16063769 -OEChem-05042414103D 81 85 0 1 0 0 0 0 0999 V2000 -2.4625 -4.3527 0.0653 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0951 0.6408 -3.1163 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0385 -1.4290 -2.4707 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.5650 -0.0910 -1.6907 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7310 -0.4753 3.5912 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8241 -0.9258 3.2449 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2862 -2.2483 2.4612 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6794 -2.5642 -2.5089 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 2.9735 0.9922 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5694 -0.4068 0.3411 N 0 0 1 0 0 0 0 0 0 0 0 0 4.7932 0.3351 -0.1427 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0749 1.8964 -0.5706 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5658 1.4739 -0.7838 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8807 0.6380 1.1172 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8484 -0.8467 -0.8568 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9675 1.6204 1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9373 0.0481 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7263 1.3322 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2617 0.8677 1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3394 -0.9603 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3829 -2.1984 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4406 0.6222 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5487 -0.4309 -0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 -0.1589 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 1.1396 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7503 2.1224 -0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2415 -1.2448 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6845 2.8430 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 2.4362 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3246 -1.5674 1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3683 0.8345 -1.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6449 1.6545 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 -1.9719 -1.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0578 3.8174 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8203 3.6705 -1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2381 -2.6172 1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6841 0.9269 1.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4782 1.3017 -1.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 -0.8115 2.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0193 -3.0218 -1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5853 -3.3445 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5569 -0.1537 1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3511 0.2213 -0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3904 -0.5065 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2411 -0.1566 -2.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5993 -0.9320 2.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4724 0.1448 2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9663 -0.1123 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9554 2.5307 0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8606 1.9138 2.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9912 0.6850 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6362 -0.7853 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0976 1.9472 -0.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2180 2.0025 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4869 0.2140 2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1106 1.5401 1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1651 -1.7055 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8225 -1.3004 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4470 -2.1436 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2393 -2.9783 -0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8700 -1.4416 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0284 -3.4247 -2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 3.1545 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9090 1.5551 -2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6881 0.3515 -2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0425 0.0931 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 -1.7490 -2.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1217 4.0843 1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4860 4.7512 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8470 3.4090 2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7671 4.2273 -1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8100 3.1341 -2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0168 4.4156 -1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0224 1.1823 2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4760 1.8536 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6879 -2.8837 2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5085 -1.2024 3.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2524 0.2429 2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0945 -0.8916 2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2874 -3.5904 -2.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0703 -1.3494 0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 45 1 0 0 0 0 3 45 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 6 46 1 0 0 0 0 7 46 1 0 0 0 0 8 21 1 0 0 0 0 8 62 1 0 0 0 0 9 29 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 22 1 0 0 0 0 12 22 2 0 0 0 0 12 26 1 0 0 0 0 13 25 1 0 0 0 0 13 29 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 47 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 48 1 0 0 0 0 16 19 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 26 63 1 0 0 0 0 27 30 2 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 28 32 1 0 0 0 0 28 34 1 0 0 0 0 28 35 1 0 0 0 0 30 36 1 0 0 0 0 30 39 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 37 2 0 0 0 0 32 38 1 0 0 0 0 33 40 2 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 36 41 2 0 0 0 0 36 76 1 0 0 0 0 37 42 1 0 0 0 0 37 74 1 0 0 0 0 38 43 2 0 0 0 0 38 75 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 39 79 1 0 0 0 0 40 41 1 0 0 0 0 40 80 1 0 0 0 0 42 44 2 0 0 0 0 42 46 1 0 0 0 0 43 44 1 0 0 0 0 43 45 1 0 0 0 0 44 81 1 0 0 0 0 M END > 16063769 > 1.2 > 1 9 21 20 4 10 5 25 24 3 17 22 19 23 26 11 2 7 16 14 15 6 12 13 18 8 > 49 1 -0.19 10 -0.81 11 -0.84 12 -0.62 13 -0.48 14 0.27 15 0.27 17 0.27 18 0.37 2 -0.34 20 0.37 21 0.28 22 0.41 23 -0.15 25 0.12 26 0.16 28 0.2 29 0.57 3 -0.34 30 -0.14 31 0.3 32 -0.14 33 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.14 4 -0.34 40 -0.15 41 0.19 42 -0.14 43 -0.14 44 -0.15 45 1.16 46 1.16 5 -0.34 6 -0.34 61 0.15 62 0.4 63 0.15 67 0.15 7 -0.34 74 0.15 75 0.15 76 0.15 8 -0.68 80 0.15 81 0.15 9 -0.57 > 10.4 > 11 1 10 cation 1 8 acceptor 1 8 donor 1 9 acceptor 3 11 12 22 cation 3 28 34 35 hydrophobe 5 10 14 16 17 19 rings 6 10 11 14 15 18 20 rings 6 12 22 23 24 25 26 rings 6 27 30 33 36 40 41 rings 6 32 37 38 42 43 44 rings > 46 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 00F51D1900000001 > 166.4898 > 55.913 > 10462385 53 18060698386504973078 11007060 377 18343300349305916118 11135926 11 18040434357145324049 11136131 41 18042676205288559834 11146851 88 18187359948191563853 11578080 2 17559104609059892240 12082328 90 15267346219328430540 12106331 60 18334297539502587665 12539745 222 16371008546512424451 13383668 90 15357693098409545435 13782708 43 18129670682337900006 13811026 1 18261110798293177865 14340393 34 17704073962683059886 15328829 1 17603298255173121826 15361156 5 18263375840525291158 19301679 30 18193844966936528254 19958102 18 18342182141859905678 23569943 247 17771912623858957886 3383291 50 18335424577776392842 3504750 166 18197497531410352310 4403749 210 18335415738644234324 469060 322 14692023517510251227 57527452 28 18131345341895425423 6009941 240 16877938347669000339 6376802 137 17561083626663117873 6691757 9 18130507526276733874 > 864.08 22.3 3.84 2.5 43.74 0.32 -0.97 0.37 0.41 -2.75 0.33 -4.3 0.93 3.14 > 1879.66 > 474.9 > 2 5 10 $$$$