25237246 -OEChem-04262409393D 44 47 0 0 0 0 0 0 0999 V2000 5.1051 -2.6168 0.9196 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8229 -1.8618 -0.2154 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0451 2.2061 -0.9174 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1790 1.1490 0.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0808 0.2357 0.0058 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4240 0.4058 0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1792 0.1722 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8269 1.3964 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1908 -0.8313 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4269 -0.1911 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7687 0.1507 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1356 2.6024 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1673 -2.2290 -0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6433 -0.8774 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2045 2.1639 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0635 1.3487 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 2.5555 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3755 -2.9292 -0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5940 -2.2613 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3912 1.3315 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6949 -0.4571 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2315 -0.7099 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5699 -1.4201 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 0.7613 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5613 1.0168 -0.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 -1.1646 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4363 0.0538 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2559 -0.7981 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6498 3.5478 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2249 -2.7642 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5988 -0.3699 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4399 2.2605 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8420 3.1130 -0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0925 1.8725 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 3.4845 0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3609 -4.0059 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5213 -2.8237 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 2.3053 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7742 1.3457 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5344 1.5169 -0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6278 -1.9104 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5050 0.2471 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1351 -2.6277 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3030 2.7532 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 43 1 0 0 0 0 2 22 2 0 0 0 0 3 25 1 0 0 0 0 3 44 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 20 2 0 0 0 0 6 22 1 0 0 0 0 6 39 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 11 16 2 0 0 0 0 11 28 1 0 0 0 0 12 17 2 0 0 0 0 12 29 1 0 0 0 0 13 18 1 0 0 0 0 13 30 1 0 0 0 0 14 19 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > 25237246 > 0.8 > 1 4 13 15 12 14 7 6 11 3 2 8 5 9 10 > 39 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.26 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.3 21 0.09 22 0.54 23 0.08 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.06 39 0.37 4 0.05 40 0.15 41 0.15 42 0.15 43 0.45 44 0.45 5 -0.51 6 -0.37 8 -0.15 > 4 > 10 1 1 donor 1 2 acceptor 1 3 donor 1 4 cation 1 5 acceptor 1 6 donor 5 4 7 8 9 10 rings 6 21 23 24 25 26 27 rings 6 7 8 11 12 16 17 rings 6 9 10 13 14 18 19 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 16 > 018116FE00000001 > 72.9902 > 50.931 > 10299344 5 18410576188474955242 10319926 262 18130212801246619081 10411042 1 18196652012038194831 10595046 47 18408324372172640280 10939801 23 18270116950240823006 11315181 36 18408604773555206933 11524674 6 16630524046822638503 117089 54 17829895683277815267 11719270 70 18201998799049452694 11724838 91 18334293181017798956 11761917 116 18125721433428177391 11991303 11 14273752766626496425 12236239 1 18333452023481846724 12516196 113 18202001027688813448 13288520 33 18413388753005885629 13533116 47 16950839194912660346 1361 4 18411981343325465142 13631057 29 18342174475173957395 14394314 77 18336267847539676553 14461889 52 18341043104201629058 15021287 119 17603877689264461397 15183329 4 14851602172209199686 15352257 5 18342455949971579738 15728490 51 18412543249875334918 1577012 14 18334297556961856084 15927050 60 17481700176129155540 17780758 139 17846786204877336585 17857418 61 18409730651164156848 21223535 225 15647324205119848149 21267235 1 18338237167765325147 21315763 28 18409448073230066690 21781051 124 17632868512601678670 22149856 69 17774736272428386682 23522609 53 18194431989422430248 23559900 14 18341604945489660865 2838139 119 11241968209228361383 3004659 81 18187358874380706689 335352 9 18413102880457385445 34797466 226 17418099845407049068 394071 54 15267044979281314434 397830 11 16916206918677876746 4015057 19 17676779767655311136 4073 2 18113624516642071938 4325135 7 18408605859955008252 437795 163 18264210382028832110 439807 62 18410574002600443291 4625314 4 18411702041670291100 497634 4 18335983082027309973 5104073 3 18060419140421116689 559249 180 18410290290647267799 5969126 39 17385434410537056461 6431902 208 18335703866530496435 6691757 9 17203337724275264387 67856867 119 18335988661316635932 99344 41 18337106770474342346 999808 66 17968669302168073995 > 523.1 23.54 3.02 0.71 23.41 0.36 0 6.05 1.12 -3.44 -0.09 0.43 0.02 -2.1 > 1168.27 > 279.1 > 2 5 10 $$$$