9119796 -OEChem-05112411303D 45 46 0 1 0 0 0 0 0999 V2000 -4.7012 -2.0190 1.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9832 1.3418 -1.2136 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 1.3200 -1.4957 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3165 -1.2177 1.2725 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9679 2.7330 0.0404 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.8291 0.7258 0.8598 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3237 1.3119 0.3241 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6029 1.6304 0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4581 2.8052 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8630 1.2364 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6253 4.0017 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2068 1.7274 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1162 0.2487 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2738 0.3298 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0346 -1.2200 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 0.0367 0.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1441 -0.3450 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2310 -1.9697 -1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2761 -0.9312 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0804 -1.3130 -1.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1463 -1.6061 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0034 -3.3159 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6844 -3.2930 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2364 -2.2182 0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9776 0.7283 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8111 1.8785 1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8880 3.7557 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6257 2.7355 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5384 4.2540 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1858 4.8189 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6888 3.9757 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8439 0.4388 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4198 0.7993 -0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6256 0.6510 1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 1.7569 1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4477 0.5587 1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3474 -0.1748 -1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5034 -1.5948 -1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9794 -1.8388 -2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8366 -2.3687 -1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0641 -4.1931 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4327 -4.0561 1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7513 -3.1953 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7552 -1.9176 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9980 -2.3172 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 23 1 0 0 0 0 2 10 2 0 0 0 0 3 12 2 0 0 0 0 4 19 1 0 0 0 0 4 24 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 34 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 20 2 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 9119796 > 1.4 > 2 24 47 49 7 5 12 42 56 19 26 43 35 50 59 63 23 45 15 25 48 8 40 62 30 11 10 61 20 27 31 4 1 46 57 37 55 13 58 32 17 41 33 9 21 22 34 54 51 44 60 39 52 18 14 3 36 53 38 29 6 16 28 > 33 1 -0.28 10 0.57 11 0.27 12 0.57 13 0.48 14 0.12 15 -0.04 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.01 24 0.28 3 -0.57 34 0.37 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.81 6 -0.73 7 -0.55 8 0.33 9 0.33 > 10 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 donor 5 1 15 18 22 23 rings 6 14 16 17 19 20 21 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 008B283400000002 > 59.1127 > 45.672 > 10074138 170 17344370877451301881 10571361 74 18043519526475458898 11088757 655 18339071683483498218 11135609 201 9007062400710304789 11796584 16 18337387132579691624 11963148 33 18122900095581456562 12107183 9 18199770149536533817 12422481 6 17346609568634012823 12643181 29 18335977576395726565 13885169 86 11023816310300460314 13944108 23 8283721166506242119 14251751 18 18409166644938924559 14344974 204 18341328895421070510 14347329 18 9079115544587263582 14429380 30 18336829783274173970 14848178 5 18338796835873147839 14848178 96 8357721550798743589 14866123 147 18412270502604862609 15163728 17 8718560423442968953 15183329 4 13984661421557538908 15352361 1 18412548742806144877 15510800 12 18272652324711233255 15728490 51 18408882963103384938 17138139 8 17894909646385886394 17780758 139 17988645173138449393 20028762 73 18412824690297966166 20567600 70 18411138073529837744 20843269 155 18408600357864934562 21401589 2 10880001280883461589 21585480 29 17487598943926150062 229767 44 17917706937266329151 23428019 142 17603310366533173371 23559900 14 18267858575217485305 23569914 152 12687021046031712418 25122255 55 18413110567351683639 270888 7 9655306933948480547 2748736 6 9655302492535896523 2838139 119 8214140716415040340 312425 54 17774450360417916099 316301 35 18339360884794852129 44062 13 18334576850374839773 463206 1 18334583485804062699 5104073 3 17987809630401236849 559249 180 18410575077149362753 6431902 208 18411695491365279175 7970288 3 18410291406410798226 88748 71 18193003827708384843 > 455.49 17.34 4.32 1.26 10.27 1.05 -0.25 -19.73 3.25 -5.16 0.35 0.71 -0.42 -0.43 > 947.541 > 260.2 > 2 5 10 $$$$