56929158 -OEChem-03292405403D 34 36 0 0 0 0 0 0 0999 V2000 1.5397 -1.8691 0.4370 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1086 0.5967 0.0132 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8154 -0.2076 -0.7142 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3648 -2.5356 -0.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5839 0.3517 -0.4612 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6595 -0.6033 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9595 0.5106 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2558 -0.8544 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 -0.4176 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0566 -0.5966 0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0889 -1.3216 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 1.6709 -0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7516 0.5644 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0774 1.6845 -0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5126 -0.7338 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 0.7334 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6105 0.1008 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2392 1.5682 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4739 1.2518 0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7409 -0.5833 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8952 0.6898 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5296 -1.4969 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1694 2.5516 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 2.5820 -0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6322 -1.6244 -0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1974 0.9943 1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1330 2.4619 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2844 1.9431 0.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8165 -0.3813 0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5998 -1.4299 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4260 -0.8143 1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1408 0.7313 0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7014 1.6824 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7752 0.2909 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 13 1 0 0 0 0 2 20 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 4 11 2 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 13 2 0 0 0 0 10 22 1 0 0 0 0 12 14 2 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > 56929158 > 0.6 > 4 86 79 29 25 32 77 92 91 37 75 87 50 63 10 39 99 56 53 31 34 20 67 48 49 42 61 47 64 19 89 12 59 90 9 30 28 66 36 84 73 44 52 18 8 3 83 2 81 69 27 1 60 85 11 70 17 55 68 15 62 80 41 7 38 74 95 82 100 51 65 54 33 40 16 96 43 88 78 35 58 76 22 57 21 93 46 26 45 94 13 72 71 23 14 24 6 5 101 97 98 > 28 1 -0.08 10 -0.15 11 0.57 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.28 21 0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.36 4 -0.57 5 -0.57 6 0.04 7 0.23 8 0.29 9 0.09 > 4 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 5 6 7 8 rings 6 6 7 10 12 13 14 rings 6 9 15 16 17 18 19 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0364AB8600000004 > 73.6223 > 35.595 > 11089746 13 18342173384384295148 11186622 174 18262514797839358466 11315181 36 18411141367753994576 12107183 9 17691972557218221386 12166972 35 18409729594602910160 12236239 1 18412542115260299943 12507557 5 18113905978770660505 12516196 113 8790882977901964759 12596602 18 17603589672282061977 12633257 1 14273461387945732501 12916748 109 18272099292037400455 13288520 33 7997969072256528579 13533116 47 18059572443242482558 13583140 156 17530689831278866683 13914758 101 18040991796376369849 14123256 10 17988923371371363957 14251764 18 18410572890947614624 14350574 20 12175618481946852843 14617045 38 8502375541915857760 14739800 52 18058994173625572504 14767858 380 18272639174439017303 15183329 4 18412551994418200046 15196674 1 18263364849176154406 15461852 350 17489304243869282356 15537594 2 9151173142756939817 19489759 90 17775005686999441992 200 152 18343580742304120701 20157964 124 18334011658279613303 20281389 69 18186798084906981988 21033648 29 17240748614644413149 21033650 10 17201390449261632088 21298829 104 18338237059943548765 21315764 268 18342731940739848856 22950370 63 9007054660709757893 23035841 295 11025793198174127088 23402539 116 18201996664065058559 23557571 272 15985108500434795169 23559900 14 18058721537048186041 23569917 315 18411142436975147679 23622692 88 18333734615545537542 25147074 1 18337935853422960570 2838139 119 18260824900112543725 29717793 49 18131356301976685812 335352 9 18407479964654570838 34797466 226 16487258806852070448 351380 180 18202846569062476856 3545911 37 18410856568298503819 3633792 109 18337384925556832207 4073 2 17604154825617126610 4214541 1 18409731798015500366 4325135 7 18273213089253949885 4340502 62 17168147828014140075 474 4 18260270771504567634 5104073 3 18115867572292544464 54446538 1 18413389834493930784 59755656 215 18341900658577837246 59755656 520 18113611313976381223 6328613 192 18262529203697811156 9965369 4 18412544276203843458 9981440 41 18341058458145794315 > 413.43 15.4 1.83 0.86 0.93 0.37 0.11 -4.04 -0.59 -0.31 0.01 0.39 -0.2 -1.11 > 893.288 > 230 > 2 5 10 $$$$