5352062 -OEChem-04252423123D 72 73 0 1 0 0 0 0 0999 V2000 -0.7290 1.1984 -2.4515 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8655 1.0512 -4.1528 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9329 -2.0967 -0.8255 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6981 1.5889 0.5123 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0987 -1.2778 1.6439 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2638 -3.9121 -0.3559 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6707 4.3306 0.1302 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5180 0.8012 -0.7165 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3733 -1.2514 1.2063 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3823 1.5574 0.7057 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 -0.3408 0.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2539 2.0730 -0.0733 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6818 -0.0514 1.9702 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0306 -0.1949 2.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1874 -1.6847 -0.1458 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9606 -2.0766 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6692 1.1184 0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0276 -1.3945 3.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3881 1.0830 3.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 -2.9180 -1.0273 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0084 -3.0527 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1007 2.7348 -0.1077 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0936 -1.7687 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 -2.7009 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0879 -1.0817 1.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0248 -2.1667 2.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5189 2.5948 -1.5808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9700 -2.3721 -2.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 3.1407 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3666 0.8027 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6325 2.0873 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2411 -1.9535 -2.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8852 -1.5075 -3.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 -0.0221 -3.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3990 3.1528 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8605 4.5098 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8952 0.1092 2.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8174 -0.3697 1.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8510 -1.6812 -1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4119 -3.0657 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 -1.6962 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2392 -1.3029 4.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9857 -1.4744 4.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8762 -2.3359 3.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6081 1.3431 4.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3222 0.9472 3.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5384 1.9431 2.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0692 -3.9287 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4651 -3.7576 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9989 -3.4945 0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6944 3.5474 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6012 1.0903 1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7362 -0.9593 0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -0.1089 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7253 -1.4720 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5901 -2.4659 3.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2373 -2.9134 2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5529 -1.2056 2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7184 -0.2646 0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6046 2.4696 -1.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2587 3.5119 -2.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3736 -2.3562 -3.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8361 1.1758 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8856 -1.9646 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2762 -1.7804 -4.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8129 -2.0869 -3.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0318 0.1179 -4.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6709 0.3263 -2.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4826 3.0626 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7367 5.0964 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2477 4.5569 1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5594 5.0642 -0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 2 34 1 0 0 0 0 3 20 1 0 0 0 0 3 24 1 0 0 0 0 4 17 2 0 0 0 0 5 23 2 0 0 0 0 6 24 2 0 0 0 0 7 29 2 0 0 0 0 8 30 2 0 0 0 0 9 13 1 0 0 0 0 9 23 1 0 0 0 0 9 41 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 10 52 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 11 59 1 0 0 0 0 12 29 1 0 0 0 0 12 31 1 0 0 0 0 12 63 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 15 39 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 40 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 27 1 0 0 0 0 22 29 1 0 0 0 0 22 51 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 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 60 1 0 0 0 0 27 61 1 0 0 0 0 28 32 2 0 0 0 0 28 62 1 0 0 0 0 30 31 1 0 0 0 0 31 35 2 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 M END > 5352062 > 0.8 > 1 2 > 37 1 -0.23 10 -0.73 11 -0.73 12 -0.54 13 0.36 15 0.36 17 0.57 2 -0.23 20 0.42 21 0.06 22 0.36 23 0.57 24 0.66 27 0.23 28 -0.29 29 0.57 3 -0.43 30 0.62 31 0.12 32 -0.29 33 0.14 34 0.23 35 -0.29 36 0.14 4 -0.57 41 0.37 5 -0.57 52 0.37 59 0.37 6 -0.57 62 0.15 63 0.37 64 0.15 69 0.15 7 -0.57 8 -0.57 9 -0.73 > 4.6 > 12 1 10 donor 1 11 donor 1 12 donor 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 14 18 19 hydrophobe 3 16 25 26 hydrophobe > 36 > 4 > 0 > 2 > 0 > 0 > 1 > 24 > 0051AA7E00000001 > 99.1918 > 60.908 > 10032420 55 17749683938997280048 10675989 125 16829532640936670795 11578080 2 16588019070344400286 12156800 1 16128378241874142183 12522641 24 16475979166736193759 12549972 3 17096342030507426042 12608794 3 18411127043859065426 12655364 131 17843660391972877648 1361 2 17407657538148181197 13642711 20 17610890193894897749 14251757 17 17832666391821404133 14395042 70 14425111327306553631 20764821 26 18339069488992638456 21796203 349 18267048097397443264 23419403 2 18113057138656249047 238 59 18046033069742218524 25265897 201 17267556963108540310 27425 322 15051452644264107179 3493558 16 17904493149038333235 35225 105 18339655420935980556 463206 1 17979604906656482436 469060 322 18198599082835772983 50150288 127 17056420025970523289 6287921 2 17199974153973435459 > 693.42 7.9 5.26 4.13 4.13 2.6 -1.44 -0.63 4.38 4.13 -0.06 -8.02 -0.83 -0.27 > 1384.615 > 407.6 > 2 5 10 $$$$