1431 -OEChem-05072413413D 55 55 0 1 0 0 0 0 0999 V2000 1.9133 -3.7149 -1.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4463 -0.6190 -0.9795 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4078 -0.7897 -1.9696 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2476 -2.5423 -0.8228 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4823 -3.0776 -0.1579 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0950 -2.7906 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 -2.4454 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4520 -1.7885 0.8571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8569 -2.0252 1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0095 -1.1226 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 -1.0412 2.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2889 0.0202 -0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5680 -1.2952 3.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4799 1.3409 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4988 2.3652 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6413 3.0192 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6527 4.0362 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0834 2.9448 -0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4371 1.5841 -0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2426 3.6137 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 3.3729 -0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8780 1.1346 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1936 -0.1797 -1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -1.6396 -1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3949 -3.5704 0.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1621 -3.8090 0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8377 -2.7235 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5938 -3.1324 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9975 -2.3393 -1.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3682 -0.7677 0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2827 -1.8711 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5939 -1.9275 0.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9304 -3.0515 1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9099 -1.1157 1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4410 -1.1290 3.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1332 -0.0137 2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3990 0.0065 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7822 -0.5794 3.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6399 -2.3042 3.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3390 -1.1857 2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4150 1.2277 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4931 1.7000 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5021 2.5814 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6481 2.8146 1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7894 4.2277 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8451 4.9867 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2589 2.9060 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7627 3.7075 -0.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7541 0.8232 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 1.6228 -1.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0329 3.5050 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 3.4888 -1.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0522 1.0223 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5690 1.8877 -0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6389 -1.4755 -1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 23 1 0 0 0 0 2 55 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 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 3 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 3 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 3 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > 1431 > 1.6 > 1 71 13 23 20 47 66 2 21 44 18 12 49 41 15 3 37 10 52 30 17 74 46 51 62 59 67 48 56 36 31 65 16 14 69 45 43 11 25 64 73 53 55 34 72 35 22 7 50 27 42 54 33 63 19 40 28 38 61 29 57 5 60 70 32 58 39 26 75 24 68 6 9 4 8 > 27 1 -0.3 10 -0.29 12 -0.29 14 0.28 15 -0.29 16 -0.29 17 0.28 18 0.14 2 -0.65 20 -0.29 21 -0.29 22 0.06 23 0.66 24 0.1 25 0.1 3 -0.57 34 0.15 37 0.15 4 -0.05 43 0.15 44 0.15 5 -0.05 51 0.15 52 0.15 55 0.5 6 0.09 7 0.23 > 14.6 > 7 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 18 19 21 22 hydrophobe 4 6 8 9 11 hydrophobe > 23 > 0 > 2 > 0 > 3 > 0 > 1 > 1 > 0000059700000001 > 6.4036 > 35.58 > 12038231 1 17979913805236468572 12100795 323 17976258263870708580 13122387 1 17690560784810571188 13165053 68 18198068178889063275 13165054 49 16106146786745248655 13402501 40 18335978739946988940 1361 2 18196919183808257637 14251764 38 18264205825015659910 15003188 8 18125987502952691904 17977149 70 7744361759218635731 19930381 70 18340196427748628708 20621476 13 18338514256931625452 20764821 26 18122057869395187644 463206 1 17908139872345636448 > 455.72 9.43 6.08 1.88 1.54 2.93 -1.35 -0.97 1.31 -4.06 0.31 3.17 -1.36 2.32 > 867.196 > 279.6 > 2 5 10 $$$$