70036052 -OEChem-05032416503D 81 83 0 1 0 0 0 0 0999 V2000 4.4106 1.4419 -4.4203 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1276 2.2667 1.6797 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2141 -0.5191 0.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8027 -1.0474 3.9846 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 -3.3706 1.1746 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3021 2.9236 -1.2729 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 -1.2085 -2.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1861 5.1474 0.2986 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1410 -1.4224 -0.8033 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9118 -2.8487 0.5143 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 -2.1836 -0.0125 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5470 -1.7015 -0.2001 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2720 -2.1259 1.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6178 -2.9175 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1318 -1.8329 -0.4459 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9518 -1.2474 -1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9219 0.3889 -0.7586 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2128 -1.7551 2.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1968 -0.1188 -1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 -2.5248 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9526 -0.8520 1.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3559 -3.0177 2.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2476 -2.3828 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 1.6249 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1793 -1.4759 -1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6716 0.6910 -2.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 -1.6984 -0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6322 -0.6559 -2.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8718 0.4267 -3.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 2.8351 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0431 1.5390 1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7626 -1.1137 -0.7144 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7914 3.9594 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2862 2.6634 1.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8904 0.3559 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6604 3.8736 1.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9863 -1.8979 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9749 0.5141 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6784 2.6479 -1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4899 6.2468 1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3382 -2.1094 -0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8826 2.4815 1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1809 -3.8260 1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3596 -3.3345 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3011 -1.8910 -1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2277 0.6166 -1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7607 -2.6650 3.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 -1.1462 2.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7301 -1.1031 0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4642 -0.3200 2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2801 -0.1331 0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1058 -3.3199 1.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8833 -2.4972 3.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9187 -3.9296 2.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4472 -2.2619 0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3003 -3.4537 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8203 -2.3254 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0871 1.5578 -2.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5747 -0.8894 -3.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0925 -0.8555 4.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5041 0.6061 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 -2.1355 0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7291 -1.1775 -1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9561 2.5924 2.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7777 0.7856 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0269 0.9110 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8951 4.7034 2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0589 0.1426 1.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8121 -0.0423 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1888 2.5482 -1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1325 3.4747 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7984 1.7153 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0764 7.1083 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 6.5179 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1551 6.0631 2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2893 -3.1568 -0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4909 -2.0343 0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1798 -1.6305 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1904 3.4841 1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4866 1.7540 1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0709 2.3858 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 38 1 0 0 0 0 2 42 1 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 60 1 0 0 0 0 5 20 2 0 0 0 0 6 30 1 0 0 0 0 6 39 1 0 0 0 0 7 27 2 0 0 0 0 8 33 1 0 0 0 0 8 40 1 0 0 0 0 9 37 1 0 0 0 0 9 41 1 0 0 0 0 10 37 2 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 27 1 0 0 0 0 12 32 1 0 0 0 0 12 62 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 20 1 0 0 0 0 15 23 1 0 0 0 0 15 45 1 0 0 0 0 16 19 2 0 0 0 0 16 25 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 26 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 27 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 28 2 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 31 61 1 0 0 0 0 32 35 1 0 0 0 0 32 37 1 0 0 0 0 32 63 1 0 0 0 0 33 36 2 0 0 0 0 34 36 1 0 0 0 0 34 64 1 0 0 0 0 35 38 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 70036052 > 1.4 > 1 4 17 7 14 18 11 12 6 5 8 9 3 16 15 13 19 2 10 > 46 1 -0.18 10 -0.57 11 -0.48 12 -0.73 14 0.3 15 0.34 16 0.12 17 0.57 18 0.28 19 -0.14 2 -0.46 20 0.57 23 0.06 24 -0.14 25 -0.15 26 -0.15 27 0.57 28 -0.15 29 0.18 3 -0.56 30 0.08 31 -0.15 32 0.36 33 0.08 34 -0.15 36 -0.15 37 0.66 38 0.23 39 0.28 4 -0.68 40 0.28 41 0.28 42 0.23 5 -0.57 57 0.15 58 0.15 59 0.15 6 -0.36 60 0.4 61 0.15 62 0.37 64 0.15 67 0.15 7 -0.57 8 -0.36 9 -0.43 > 15.8 > 14 1 10 acceptor 1 12 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 13 21 22 hydrophobe 6 16 19 25 26 28 29 rings 6 24 30 31 33 34 36 rings 7 3 11 15 16 17 19 20 rings > 42 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 042CAA5400000001 > 153.7297 > 71.064 > 10305334 12 17401460033969212672 10439779 11 18340762736651169283 10675989 125 17970085502919432916 11456790 92 18187928336280041811 12107698 1 17988374753792381799 12293681 160 18046939196926769164 12422481 6 18200861890703151899 12788726 201 18265629692768588246 131258 38 18114446950949940162 13560911 43 18341899623638217137 14040222 75 18055910992101808053 14068700 675 18188204274743954570 14849402 71 18338791350804259267 14955137 171 18336252483914677314 15336146 87 18411135845232939439 15420108 30 17483939842569942006 20764821 26 18339069393933749820 3552219 110 17969201393013491306 376196 1 17192913493968956464 508180 173 18128561360298054819 513532 50 18200877408515028622 6086070 43 18341896273658873133 > 813.14 14.86 6.12 3.32 32.47 9.21 0.94 -10.97 -0.18 0.42 -3.18 -7.47 0.08 -4 > 1675.383 > 472.3 > 2 5 10 $$$$