24868164 -OEChem-03282404213D 34 37 0 1 0 0 0 0 0999 V2000 1.0401 -1.6598 0.0335 S 0 3 2 0 0 0 0 0 0 0 0 0 2.6711 0.7168 -1.0671 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5064 -2.0116 -1.2930 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6234 -2.6644 0.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1846 -0.4401 -0.0983 N 0 0 1 0 0 0 0 0 0 0 0 0 1.8609 0.8213 0.1389 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1919 -0.5343 0.7973 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6691 -0.7291 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3773 0.9484 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 0.5632 -0.3851 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5909 1.9240 0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8835 1.7542 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3160 -0.6920 -1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6086 -0.1601 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4134 -0.9714 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0050 1.1452 -0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6146 -0.4774 0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2060 1.6392 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0108 0.8279 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 -0.5458 1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8133 -1.6136 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3210 -0.8177 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1289 1.5441 0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2147 1.3969 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 0.5446 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1826 2.6489 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7183 2.3214 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1129 -0.2679 -2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4251 -1.7722 -1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1146 -1.9893 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3893 1.7875 -1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2409 -1.1088 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5149 2.6554 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9460 1.2126 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 30 1 0 0 0 0 16 18 2 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 M CHG 2 1 1 3 -1 M END > 24868164 > 0.6 > 1 15 23 16 21 13 20 24 14 34 22 31 6 33 18 5 32 26 3 2 30 17 29 25 12 4 19 11 7 8 10 27 28 9 > 25 1 1.33 10 0.42 11 -0.29 12 -0.29 13 0.5 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.56 26 0.15 27 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.65 5 -0.85 6 0.42 7 0.11 9 0.36 > 2.8 > 5 1 2 acceptor 1 4 acceptor 5 1 5 6 7 9 rings 6 14 15 16 17 18 19 rings 7 2 6 7 8 10 11 12 rings > 19 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 017B754400000001 > 71.9922 > 25.505 > 10366900 7 18408884070840918025 10646746 165 18409167709853657993 11089746 13 18059282193795103821 12363563 72 8502381065369907169 12507560 40 18335141947732618869 13224815 77 18409722980716530717 13544653 18 11602812497672547781 13583140 156 16082746301275939004 13675066 3 18410009952903395909 14123255 52 18272085028361307237 14289901 80 16732978708909156093 14341114 176 18187653496273558945 15196674 1 18410290319926185289 15375358 24 18040713663084266353 15788980 27 12679467494910300477 15848700 24 9583529715296319400 1601671 61 18341897372505881764 16945 1 18060699485773604214 18186145 218 18060137690939687968 19050596 39 18335416851077044203 19784866 170 18259706683754240437 19784866 9 18411133597952207122 19862831 5 16343986909739599585 20157964 124 18267013974219918693 20645477 70 18271518694089792647 20739085 24 18186801353408684228 20832881 197 18270403785442181362 21041028 32 18053094026437160906 21065199 12 18260831467169818809 21421861 104 17680142984676792321 21503847 285 18272374161222677584 21652331 79 18411417323940654129 22646028 28 11241964871996405457 22854114 111 18411414020704296777 22854114 59 18335139817122962761 231179 274 18342739606754526093 23402539 116 17917702548421090372 23402655 69 17988924509121245348 23557571 272 16733260141226097887 23558518 356 17835790177291101206 23559900 14 17896324623366892647 25 1 18342454863571395254 2637199 183 18411143554024054510 2916195 48 18058440079536356600 3545911 37 18408606942360756125 474 4 18334575775973671589 49207404 50 18260554454242213603 5104073 3 18334857199706005769 5161694 15 11527951149411071985 602551 16 16660655093255167683 633830 44 18343299292559312988 6442390 28 18261961846100349402 7364860 26 18270116790841905198 77779 3 18335139791258167985 7808743 9 18047753994845957972 81228 2 17467618730200350130 8272917 22 18130511821090789455 9999458 23 17821729429728086638 > 372.27 9.49 2.13 1.03 7.38 0.52 -0.07 -3.63 1.5 -0.89 0.22 -0.02 0.15 0.45 > 810.097 > 205.8 > 2 5 10 $$$$