663844 -OEChem-05132421033D 42 46 0 0 0 0 0 0 0999 V2000 4.4930 1.3267 0.2964 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 -1.5145 -0.3588 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2657 1.0730 -0.3934 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2480 -0.3943 0.3170 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 2.6445 0.2937 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4103 -0.8081 0.4304 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1088 0.5489 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3207 1.1755 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 1.4915 -0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4616 0.4618 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5824 -0.9723 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3530 1.9920 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3639 -1.6844 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6477 2.5485 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0570 -0.9276 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6735 1.2498 -0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9785 0.3034 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3268 2.9096 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6148 3.4994 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7873 -1.6610 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 -3.0774 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7842 -3.0558 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5865 -3.7583 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4136 -1.5871 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4591 0.0429 0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7652 -1.8267 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2238 2.6621 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4243 2.6027 0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6486 0.6796 -1.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4838 1.9822 -0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 0.0841 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2113 -0.4697 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0437 0.8540 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4933 3.6232 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 4.5685 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7278 -1.1339 0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4563 -3.6451 -0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7200 -3.6013 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6017 -4.8439 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5977 -2.1475 -0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5985 0.9760 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3065 -2.6805 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 15 2 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 31 1 0 0 0 0 4 17 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 14 2 0 0 0 0 6 25 2 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 20 2 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 21 2 0 0 0 0 14 19 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 663844 > 0.8 > 2 29 11 25 20 9 17 27 23 22 3 12 21 1 13 5 30 16 18 28 14 19 15 10 31 35 7 8 24 36 26 6 34 33 4 32 > 34 1 -0.02 10 0.09 11 0.05 12 0.37 13 0.09 14 0.29 15 0.4 17 0.26 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.3 25 0.04 26 0.08 3 -0.87 31 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.05 40 0.15 41 0.15 42 0.15 5 -0.41 6 -0.57 7 0.09 9 0.1 > 5 > 10 1 2 acceptor 1 3 cation 1 3 donor 1 5 acceptor 3 4 6 25 cation 5 1 5 8 10 14 rings 5 4 6 24 25 26 rings 6 11 13 20 21 22 23 rings 6 7 8 10 11 13 15 rings 6 7 8 9 14 18 19 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 000A212400000002 > 80.3658 > 51.02 > 10411042 1 18266741273524036570 10622 236 17843944066141616687 114674 6 18187365432579912675 11963148 33 18262794197920019587 12107183 9 18126296238356109161 12293681 25 17896058640067895227 12403259 226 18263640675976011084 12596602 18 17418099866480647425 12623949 98 18340776969924959687 13009979 54 17773882995443959696 13140716 1 18053375784776698936 13383665 225 17822022986374598725 13533116 47 18341333366206647281 1361 2 18410293644268114355 13782708 43 17749666294897601235 13785724 45 18056210072107078383 13911852 28 18338233752559553399 13955234 65 18270675484456590072 13989917 61 18264775531475605131 14565420 104 17915168242654356680 14790565 3 17615978046086651316 15250474 111 18058720446817875343 15320467 1 17545884188791377227 15361156 5 17968957292293868877 15927050 60 18125721442534439734 17492 89 18339077073350605489 19319366 153 18055631978125877573 20028762 73 18272088275426090471 21033650 10 16226324782271298293 21049683 271 18335709321692623244 21197605 99 18194686088672747875 21267235 1 18340491075933354990 221490 88 18337668594913963756 22393880 68 17823126840260814629 2260408 40 17059500604058992334 23522609 53 18049196369333883381 23559900 14 18265040350072892641 24893989 43 17772475844036564815 3421961 26 18411418392928354113 3882209 13 17035811489132971883 4073 2 18188778387316800499 46194498 28 17603586369594785797 465052 167 18271246023833085390 5104073 3 18201153248389425121 5309563 4 18338798901177352204 59755656 215 18337114569654468820 7970288 3 18049720720115392162 > 503.41 15.07 4.39 0.7 32.04 0.14 0 10.55 2.11 -5.76 -0.12 0.32 -0.02 0.27 > 1135.197 > 267.9 > 2 5 10 $$$$