17374028 -OEChem-05042402043D 55 58 0 0 0 0 0 0 0999 V2000 -7.4533 -1.1002 0.0389 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3227 1.4965 -1.6360 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9118 -1.4034 1.3874 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1222 -0.0650 -0.7367 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2568 1.1326 0.2655 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6425 0.1678 0.2713 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4352 -2.5440 -0.8748 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1629 2.2777 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5437 2.2738 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5361 1.0479 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6141 -0.0332 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4470 -1.2102 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2683 -0.1296 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1656 3.4958 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4494 3.4877 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5404 -1.3422 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3445 -2.4801 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8864 0.9372 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0551 -3.4859 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1576 -2.2161 1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4565 4.6989 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0966 4.6952 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9615 -3.3539 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6288 3.5522 0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0254 -0.1340 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5100 -2.5998 -1.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9021 -4.7127 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7489 -0.7282 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8060 0.3604 -0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6066 -0.9256 1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1676 0.0633 -0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9684 -1.2229 1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8010 -1.0902 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6168 3.5244 -0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7655 -0.5601 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3133 -2.1304 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9526 5.6469 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5415 5.6279 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7227 -4.1274 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 2.9876 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2116 3.1356 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9760 4.5787 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1521 -0.2317 1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4026 -3.4792 -2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5976 -1.7280 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4452 -2.6732 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8918 -5.2586 -0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9332 -4.4516 0.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5395 -5.4005 1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4290 0.9774 -1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0092 -1.3185 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7562 0.4530 -1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3987 -1.8466 1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6529 -3.4206 -0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7949 -2.5043 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 28 1 0 0 0 0 2 18 2 0 0 0 0 5 9 1 0 0 0 0 5 11 2 0 0 0 0 6 18 1 0 0 0 0 6 25 1 0 0 0 0 6 43 1 0 0 0 0 7 54 1 0 0 0 0 7 55 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 14 2 0 0 0 0 10 13 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 33 1 0 0 0 0 14 21 1 0 0 0 0 14 24 1 0 0 0 0 15 22 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 26 1 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 20 23 2 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 31 2 0 0 0 0 28 32 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 30 32 2 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 17374028 > 0.8 > 2 22 31 7 20 5 33 26 21 25 14 16 10 19 28 32 29 30 23 13 11 17 27 8 15 18 3 9 4 24 1 12 6 > 44 1 1.45 10 0.09 11 0.31 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 -0.14 18 0.54 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 0.12 26 0.14 27 0.14 28 -0.01 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 43 0.37 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.42 55 0.42 6 -0.55 7 -0.98 9 0.31 > 5 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 12 16 17 19 20 23 rings 6 25 28 29 30 31 32 rings 6 5 8 9 10 11 13 rings 6 8 9 14 15 21 22 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 01091B4C00000002 > 92.4412 > 50.797 > 10050765 1 18411698755894390953 10411042 1 18339360735125150218 10951579 204 16878764030226848079 11297750 10 18261105232037376469 114674 6 18187362168625969562 117089 54 17980486659401377262 12107183 9 18198916812148550313 12166972 35 18272933817242222915 12342043 65 18186521003876584781 12516196 113 18410292467494560602 12788726 201 17686895017280427040 13009979 54 17917717842388448208 13248334 5 18339363097310495756 13533116 47 18411139177626628705 13540713 4 18262499417234840044 1361 4 18124592240178379463 1361 87 17531545242883561459 13631057 29 18117846504365682070 13636023 51 18338799034732808085 13673619 4 18187087226199505469 13692115 27 18129102217366882354 13782708 43 18186232931962430919 13785724 45 18342182111372634484 13955234 65 18268988855178768616 14068700 675 18130229254975952299 14866123 147 17906454324919467697 15351339 4 17532650127215166882 15467298 65 17912913174603226575 15927050 60 18124877021778209078 16990366 60 18261948557941346314 16991971 28 18270973362171951606 16992752 21 18195536896546533886 17492 89 18411697682262901617 19315958 150 18263364849677424809 19319366 153 17912924169064875480 20505436 4 17557987526468311316 20775438 99 18191292986814823339 21049683 271 18335427863806124084 21130935 74 18337959004330167555 21133410 32 16228622825966153026 2132832 1 18131077000143034297 21344244 78 18201425991681766568 22033318 11 17986137174615933937 22311459 1 18267583692362004680 22899556 105 18267320746738872958 23522609 53 18049759297474676356 23559900 14 17822297928815788047 23569943 247 18262518088280654259 23845131 108 17618780701220649216 244849 19 18115846590813268989 24893989 43 17844248647024586758 249999 5 18341047536128116000 255183 451 18343026566789582988 3178227 256 18265611168855157304 32027 91 18335423482728712747 3421961 26 18410854365349643704 4073 2 18118404188419861579 4144715 1 18260551156382894841 437815 12 18335986376651762951 5309563 4 18339079259769066698 6679774 75 18044921614944691824 6695519 79 17404604645276101305 6697151 62 18196346200975146581 6700243 42 17484826826731989518 70251023 43 18337393743140690672 77188 2 18410573942745889700 7970288 3 18267018354401492110 86090 222 17676487276139786459 9962374 69 18272642476609946063 > 629.84 19.46 6.27 1.14 38.08 4.41 0.08 -23.35 1.13 -13.72 -1.13 0.19 -0.48 1.38 > 1379.719 > 343.7 > 2 5 10 $$$$