3539 -OEChem-03282406463D 39 42 0 1 0 0 0 0 0999 V2000 -3.9585 2.0985 0.4041 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1994 2.9937 -0.9774 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 -2.8190 -0.8931 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 -2.2376 -0.6810 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6615 1.5962 0.4628 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4573 -2.0901 1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3120 -3.2161 0.2822 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6235 -0.7270 0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5900 -0.1868 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6590 -0.9812 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7943 0.0142 0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7225 1.0705 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8959 1.2527 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6835 -3.6845 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8912 1.7645 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9725 -0.3034 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5113 3.1977 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0761 0.7258 0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0795 -0.7087 -0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 1.3586 1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3073 -0.0760 -0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4196 0.9577 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5616 -2.0578 1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2909 -2.3078 2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8246 -4.0696 0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6017 -0.3708 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3761 -3.6462 -1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0496 1.4882 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2258 -2.8832 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 -4.5246 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3010 -4.0254 0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4931 4.1067 0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2262 3.3391 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2354 1.0443 1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0139 -1.5056 -1.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3804 2.1587 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1690 -0.3964 -1.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4700 1.3074 -0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7431 2.3474 1.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 27 1 0 0 0 0 4 10 2 0 0 0 0 5 22 1 0 0 0 0 5 38 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 15 2 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 22 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 M END > 3539 > 0.6 > 1 2 > 30 1 -0.36 10 0.28 11 -0.15 12 -0.15 13 0.08 15 0.08 16 0.09 17 0.56 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.1 26 0.15 27 0.36 28 0.15 3 -0.58 34 0.15 35 0.15 36 0.15 37 0.15 38 0.4 39 0.4 4 -0.5 5 -0.9 6 0.14 7 0.27 8 -0.14 9 0.09 > 2.2 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 5 1 2 13 15 17 rings 6 16 18 19 20 21 22 rings 6 8 9 11 12 13 15 rings 7 3 4 6 7 8 9 10 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 00000DD300000001 > 83.971 > 50.915 > 10165383 225 18269014014928084440 10319926 262 18340190982827051432 10369192 42 16482205619574517232 10411042 1 17833552671039744219 10670039 82 17975422631493564836 11045515 52 17835787969810455975 11101153 10 17831580147870532828 11265709 11 17976543037514301403 11370993 70 18337953368167146652 11833330 49 18192990654569272083 12107183 9 18190164695538611602 12173636 292 18336264535592240861 12403259 415 18339654329840356112 12500047 106 18410294688081894704 12553582 1 17759544534657333647 12730499 353 18122633751954163761 12788726 201 18190163771266594075 13004483 165 17979627163092496699 13140716 1 18047200927474401027 13681431 1 17043722418968835863 138480 1 17113255538577912103 13878862 14 16964063905687049493 14178342 30 18261950847327160834 14466204 15 17472409959840213090 14508225 48 18052809544930608903 15042514 8 18263371446230558299 15230672 131 18263089821742817398 16087824 20 18410009984292584591 16945 1 18260554449847097251 17357779 13 17984971859113622583 17980427 26 17978776918507526925 20510252 161 18412549790699362529 20600515 1 17837791275606428399 21033648 29 18340762650699855416 21524375 3 18190744128785437843 22149856 69 17829920667535021425 22182313 1 18191894261409597291 22907989 373 18263922309760529981 23227448 37 18338799021716609220 23402539 116 18339639070449573823 23419403 2 16984949399142702463 23557571 272 18270691981905462948 23558518 356 18333732442176632074 23559900 14 17906451022010333042 238 59 17905870497382754141 25 1 18127410055628157000 2748010 2 18046369456345189383 3187 122 17833526261248541576 350125 39 17983298415675394272 3729539 64 17764611827816283054 474 4 18052814750294042321 495365 180 17905593420500293189 633830 44 17986389975578618261 6442390 28 18338242553110910841 7097593 13 18041262298043721874 7364860 26 17544192680213585323 7399639 24 17697304480639702200 7808743 9 18335985350413698124 81228 2 18189612920267355859 84936 182 17836926702836712769 9981440 41 18264482876234260617 > 426.07 8 4.03 1.04 10.12 1.5 -0.1 -5.3 -0.81 -5.56 0.66 0.05 0.07 1.11 > 948.064 > 225 > 2 5 10 $$$$