56666390 -OEChem-04192417183D 57 57 0 1 0 0 0 0 0999 V2000 -3.4728 -2.8473 -1.7147 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5955 -2.8887 1.8373 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2044 -0.7196 2.1162 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4634 -1.6140 -0.9843 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6564 -2.7982 -0.5376 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7647 -1.2720 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 -2.8673 -0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3738 -2.1323 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6195 -0.6737 1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5644 0.6261 1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6371 1.8122 0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4319 2.7483 0.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1076 2.0767 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 3.0325 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4237 2.4143 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6023 3.3801 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9522 2.7626 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0219 2.3242 -1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2041 1.0498 -2.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3701 -0.1576 -1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7920 -0.6195 -0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8464 -1.8963 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2058 -1.7402 1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 -0.7622 -1.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9737 -3.3655 0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3273 -0.6004 -0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3901 -2.1695 -0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8954 -3.9204 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9637 -2.4623 -1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5486 -1.3936 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6232 -1.0663 0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6938 -2.2289 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5529 -2.5306 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4659 0.8624 2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7282 1.5065 -0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5471 2.3741 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3739 3.1182 1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5913 3.6242 -0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9395 1.1865 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1508 1.7446 -0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8892 3.3616 1.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0905 3.9304 -0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5974 1.5251 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 2.0708 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4245 4.2746 -0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6528 3.7159 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7315 3.5202 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1892 1.9558 0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9277 3.0915 -2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 0.8523 -3.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -0.9880 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7894 -0.0214 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3066 0.1912 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3515 -0.7907 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8873 -2.1988 0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 -2.7021 -0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1680 -2.7919 2.7148 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 23 1 0 0 0 0 2 57 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 2 0 0 0 0 18 49 1 0 0 0 0 19 20 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 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 M END > 56666390 > 1.6 > 1 30 36 95 20 93 3 53 62 42 26 17 80 29 85 57 64 60 65 33 24 98 61 100 71 99 72 5 7 69 35 54 81 6 8 22 47 66 92 13 63 46 86 32 9 18 97 31 12 48 16 77 75 51 67 52 82 43 78 94 55 56 87 11 96 34 19 37 15 28 83 45 73 41 91 84 23 90 70 76 79 38 27 50 44 25 68 10 88 14 39 49 4 89 40 2 58 59 21 74 > 23 1 -0.3 10 -0.29 11 0.14 17 0.14 18 -0.29 19 -0.29 2 -0.65 20 0.14 22 0.06 23 0.66 24 0.1 25 0.1 3 -0.57 30 0.15 34 0.15 4 -0.05 49 0.15 5 -0.05 50 0.15 57 0.5 6 0.23 7 0.09 9 -0.29 > 15.6 > 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 8 hydrophobe 3 2 3 23 anion 4 19 20 21 22 hydrophobe > 23 > 0 > 2 > 2 > 0 > 0 > 1 > 1 > 0360A91600000001 > 9.9934 > 30.505 > 11186622 123 18268433623048949805 12633257 1 18343592840952765413 12978246 48 18339932506614323925 14117953 113 18051133588599266269 14480069 147 17967829235843490905 15403338 16 17098337498035225667 17818456 19 18413107242931127470 21421861 104 18336542832831215888 338550 245 18408328786882218356 373842 8 17903353702266081235 460360 51 18261942025031785941 6422251 121 17615694368024157859 > 455.72 12.39 5.14 1.69 0.29 0.91 0.15 -4.22 1.8 -0.39 -0.08 1.53 -0.76 -3.84 > 862.34 > 280.7 > 2 5 10 $$$$