16061109 -OEChem-04182419063D 51 51 0 1 0 0 0 0 0999 V2000 3.6771 -2.4294 0.9051 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7962 1.4166 -1.2993 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6834 2.0194 -1.8663 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9988 0.6478 -0.8091 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0946 1.7597 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5545 -0.7224 -0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3784 0.7420 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6611 -1.3258 0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7626 -0.3481 0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9156 1.8423 1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8315 -2.8266 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 -2.0780 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4025 -1.3565 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1303 -2.8024 -1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5823 1.6339 1.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7624 1.7900 1.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8339 -2.1567 1.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3238 -0.7747 -1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 2.9674 0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8297 -1.4143 -1.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6314 2.8159 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1801 -1.4502 1.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6154 2.0501 -1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0784 0.7067 -1.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 2.7165 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1353 1.7760 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0084 1.6134 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1679 -2.4010 0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 -3.8730 0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7018 -0.5120 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8217 1.9896 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0135 -1.0246 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8335 -2.5055 -0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 -2.3500 -0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2426 -3.4424 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7870 -3.2760 -1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2287 1.0946 1.9428 H 1 0 0 0 0 0 0 0 0 0 0 0 -0.5228 0.9867 0.3649 H 1 0 0 0 0 0 0 0 0 0 0 0 0.7870 1.8914 2.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9784 -3.2054 1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1828 -1.7014 2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5969 3.5246 0.1903 H 1 0 0 0 0 0 0 0 0 0 0 0 -1.3520 3.5801 1.7788 H 1 0 0 0 0 0 0 0 0 0 0 0 0.4568 0.1915 -1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 -0.9220 -2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2904 2.2930 0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0613 3.8034 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8659 -1.9041 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0677 -0.3906 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6378 -1.5173 2.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7930 0.9298 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 23 1 0 0 0 0 2 51 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 9 2 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 9 30 1 0 0 0 0 10 16 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 14 20 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 22 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M ISO 4 37 2 38 2 42 2 43 2 M END > 16061109 > 1.2 > 1 20 77 86 80 55 60 72 14 44 35 7 17 11 31 16 9 21 74 34 46 25 87 89 45 15 29 62 76 52 75 73 79 3 42 33 6 90 56 57 37 50 19 38 91 22 27 65 39 26 12 82 88 66 69 59 54 32 2 4 28 63 18 8 43 47 5 51 10 64 53 67 58 24 70 81 71 30 61 49 85 78 13 41 48 40 68 36 83 84 23 > 26 1 -0.57 10 -0.29 13 -0.15 14 0.14 15 0.14 16 -0.29 18 -0.15 2 -0.65 20 -0.29 21 0.06 23 0.66 27 0.15 3 -0.57 30 0.15 31 0.15 34 0.15 39 0.15 4 0.28 44 0.15 45 0.15 5 0.14 51 0.5 6 -0.12 7 -0.29 8 0.54 9 -0.14 > 11.2 > 8 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 15 16 19 21 hydrophobe 5 11 12 14 17 20 hydrophobe 5 4 6 7 8 9 rings > 23 > 1 > 0 > 3 > 0 > 4 > 1 > 3 > 00F512B500000001 > 21.7748 > 40.655 > 10382601 240 17768527549372828312 10688039 33 18261398905189991043 10759866 29 18334863826967156476 108634 29 18130504154668865108 11370993 70 18120367657977634293 12422481 6 18192177939788466409 12467345 10 17894631426878256523 12596599 1 15213316256156432579 12633257 1 17988092200330843787 13402501 40 18413110559304899025 14787075 74 18199169733987108709 14790565 3 17115512294726653489 20691752 17 17979342385380712250 35225 105 17970038129260832191 445580 42 18339624660496185666 539174 4 17339845579432450543 > 455.72 8.57 4.06 1.76 0.11 0.76 0.06 -3.31 -2.76 3.08 -0.3 1.25 0.21 1.19 > 904.906 > 269.4 > 2 5 10 $$$$