16758013 -OEChem-05072417283D 95100 0 1 0 0 0 0 0999 V2000 -4.4601 -0.5273 -0.7678 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6914 -0.6735 0.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2685 2.3194 -1.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 2.8512 0.0778 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5539 1.5557 0.7070 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -3.0862 1.8816 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2283 4.5555 2.1982 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8819 3.6850 3.8021 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5764 -3.6689 -0.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2127 0.3114 -0.7246 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5126 -0.2793 -2.1375 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6914 0.6072 -0.3376 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7666 -1.1682 -1.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8010 0.9200 -3.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1755 2.1831 -2.3027 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4293 1.5996 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1751 1.7778 -1.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9491 2.5830 -1.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9489 0.8760 1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3903 -2.5908 -1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7609 -1.3027 -3.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1517 1.7618 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 -0.6337 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4388 0.5008 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2432 2.1211 1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1503 -1.8275 0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7848 0.4314 0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3090 2.2106 2.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4812 -1.9009 1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3041 -0.7741 1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 -3.0453 1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 1.5771 1.2355 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7574 1.0483 3.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6954 -0.8606 1.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 3.5360 2.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4374 0.2472 1.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 -3.9031 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 2.1227 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8908 2.5608 2.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8679 -5.2344 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8411 1.1488 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5087 -3.9197 0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8286 -6.0303 -1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 -6.0544 1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0069 -5.1890 1.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7184 1.6839 -2.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3909 1.8927 -3.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0076 1.5691 -3.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3195 2.4329 -4.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 -0.8849 -2.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5635 0.6961 -3.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8876 1.1208 -3.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5539 2.9933 -2.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 3.5545 -1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7085 -0.0105 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0253 1.0234 1.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0163 -2.5999 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6749 -3.0499 -2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2768 -3.2361 -1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2703 -1.6602 -3.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2765 -0.3590 -3.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5646 -2.0053 -2.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5967 3.0291 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7441 -2.7592 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -3.6146 1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6626 1.0500 3.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0615 1.1237 4.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0827 0.0732 2.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1213 -1.7939 2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4734 0.1973 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5037 -3.3719 -1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7967 2.3198 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3799 3.0810 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5130 3.5413 2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 2.2142 3.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8906 2.6966 2.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2747 0.1897 -0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8295 0.9396 -1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8316 5.4171 2.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6179 -5.3936 -2.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7906 -6.5228 -1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0463 -6.7942 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4009 -5.4677 1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2410 -6.6499 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 -6.7430 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8254 -4.9640 2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3768 -5.8575 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1886 -5.6884 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7393 1.9164 -1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 0.6691 -3.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0233 1.3711 -5.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 2.4137 -3.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3033 2.6725 -4.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9093 3.3494 -4.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4650 1.6978 -5.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 23 1 0 0 0 0 3 17 2 0 0 0 0 4 22 2 0 0 0 0 5 27 1 0 0 0 0 5 32 1 0 0 0 0 6 29 1 0 0 0 0 6 42 1 0 0 0 0 7 35 1 0 0 0 0 7 79 1 0 0 0 0 8 35 2 0 0 0 0 9 42 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 50 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 53 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 18 54 1 0 0 0 0 19 25 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 20 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 63 1 0 0 0 0 26 29 2 0 0 0 0 26 31 1 0 0 0 0 27 30 2 0 0 0 0 28 33 1 0 0 0 0 28 35 1 0 0 0 0 29 30 1 0 0 0 0 30 34 1 0 0 0 0 31 37 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 36 1 0 0 0 0 32 38 1 0 0 0 0 32 39 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 36 2 0 0 0 0 34 69 1 0 0 0 0 36 70 1 0 0 0 0 37 40 2 0 0 0 0 37 71 1 0 0 0 0 38 41 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 40 43 1 0 0 0 0 40 44 1 0 0 0 0 41 46 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 42 45 1 0 0 0 0 43 80 1 0 0 0 0 43 81 1 0 0 0 0 43 82 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 44 85 1 0 0 0 0 45 86 1 0 0 0 0 45 87 1 0 0 0 0 45 88 1 0 0 0 0 46 47 2 0 0 0 0 46 89 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 48 90 1 0 0 0 0 48 91 1 0 0 0 0 48 92 1 0 0 0 0 49 93 1 0 0 0 0 49 94 1 0 0 0 0 49 95 1 0 0 0 0 M END > 16758013 > 1.2 > 3 30 25 37 18 40 24 42 28 26 27 39 9 16 11 19 23 31 8 22 33 38 12 34 6 7 45 21 44 14 17 35 1 32 10 20 36 13 2 29 15 43 4 5 41 > 50 1 -0.56 10 0.42 12 0.34 13 0.28 15 0.2 16 -0.12 17 0.45 18 -0.29 19 0.14 2 -0.36 22 0.47 23 0.08 24 0.09 25 -0.29 26 -0.14 27 0.08 28 -0.12 29 0.08 3 -0.57 30 0.03 31 0.28 32 0.42 33 0.14 34 -0.18 35 0.71 36 -0.29 37 -0.29 4 -0.57 40 -0.28 41 0.14 42 0.66 43 0.14 44 0.14 45 0.06 46 -0.29 47 -0.28 48 0.14 49 0.14 5 -0.36 54 0.15 6 -0.23 63 0.15 69 0.15 7 -0.65 70 0.15 71 0.15 79 0.5 8 -0.57 89 0.15 9 -0.57 > 11.2 > 17 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 33 hydrophobe 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 10 1 10 11 12 13 14 15 16 17 18 rings 3 13 20 21 hydrophobe 3 40 43 44 hydrophobe 3 47 48 49 hydrophobe 3 7 8 35 anion 6 2 10 16 22 23 24 rings 6 23 24 26 27 29 30 rings 6 5 27 30 32 34 36 rings > 49 > 1 > 4 > 1 > 0 > 0 > 1 > 4 > 00FFB4FD00000003 > 168.8459 > 86.424 > 10258939 38 17458611299776549529 11285246 1 17703240593436272040 11445158 3 17900567591636329490 11513181 2 18042109969863466116 12160290 23 18046633571116831378 12788726 201 17272546371299109009 13782708 43 14764347158660192981 19319366 153 18127388117515386627 21583282 1 16831806958994856718 23559900 14 17833517164459932843 460360 51 18051971424828195296 > 955.57 10.56 7.35 4.2 11.57 13.49 1.84 -7.96 9.52 -1.67 -2.32 2.72 -4.34 -4.39 > 2091.181 > 516.7 > 2 5 10 $$$$