2363 -OEChem-05032417433D 52 56 0 1 0 0 0 0 0999 V2000 1.5170 4.3279 -0.3864 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1572 3.6814 1.7876 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8328 -3.0078 1.8064 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4330 -2.6268 0.0466 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 -0.3829 -1.7142 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5524 0.3747 1.7012 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5143 -2.1721 -1.8054 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7481 -1.5322 -0.2982 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2536 2.3736 -0.0754 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9417 2.3198 -1.4291 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2012 1.0489 0.7039 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2843 1.5722 -1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3812 0.1172 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 3.7997 -1.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3232 0.3385 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 3.4949 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 0.3532 0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5160 -1.0114 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3856 -0.5658 -0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5652 -1.8779 1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 -1.6620 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2181 -0.6014 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2464 0.6836 1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4636 0.0486 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4354 -1.2364 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0176 -3.4796 1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5582 -0.9113 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3752 1.4370 1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2477 -3.5246 -1.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3055 -1.3791 -1.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7618 2.7804 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2929 1.8768 -2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2213 1.2891 1.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0863 2.2326 -1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 1.3151 -2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 3.9956 -2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2725 4.3103 -2.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8079 -1.2022 2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3676 -0.8570 -1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1766 1.4319 1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9544 -1.1146 -1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8340 -3.5429 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8205 -4.4824 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2021 1.5726 1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7883 1.1934 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8044 2.3696 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9571 -3.8654 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 -3.6260 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3622 -4.1493 -2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0492 -2.2416 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9816 -0.4507 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3943 -1.3476 -1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 16 2 0 0 0 0 3 20 1 0 0 0 0 3 26 1 0 0 0 0 4 21 1 0 0 0 0 4 26 1 0 0 0 0 5 19 1 0 0 0 0 5 41 1 0 0 0 0 6 24 1 0 0 0 0 6 28 1 0 0 0 0 7 25 1 0 0 0 0 7 29 1 0 0 0 0 8 27 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 19 2 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 27 1 0 0 0 0 25 27 2 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 2363 > 0.8 > 7 34 8 35 21 6 16 28 32 3 33 12 10 9 30 22 19 24 20 17 27 15 31 25 13 14 23 2 1 18 5 26 4 11 29 > 33 1 -0.43 11 0.29 12 0.14 13 -0.14 14 0.28 15 -0.14 16 0.66 17 -0.14 18 -0.15 19 0.08 2 -0.57 20 0.08 21 0.08 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.56 27 0.08 28 0.28 29 0.28 3 -0.36 30 0.28 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.45 5 -0.53 6 -0.36 7 -0.36 8 -0.36 9 0.06 > 5.4 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 1 9 10 14 16 rings 5 3 4 20 21 26 rings 6 13 15 18 19 20 21 rings 6 17 22 23 24 25 27 rings 6 9 10 11 12 13 15 rings > 30 > 0 > 3 > 0 > 0 > 0 > 1 > 18 > 0000093B00000007 > 116.2039 > 61.271 > 11069576 57 17624098970155249718 11578080 2 18196911341219925400 12160290 23 17323485537705719304 12422481 6 17475815155667258673 12553582 1 18335981969862752250 12633046 712 17895209791907400067 12788726 201 18122926238904995304 13004483 165 18265050228586941672 13009979 54 18202010901839498915 133893 2 18045201980595706961 13533116 47 18263930002875534459 13583140 156 18115036311331808907 13782708 43 16298398963045311667 13911987 19 17460911551063521806 14955137 171 18268166291874519555 17349148 13 17774999107632024591 17818456 19 18130798806822128305 17980427 23 17703498939918965957 1813 80 18410857616244312838 18603816 31 16039376817255673750 18681886 176 17274272775867872148 20511986 3 18201718496065901332 20567600 347 17404287990106054478 20600515 1 17131270143245864377 20775438 99 17902488717613119435 21033648 29 16557907793445426491 2255824 54 18263646341047995100 23598288 3 17828769439144691092 238 59 18044382861750026610 312423 11 18200039581065794923 340366 18 18412546479643294437 345986 75 18044087956415869682 352729 6 17616809929622348148 4409770 3 17760070835643872701 46194498 28 16299253326440042991 463206 1 18334018298046436578 474 4 17974286830842585261 513202 73 17615417956360241066 70251023 43 18333444366182626235 7097593 13 18412824720040230235 7164475 11 18044941169445220070 9981440 41 17474379657063843441 > 570.43 9.11 4.94 1.81 8.43 2.71 0.13 -6.77 -0.19 -4.17 0.31 0.37 -0.01 -3.16 > 1271.807 > 304 > 2 5 10 $$$$