11957154 -OEChem-04192404273D 55 60 0 1 0 0 0 0 0999 V2000 -0.1648 2.5727 3.3840 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 -1.9373 -0.4340 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0349 1.1640 -2.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3064 -2.8250 0.3707 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3472 0.6640 -2.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7628 -4.9200 0.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 -0.6811 0.1044 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5650 -0.7675 -0.7704 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6592 2.4693 -1.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1535 -4.3680 2.3227 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5768 2.9681 -0.5197 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6581 -0.4126 -1.4095 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6680 0.3678 -0.5640 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5428 -1.7832 -0.7450 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5087 -1.7531 0.4384 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2500 0.1273 -1.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1645 1.4498 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1016 -1.8939 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6697 1.1372 -1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2483 -3.0701 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7809 2.6568 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2528 1.4082 1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9391 -0.5444 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3143 -4.2122 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5218 3.8402 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6644 0.6194 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9702 2.5931 2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0535 0.3665 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3212 -0.9893 -0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5993 3.7992 1.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1245 1.3923 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6790 -1.5957 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5284 0.7967 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6707 -0.5558 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0643 1.9166 -0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9975 -0.5482 -2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7654 -2.5742 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 -1.5087 1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9273 -0.3340 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0034 -2.9729 1.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7943 -3.3501 -0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2186 3.2118 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 0.4799 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0111 4.7679 0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3739 4.7156 2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0350 1.7890 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9947 2.2323 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0309 -1.9546 -0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6451 -2.4564 0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2782 1.5007 0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7277 0.6596 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6935 -0.9330 0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4983 -0.4127 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6103 -3.7659 3.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5543 -5.0971 2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 23 1 0 0 0 0 2 29 1 0 0 0 0 3 16 2 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 24 2 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 39 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 8 23 1 0 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 9 42 1 0 0 0 0 10 24 1 0 0 0 0 10 54 1 0 0 0 0 10 55 1 0 0 0 0 11 35 3 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 20 24 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 25 1 0 0 0 0 22 27 2 0 0 0 0 22 43 1 0 0 0 0 23 26 2 0 0 0 0 25 30 2 0 0 0 0 25 44 1 0 0 0 0 26 28 1 0 0 0 0 26 35 1 0 0 0 0 27 30 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 30 45 1 0 0 0 0 31 33 1 0 0 0 0 31 46 1 0 0 0 0 31 47 1 0 0 0 0 32 34 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 33 34 1 0 0 0 0 33 50 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 34 53 1 0 0 0 0 M END > 11957154 > 0.8 > 1 45 52 54 14 16 43 2 41 50 53 21 34 36 31 42 23 17 32 12 40 29 48 25 22 49 6 27 37 4 51 47 33 18 24 35 44 11 9 39 30 3 19 10 46 38 26 7 20 8 13 28 5 15 > 40 1 -0.18 10 -0.8 11 -0.56 12 0.06 13 0.47 14 0.06 15 0.27 16 0.57 17 -0.14 18 0.57 19 0.57 2 -0.08 20 0.06 21 0.12 22 -0.15 23 0.1 24 0.57 25 -0.15 26 0.02 27 0.18 28 -0.18 29 -0.14 3 -0.57 30 -0.15 31 0.18 32 0.18 35 0.54 39 0.36 4 -0.57 42 0.37 43 0.15 44 0.15 45 0.15 5 -0.57 54 0.37 55 0.37 6 -0.57 7 -0.9 8 -0.18 9 -0.55 > 4.6 > 15 1 10 donor 1 11 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 9 donor 5 2 23 26 28 29 rings 5 7 12 13 14 15 rings 5 8 12 14 16 18 rings 5 9 13 17 19 21 rings 6 17 21 22 25 27 30 rings 6 28 29 31 32 33 34 rings > 35 > 2 > 2 > 0 > 0 > 0 > 1 > 16 > 00B673A200000001 > 88.2352 > 76.633 > 10165383 225 18262523718449522492 10675989 125 18129666420961255273 11456790 92 18124880054700399233 12107183 9 17832146018269222969 12788726 201 17845665737529487137 13009979 54 17981886337612916602 131258 43 17913780414504804982 13140716 1 18267294524718084406 13533116 47 18334858299560933263 13878862 14 18265310877715757565 14028597 1 18270967852123776432 140371 6 17333370099878701991 14068700 675 18120654635314080498 14114211 68 18117303469294320078 14790565 3 17974579292567179301 14955137 171 18270114600683202614 15475509 84 18123468280936669873 17868525 174 18266730295254954953 17980427 26 18126827494943610214 18681886 176 17203328948205924527 19319366 153 18410294743948306870 20600515 1 17617367386496941838 20691752 17 18194102234939138141 20775530 9 18120924015034968994 21033648 29 18122909999422847417 21344244 78 18126267663068283283 21792965 20 17396094039220752459 23559900 14 18263915549925415855 24893989 43 15249427409400184866 3380486 77 17256529617401576156 345986 75 17903624194827112234 350125 39 18334857195115515550 3680242 22 18198066876737999353 376196 1 16984044694621111384 404807 78 17608105465860084843 4058900 60 18266186212829543296 484985 159 16458534812800901498 5104073 3 18335992987181496819 57527306 92 17561366214526968008 57527573 199 17557966614683952136 5776283 40 17978243973618947044 6086070 43 18058995213034219669 6442390 28 18120933073152196572 9777508 108 17833833050757265178 9896288 288 17042869761130106952 > 677.62 10.26 5.43 1.95 20.29 3.22 0.99 -0.16 -1.33 -6.28 3.66 -1.83 -0.96 -0.76 > 1501.921 > 365 > 2 5 10 $$$$