6449780 -OEChem-03282402113D 53 53 0 1 0 0 0 0 0999 V2000 -1.2572 -0.7814 -0.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5901 -2.6581 0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8899 -0.4217 -0.1674 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4244 -1.4649 0.4123 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8850 -0.2517 1.1126 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5935 -1.3446 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5212 1.0930 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9253 -1.3948 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1248 -1.2257 -0.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7713 2.3120 1.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4434 -1.3111 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9505 3.0803 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6475 2.8260 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8470 2.6426 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4547 1.4212 -0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9521 1.3046 -0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5556 0.0667 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6391 -1.1766 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0467 -0.0660 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6843 -1.2764 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1628 -1.3732 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3025 -2.4371 0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3991 -0.3869 2.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5532 -0.4482 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5641 -2.1878 -1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4578 1.0872 1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8416 1.2512 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0005 -2.3529 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9508 -0.6140 1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0588 -0.2583 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0990 -2.0034 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9150 2.5856 2.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5062 -2.2699 0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4846 -0.5202 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4776 3.9391 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0032 3.6930 -1.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 1.9601 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3885 3.5458 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9879 2.5487 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 0.5161 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3066 1.4839 0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 2.2038 -0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1092 1.2499 -1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4186 0.1309 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0273 -0.8319 -0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6239 -0.2144 -1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5713 -1.2392 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6453 -1.9743 -1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1863 -0.1387 -1.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5655 0.8470 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5438 -1.2313 1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1986 -2.1861 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5526 -2.7333 -0.0300 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 21 1 0 0 0 0 2 53 1 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 2 0 0 0 0 10 32 1 0 0 0 0 11 18 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 M END > 6449780 > 1.4 > 3 76 62 14 38 16 52 63 68 75 11 4 17 32 15 24 55 59 71 26 21 36 22 57 7 79 39 43 9 50 23 65 27 66 86 81 34 13 5 20 8 42 35 46 49 10 61 60 73 58 28 25 2 77 70 54 53 51 40 44 56 12 69 6 1 30 45 72 64 18 19 80 78 37 67 41 83 31 85 47 82 33 74 84 29 48 > 17 1 -0.3 10 -0.29 12 -0.29 13 0.14 2 -0.65 20 0.06 21 0.66 22 0.1 23 0.1 3 -0.57 32 0.15 35 0.15 4 -0.05 5 -0.05 53 0.5 6 0.09 7 0.23 > 14.6 > 6 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 21 anion 4 6 8 9 11 hydrophobe > 21 > 2 > 0 > 1 > 0 > 0 > 1 > 1 > 00626A7400000003 > 10.2194 > 30.503 > 10 15 12175626182786350063 10674148 151 15068615002607601518 10753850 27 18335136513855294840 11273773 46 18113622304924247339 11297750 10 18341321262668132161 12592606 108 18337669819533888319 12760667 363 18409168813623128499 13004483 165 18201155554755252845 13533116 47 18340485685480568040 13631057 29 18409167672026965256 13885169 86 9943520834474126762 14117953 113 18413672417815064015 14216079 64 18411418410366887630 15188451 53 18343865511378309600 17852330 162 18040152954798761452 22224240 67 11600008755959349039 23559900 14 18192147312002281113 23622692 118 18408325475863645636 3004659 81 17968092053587729688 559249 180 18410294683818731897 59682541 35 11887674009563681415 6138700 20 18408041810469009411 9862260 156 18271243928537676605 > 414.56 22.66 3.3 1.04 7.89 2.39 0.11 -24.74 -3.27 0.99 0 -0.7 0.49 -1.44 > 782.203 > 256.8 > 2 5 10 $$$$