61281850 -OEChem-03292408133D 35 37 0 0 0 0 0 0 0999 V2000 -0.4027 -2.7509 0.4077 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4402 2.2990 0.0926 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2067 0.6601 0.0531 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9851 0.4242 0.3912 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0597 -0.3860 -0.4034 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2391 1.0366 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4992 -0.4856 -0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2184 -1.1317 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3359 -0.7045 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9987 1.4978 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9784 2.2032 -0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0404 -1.1375 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9629 1.0253 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9715 0.0895 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6326 0.6597 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3666 -1.6606 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0629 -2.4350 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7056 -1.2635 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8626 2.0599 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8849 0.3069 -0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3478 0.0554 -1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2517 -1.2602 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1249 -0.1179 1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9527 1.9581 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2220 0.6554 1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4257 2.2372 1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9168 2.7127 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5339 1.8774 -1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3097 2.9449 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8574 1.4190 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1889 -2.7300 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8172 -3.1948 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5040 -1.9966 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2894 2.4981 1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3044 2.5572 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 13 1 0 0 0 0 2 19 1 0 0 0 0 3 14 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 23 1 0 0 0 0 5 8 1 0 0 0 0 5 12 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 17 2 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 18 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 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 M END > 61281850 > 0.6 > 1 25 26 15 9 36 28 24 22 27 29 32 33 13 18 8 5 16 12 21 23 38 35 4 7 34 20 11 3 6 17 14 37 19 31 30 10 2 > 22 1 -0.08 12 0.33 13 0.08 14 0.08 15 -0.15 16 -0.15 17 -0.11 18 -0.15 19 0.56 2 -0.36 23 0.36 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.9 5 -0.57 6 0.27 7 0.45 8 0.05 9 0.05 > 4.6 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 3 6 10 11 hydrophobe 5 1 5 8 12 17 rings 5 2 3 13 14 19 rings 6 9 13 14 15 16 18 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03A7163A00000001 > 33.6219 > 45.826 > 10014705 185 18412261761676254927 10411042 1 17546165199326258866 10608611 8 18265329693614020126 11089746 13 17703781540113765792 11405975 8 18333726936033703826 11595378 159 16805871905946130317 12107183 9 18263351521961785490 12390115 104 18339939194026259307 12403259 415 18188211988277644133 12596602 18 14418139504057419229 12633257 1 18261658342610410618 12769317 202 18341320103152620561 13103583 49 13335027054288020525 13785724 45 17762334717486372730 14123255 352 18409727348888285317 14123255 52 18336261263238416167 14790565 3 18411421666089312881 14848178 96 18413099576462054769 15188451 53 15575009411756179825 15196674 1 18411135857126369823 15475509 35 16226607351768279282 15778101 99 18338520845379672614 17834072 32 18411983576459714227 17959699 21 18412824702665149936 20621476 66 18336270136809953684 20645477 56 18259981574308625255 21033650 10 14548751564606157531 21421861 104 17823119174008117978 23402655 69 18201434796295780550 23559900 14 18271806805229312230 283562 15 18191298493675085491 2838139 119 18341324518468704269 2916195 48 18410008858018882475 293599 30 18410294709213839799 335352 9 18410855439466092270 3472631 163 18272934916838077733 351380 3 10809348849562739177 4259306 186 9367340423523461089 465052 167 10737292324517909497 474 4 18412545379905034339 495365 180 17703778246000424402 5104073 3 18188202208489717362 543358 83 18412825776908218138 59124914 9 18410011000870011793 59682541 35 18261406559755298937 633830 44 18341045246657521775 7495541 125 12324241685082188334 7808743 9 18336542819492529417 8272917 22 18272373031878738446 > 373.16 12.87 2.85 0.79 8.38 0.42 0.05 -10.92 1.18 0.16 0.12 0.89 -0.16 0.03 > 791.625 > 214.3 > 2 5 10 $$$$