45527912 -OEChem-04242414433D 50 53 0 0 0 0 0 0 0999 V2000 4.0213 1.1163 1.8317 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7184 1.0276 -0.4967 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7461 -2.7291 -1.3861 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0593 -3.0900 -0.6880 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5613 -1.8807 1.2299 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4345 -3.4377 -1.1993 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3794 0.2893 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2436 1.1423 0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6873 -0.9788 1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9757 2.4089 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2181 -1.2092 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7344 0.3504 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 -3.6928 0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5512 0.3160 -0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0153 -2.0046 -0.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8405 -3.1146 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5751 -0.4241 0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3415 -2.8725 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0107 2.1089 1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1649 1.4946 0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 -2.2146 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0196 -1.2223 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1862 -0.4586 -1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0556 2.4049 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6480 3.5845 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8077 3.5768 -1.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4003 4.7564 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 4.7525 -1.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1296 0.0162 -0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2935 0.8942 0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4752 1.3997 1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3178 0.5543 0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5371 -1.5002 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9593 -0.7247 2.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9047 -1.7667 1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2478 -4.6979 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9908 -3.8282 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9598 -0.3927 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5383 2.9231 0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3615 2.5127 2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9462 2.2412 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6104 0.6530 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0452 -1.7866 1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7699 -1.8187 -2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8095 -0.4811 -2.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 1.4946 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3686 3.5997 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0914 3.5736 -2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9241 5.6718 0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2873 5.6649 -1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 6 1 0 0 0 0 3 15 1 0 0 0 0 4 18 2 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 5 35 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 24 2 0 0 0 0 10 25 1 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 11 22 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 23 1 0 0 0 0 15 21 2 0 0 0 0 16 21 1 0 0 0 0 17 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 45527912 > 1.2 > 1 20 69 64 46 65 100 91 81 18 76 96 31 40 72 33 47 78 89 60 10 6 29 35 21 63 99 85 26 12 28 3 13 77 43 75 42 2 4 11 88 92 30 23 97 41 62 52 22 98 93 50 87 51 56 86 66 79 68 38 15 16 7 57 48 39 83 34 44 70 24 94 14 67 59 84 90 9 27 82 25 49 17 95 74 73 54 36 53 32 101 80 19 71 58 45 61 5 8 37 55 > 37 1 -0.36 10 -0.14 11 0.05 12 0.08 13 0.24 14 0.08 15 0.09 16 0.11 17 -0.15 18 0.57 19 0.28 2 -0.36 20 0.28 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.02 35 0.37 38 0.15 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 6 -0.41 8 0.14 9 0.3 > 8.8 > 9 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 3 6 15 16 21 rings 6 1 2 12 14 19 20 rings 6 10 24 25 26 27 28 rings 6 11 12 14 17 22 23 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02B6B36800000001 > 59.8949 > 45.715 > 10087517 78 18267303316901332594 10256941 240 17897988171416905005 10439779 11 17181363708418696651 10670039 82 18263098672725461070 10842077 115 16740008775925728325 11059845 2 18119502385871970418 11595378 159 18187076282654789074 12100795 323 17900828150074732341 12788726 201 18116158959689835404 133061 13 18342444955050812368 13402501 40 18129946787745790586 13561361 72 18339920532372636312 14279260 333 16771569278449056246 14468879 13 17754475460352969873 151778 21 17544482951331031433 15322535 138 18264203608791624573 15351339 4 13716403257313000733 15721738 15 17183044861366211605 15961568 22 17907014337442111032 16067690 210 18043242638180065128 16992787 43 18338793400738717941 1768 85 17473839321026235097 20398071 114 18194685856722869193 21315764 268 18343304768959236650 21591340 35 17404300703062233304 21716022 299 15113907473217975567 21792965 68 18337372917124314956 21859007 373 18342744014288089230 24771293 8 18342750624527399739 25019877 29 16987173831968720391 469060 322 17894628205631750319 474144 1 17536046789178843685 508706 21 18413106177731531280 5252454 2 18122082909006797033 552612 73 18412834586418736918 57307002 19 18408877439554318513 5895379 119 18262817258199916108 6036956 94 18260272983919972381 653340 110 18409450267246516949 6608658 132 18268698579898646319 7808743 9 18335710442457528228 9777508 108 18410010992470072116 > 542.79 12.33 6.68 1.5 12.2 2.67 -0.09 7.98 3 -10.06 -1.54 0.88 0.37 2.73 > 1172.686 > 296.2 > 2 5 10 $$$$