2998182 -OEChem-04192419573D 54 57 0 0 0 0 0 0 0999 V2000 5.5089 0.6025 1.1167 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0312 -1.2318 -0.0638 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.3194 0.7667 -0.0788 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 1.6822 2.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5344 -0.3429 1.5423 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7159 -0.0145 2.4621 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9740 1.2851 -0.4029 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5229 -2.1708 -0.1257 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3432 -0.0426 0.4892 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5728 0.8732 -0.8871 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6732 0.2133 1.4319 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0642 -0.3018 0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8062 -1.7478 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6674 -0.4164 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8159 0.3281 0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2774 0.3473 -1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2322 2.4825 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 -1.6397 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0387 -2.3957 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2752 -1.1147 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1518 -3.5032 -0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2893 0.9749 -2.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 3.7371 -0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1184 -3.6352 -2.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5176 0.4384 0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0260 0.5060 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9190 0.9311 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6482 0.6340 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0633 0.2520 1.4587 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7259 1.2760 -2.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0662 1.2270 -1.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7161 1.3659 1.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7131 -0.5738 -1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3625 0.0839 -2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1637 2.5311 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1959 2.4477 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1424 -2.1247 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 -3.4324 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8175 -3.7627 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8736 -4.2100 -0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6083 0.2416 -3.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1787 1.3060 -1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8920 1.8365 -2.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3659 4.6254 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9352 3.8029 -0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9189 3.7691 0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6091 -2.9490 -2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1576 -4.6552 -2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0970 -3.4131 -2.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1822 0.6739 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0866 1.1679 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9772 1.0776 -1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3622 1.5452 -3.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9106 1.4386 -2.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 6 29 2 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 14 1 0 0 0 0 9 20 2 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 52 1 0 0 0 0 11 26 2 0 0 0 0 11 29 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 15 32 1 0 0 0 0 16 22 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 23 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 2998182 > 1 > 2 53 7 72 44 48 71 8 52 43 81 11 60 25 47 91 13 86 49 6 65 46 1 94 64 33 36 38 10 9 93 82 35 80 56 88 28 75 66 12 62 78 37 32 61 27 92 40 74 39 41 30 87 3 5 54 21 77 19 89 57 84 22 45 15 73 68 14 69 51 83 67 16 59 20 34 70 24 58 63 23 4 26 55 85 50 18 31 42 76 29 90 95 17 96 79 > 34 1 1.45 10 -0.53 11 -0.66 12 -0.01 13 -0.15 14 0.23 15 -0.15 16 0.36 17 0.36 18 -0.15 19 -0.15 2 -0.29 20 0.24 21 0.26 25 0.29 26 0.44 27 0.08 28 -0.05 29 0.87 3 -0.08 30 -0.15 31 -0.11 32 0.15 37 0.15 38 0.15 4 -0.65 5 -0.65 52 0.4 53 0.15 54 0.15 6 -0.57 7 -0.85 8 0.05 9 -0.57 > 8 > 10 1 10 donor 1 11 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 8 9 20 cation 5 3 27 28 30 31 rings 5 8 9 13 14 20 rings 6 10 11 26 27 28 29 rings 6 12 13 14 15 18 19 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 002DBFA600000002 > 47.7653 > 50.983 > 10 15 17749111101754830211 10280341 67 18053939839318086976 10816530 90 18335706066149649652 11991303 11 18339924921417996527 12098696 120 18335425703532707580 12236239 1 13623824791556609891 125118 31 17458343013726981765 12522641 24 16371276741645318096 12596602 18 16443064997587936984 15021287 119 12035735272078948007 15131766 46 17169845594648516948 15183329 4 16343987996165898021 15461852 350 18259984903726119375 18335252 114 18410295792495171148 19301679 30 10881945152231110088 20105231 36 15339115767827982239 21033648 29 17822576002542630763 21033650 10 15697735731143379059 21130935 74 15429753969059316241 21136928 126 14728282756363138548 21521239 73 15985106301881161518 23522609 53 17417268549885694361 249057 3 18343303652995973798 3103668 31 17914323839505503687 335352 9 18202281378249404962 38570 142 17847063281153850103 397830 11 17822300123364761123 4073 2 18113340800051551219 4169191 19 18335427850736696313 4258327 124 18409448124638013735 45377200 153 15482091900343486767 49967989 163 16557887066545127901 504579 68 17632574942548610181 504843 32 18341047527549406535 5104073 3 12324829906908171461 59682541 52 16702029669122900772 6898599 12 18127690650421552062 > 607 25.19 3.15 1.91 24.91 1.35 -0.34 -19.67 -4.06 -4.95 -1.55 0.15 -0.27 0.3 > 1268.238 > 349.2 > 2 5 10 $$$$