33 -6.85 0.1 3.41 -1.32 -0.3 > 1303.175 > 339.4 > 2 5 10 $$$$