1208505 -OEChem-04232407053D 48 51 0 0 0 0 0 0 0999 V2000 5.0445 0.0483 -1.1293 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5172 -0.3679 2.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3107 0.9775 -0.7159 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4836 -2.3422 0.4063 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7668 1.8571 -0.5681 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1961 -0.3465 0.1759 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6065 -0.2815 -2.0601 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6644 -0.2715 -0.1268 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6079 -0.5559 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9061 -0.5143 -1.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7478 -0.2079 -1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2969 -0.2691 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9502 -0.0338 0.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8348 0.0941 1.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 0.3268 0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0302 1.6262 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 -0.7593 0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0614 0.7630 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 1.8458 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4085 -0.5396 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2977 -0.0154 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0513 -0.0186 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6566 0.6484 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9253 -1.0609 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5061 1.2821 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2896 -0.7958 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8705 1.5471 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7623 0.5081 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4201 -3.1442 -0.7707 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8480 -1.5200 0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1109 0.2385 0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6029 0.2954 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3435 -1.4585 -1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8747 0.0295 2.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6523 2.4778 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 -1.7786 0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3887 2.8627 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1804 -1.4088 -0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1395 -0.4927 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2977 -0.7632 -1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3901 -1.2436 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8850 2.1409 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9905 -1.6000 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2400 2.5620 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8247 0.7143 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0098 -4.1205 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7660 -2.6874 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4218 -3.2901 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 12 2 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 24 1 0 0 0 0 4 29 1 0 0 0 0 5 23 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 20 2 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 1 0 0 0 0 22 25 2 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 28 1 0 0 0 0 26 43 1 0 0 0 0 27 28 2 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 1208505 > 1 > 1 96 104 12 38 106 31 58 126 30 11 114 64 43 42 33 107 74 55 99 39 16 116 89 32 65 121 37 123 48 109 113 59 92 23 27 67 49 73 128 76 29 81 47 75 50 34 127 78 9 41 46 3 56 52 13 122 7 118 54 19 112 69 90 71 80 68 18 100 124 85 103 88 97 98 6 8 4 84 40 57 93 62 28 91 83 95 21 44 82 2 63 26 110 22 5 111 125 60 15 79 101 86 53 51 24 119 87 70 10 66 35 94 45 120 77 105 61 102 36 115 108 72 25 17 117 20 14 > 39 1 -0.24 10 0.25 11 0.65 12 0.62 13 0.12 14 -0.18 15 0.03 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 0.34 22 0.12 23 0.57 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.42 7 -0.7 8 -0.55 9 0.3 > 7.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 11 12 13 rings 5 6 7 9 10 11 rings 6 15 16 17 18 19 20 rings 6 22 24 25 26 27 28 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 001270B900000001 > 100.4042 > 45.914 > 10299344 5 17749389256563656337 10674148 151 18409164433263077666 11315181 36 16008752399423027721 11963148 33 18336254695907386474 12089408 11 17748826297783059920 12144603 126 17458345196393287509 13617811 41 18411424986716146644 13673619 4 18410289220251741736 14251764 18 17821727230198130249 14251764 46 17632295666130729997 14344974 204 17772184465150411231 14429380 56 15357700816755952646 15301273 46 17918274238031357960 15328684 2 17823687573416026689 15419008 47 17846211133604027664 15419008 91 18130205117239572273 15510794 2 17704351086762439958 15849732 13 17846778507293992325 15980000 95 17530967973161548821 16989713 51 18335692872015138327 1754911 235 16877947139809972742 18365409 1 15213597735581046690 18608769 82 18413106173721452679 19315958 150 16917062296665702018 20105231 36 18273217495173458207 21150785 3 17167582687358176956 21267235 1 18412826884561692977 21360443 120 16950279594791663235 21591340 7 12679457578168742509 21781051 124 18342464768156805462 21792961 116 17703508792167780640 23522609 53 17896059688341524461 246663 6 18343867714575213180 2747138 104 18131068238356931288 28498 318 16486975072859510804 335507 130 17967819340708137741 397830 11 17630592630368060387 4017518 198 18059855065846199263 4325135 7 16877946031507800612 44802255 64 13407067129502605771 4625314 4 18410293627093357277 5028188 123 18410577318109383439 5219985 9 17821444660226896645 5470011 282 16153422835673791986 5969126 39 16009020671295400287 6201320 215 14835577834660823307 67123 10 15936413338285965897 9937071 3 17561366146298134574 > 562.24 33.08 1.77 1.28 4.17 0.81 0.14 8.56 -2.53 4.67 -0.18 -3.41 0.13 0.68 > 1212.183 > 311.9 > 2 5 10 $$$$