24739091 -OEChem-12282220003D 61 61 0 0 0 0 0 0 0999 V2000 -1.3221 1.2324 2.5715 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 2.1252 -2.0665 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8327 0.7088 -2.8041 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 2.2930 -1.8681 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1914 0.7841 0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6085 -0.6210 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7475 1.1013 0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0772 -0.9365 0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.6846 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2705 1.4716 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8717 1.0228 1.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0824 1.7631 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4442 -2.3492 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4214 1.9998 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4812 1.3145 1.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1586 0.8929 -0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1915 0.1632 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9112 -0.9138 -0.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8904 -2.6827 0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3783 -2.3293 -0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1828 1.5539 -1.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7358 0.4234 1.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9657 -2.5115 -1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7485 0.8464 3.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8811 -2.8637 -0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4926 -3.0281 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0023 -3.1451 1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8310 1.5440 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4214 0.8681 1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9708 -1.3666 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4316 -0.7269 -0.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7199 -0.2056 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2586 -0.8382 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2958 0.7256 2.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2897 -2.4434 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7882 -3.0803 0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8831 2.2969 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5072 2.9045 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8265 0.6805 -1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8384 -0.6904 -2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9829 -0.8781 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0686 -2.6306 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1319 -3.6960 0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5760 -1.9879 0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5144 -2.5916 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0053 -3.0349 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1141 -0.5070 1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9901 0.7951 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5681 1.1325 1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1647 2.1523 -2.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8237 -2.3346 -2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3428 -0.1704 3.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0136 1.5785 4.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5596 0.8343 4.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 0.7686 -3.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1936 -2.3201 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4628 -2.8460 -2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1289 -4.0451 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8094 -2.5959 1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0856 -2.8392 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1424 -4.2171 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 24 1 0 0 0 0 2 12 1 0 0 0 0 2 50 1 0 0 0 0 3 21 1 0 0 0 0 3 55 1 0 0 0 0 4 21 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 13 19 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 2 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 M END > 24739091 > 1.2 > 1 45 61 57 44 70 24 73 31 43 69 74 30 18 83 51 27 40 36 63 13 19 71 64 80 66 42 7 84 52 46 20 54 14 75 35 28 78 53 33 34 29 56 62 25 11 26 79 81 32 38 12 16 4 58 65 88 87 77 59 23 47 55 85 21 50 17 72 39 60 48 22 37 82 68 9 49 3 15 86 76 6 41 5 10 67 2 8 > 28 1 -0.36 10 0.09 11 -0.15 12 0.08 14 0.28 15 0.08 16 -0.29 17 -0.28 18 0.14 2 -0.53 20 0.14 21 0.63 22 0.14 23 -0.29 24 0.28 25 -0.28 26 0.14 27 0.14 3 -0.65 34 0.15 39 0.15 4 -0.57 5 0.14 50 0.45 51 0.15 55 0.5 7 -0.14 9 -0.14 > 11 > 11 1 1 acceptor 1 19 hydrophobe 1 2 donor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 3 25 26 27 hydrophobe 3 3 4 21 anion 4 17 18 20 23 hydrophobe 4 5 6 8 13 hydrophobe 6 7 9 10 11 12 15 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 13 > 01797D1300000001 > 62.9496 > 55.885 > 10759866 29 18118127106709326980 12633257 1 16557348365560509063 12712778 12 17988922266742238955 12788726 201 17275117140483729041 14251740 79 18341045233529864379 17909252 39 17610911466514311731 18336668 15 18336262358133537934 19930381 70 14304129601479702048 20600515 1 17846785113233658489 21049683 118 16051848684621416323 21756936 100 9006762186722572986 23559900 14 18199732773612954281 238 59 14348564702307231699 2838139 119 7853568033080888130 463206 1 18407761443087576250 5326457 24 18408324410874676020 633830 44 16805594906836979909 > 532.17 10.84 3.82 2.48 11.82 3.26 -1.11 9.48 -0.44 -0.16 0.56 0.05 -1.72 -1.89 > 1071.668 > 312.8 > 2 5 10 $$$$