69596886 -OEChem-04252422463D 53 53 0 1 0 0 0 0 0999 V2000 -3.8500 1.8142 -0.5431 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0956 -0.4764 -1.6827 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0535 -2.9220 0.8149 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 1.3145 1.1855 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3254 2.2154 -2.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8517 3.2506 0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1947 1.1429 -0.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0891 -1.0752 0.3289 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3045 -0.3932 -0.3739 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2190 -2.0507 -0.9953 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6486 -2.7690 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3064 -1.3107 0.1113 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9955 -3.2615 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4479 -0.7286 -0.0204 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0170 -0.9189 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9839 -3.1494 1.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3074 -4.7021 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0467 0.3053 0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5903 1.7125 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 -2.0161 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5616 0.8314 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 2.5099 -0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4393 2.2156 1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8976 3.8106 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0173 3.5161 0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0942 -3.1785 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7465 4.3136 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8396 -3.4191 0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6681 -2.8943 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 -1.1705 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8042 -2.6293 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4564 -0.3359 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1263 -3.6748 2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8941 -3.5867 2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9529 -2.1065 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5468 -5.3941 0.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2798 -5.0183 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3392 -4.7954 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9294 -1.4863 1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 -0.6375 -1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1437 0.2794 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8046 0.0529 1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2165 2.1282 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8634 1.6046 1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3418 -1.2399 -1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 4.4312 -1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1203 3.9073 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4175 5.3260 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7205 -4.0732 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1575 -3.3549 -2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0843 -2.9239 -0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9335 2.6932 -2.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5485 3.9022 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 1 21 1 0 0 0 0 2 15 2 0 0 0 0 3 20 2 0 0 0 0 4 21 2 0 0 0 0 5 52 1 0 0 0 0 6 53 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 39 1 0 0 0 0 9 12 1 0 0 0 0 9 21 1 0 0 0 0 9 40 1 0 0 0 0 10 20 1 0 0 0 0 10 26 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 14 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 27 2 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 48 1 0 0 0 0 M END > 69596886 > 1 > 1 52 10 74 46 35 78 76 34 72 68 79 67 47 7 4 31 14 43 69 59 82 12 62 66 11 64 30 37 3 55 26 41 16 17 18 8 71 61 44 80 58 22 15 39 32 36 33 75 51 65 49 83 53 13 6 28 57 23 45 9 84 27 21 73 20 38 42 19 54 77 29 2 50 63 24 25 40 48 70 60 5 81 56 > 33 1 1.35 10 -0.73 12 0.36 14 0.36 15 0.57 18 0.14 19 -0.14 2 -0.57 20 0.57 21 0.52 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.3 27 -0.15 3 -0.57 39 0.37 4 -0.57 40 0.37 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 5 -0.77 52 0.5 53 0.5 6 -0.77 7 -0.7 8 -0.73 9 -0.73 > 12 > 12 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 13 16 17 hydrophobe 4 1 5 6 7 anion 6 19 22 23 24 25 27 rings > 27 > 2 > 0 > 0 > 0 > 0 > 1 > 8 > 0425F6D600000001 > 15.0247 > 60.941 > 10670039 82 17828769782964472436 1100329 8 18338797810303164475 12788726 201 17835238948725976090 14022347 108 18194396698266346834 14223421 5 18266176330088130731 14251757 5 18121793737834125638 15439362 3 18411131407520081193 17357779 13 17768795486676295524 20600515 1 17985567571509743622 20681677 76 18339359768240842795 20775438 99 17909790479895660399 21033648 29 18116703028751219837 21285901 2 17414155699270830598 23558518 356 18262508307748129139 23559900 14 18341324565296814387 3380486 77 18051134692210364066 350125 39 18049721021089741320 6442390 28 17260755564989821474 9709674 26 18340199786661045215 > 509.34 9.06 6.78 1.3 2.75 0.45 -0.05 2.15 -0.87 -0.9 -0.61 0.3 0.02 2.54 > 1009.473 > 303.3 > 2 5 10 $$$$