9810996 -OEChem-05112418373D 57 57 0 1 0 0 0 0 0999 V2000 -0.5733 -1.4956 -2.0365 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2402 0.0040 -1.6012 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2757 -4.3741 0.8418 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3594 -3.2178 2.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5618 -1.0122 0.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 -1.7958 -0.1845 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9056 -0.8730 -0.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9795 1.1950 -0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3934 -0.2349 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9535 -0.4149 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0515 1.6122 1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3824 1.2905 -0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0494 2.1768 -1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 -1.9840 0.2669 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9131 -3.4707 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2623 -1.4436 -0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8888 -0.2720 -1.2318 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5791 1.2110 -1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2812 -3.6675 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6445 2.0882 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3115 -0.4805 -0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5038 2.2837 0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8456 2.7015 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5639 3.0927 1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9058 3.5104 1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7649 3.7059 2.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6054 -0.1354 -1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0463 -0.9375 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4423 -0.5250 -1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2907 0.2578 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8905 -0.1635 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0603 1.6755 1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5185 2.5981 1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6473 0.8982 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7936 2.3022 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0761 0.6021 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3600 1.0324 -2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0804 2.2892 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8716 1.8567 -2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4957 3.1778 -1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9792 -1.4200 1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1531 -2.4090 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7589 -4.0199 -0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7599 -3.9439 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 -0.8014 -2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 -0.8622 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5798 1.3076 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2677 1.6148 -2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4387 1.8139 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7412 2.5655 -0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 3.2451 2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8405 3.9892 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0504 -4.4820 1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8117 4.3361 2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2379 0.2938 -1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8598 -1.1931 -1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7807 0.4102 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 21 1 0 0 0 0 2 27 1 0 0 0 0 3 19 1 0 0 0 0 3 53 1 0 0 0 0 4 19 2 0 0 0 0 5 21 2 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 42 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 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 16 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 25 2 0 0 0 0 23 50 1 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > 9810996 > 1.2 > 1 11 20 29 38 33 27 42 28 18 35 46 8 9 44 30 32 10 6 2 36 21 22 4 16 31 3 23 7 41 26 40 24 19 13 39 12 37 15 5 34 45 25 17 43 14 > 30 1 -0.57 10 0.27 14 0.33 15 0.06 16 0.57 17 0.36 18 0.14 19 0.66 2 -0.43 20 -0.14 21 0.66 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 -0.65 4 -0.57 42 0.36 46 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.5 54 0.15 6 -0.9 7 -0.73 > 13 > 10 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 3 3 4 19 anion 4 8 11 12 13 hydrophobe 6 20 22 23 24 25 26 rings > 27 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 0095B43400000001 > 54.2222 > 50.803 > 10165383 225 18186527575013037301 1100329 8 18412541007359080954 12549972 3 18121508118102873458 12596602 18 15430331247403645933 12769317 202 18337106774726553151 12788726 201 18268724822739155102 13402501 40 18411983559649760237 14178342 30 17684079567359726254 14466204 15 18337103480112175010 15238133 3 18408039633105005342 15295992 7 18339087089583676351 17980427 26 18267559442611986142 18681886 176 17632286866106594903 21033648 29 18261674895499155165 23558518 356 18192708080160263159 3187 122 17113248400658485227 59124914 9 18410017598287950797 6328613 192 18335995263119031796 7226269 152 18412272713979932052 9981440 41 17267485619417361840 > 516.34 10.07 5.47 1.84 10.68 2.07 0.5 -6.24 -3.93 -2.27 4.2 -0.83 0.14 1.31 > 1037.18 > 303.1 > 2 5 10 $$$$