172720 -OEChem-03292411033D 49 49 0 0 0 0 0 0 0999 V2000 3.6741 1.9143 -0.0630 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8110 2.3139 1.5153 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5411 2.8137 -0.8078 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2603 1.8078 -0.3832 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7216 -0.3837 0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 -0.6203 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9504 -0.4369 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2145 -0.5680 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2976 -0.1517 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1399 -0.7734 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4798 -0.1563 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3673 -0.6438 1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7929 0.1448 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6832 -0.7979 0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0140 0.1258 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3430 0.3017 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2396 -2.0722 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3174 0.4496 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5593 0.1268 -0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4557 -2.2469 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1156 -1.1474 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8368 -1.1334 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6887 0.5955 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2767 0.1395 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4274 -1.5965 -0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8089 0.2861 -1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9956 -1.4266 -0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2073 0.4062 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3392 -1.3292 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2447 0.8243 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4672 -0.8984 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2013 -0.1338 -0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 -1.7919 -0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5466 -1.1342 -1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3150 0.5910 -1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 -1.4307 1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3210 0.2747 1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7218 1.1286 0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9402 -0.5892 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1012 -0.8625 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8673 0.8485 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7362 -2.9390 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2803 1.4485 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1542 0.4213 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5166 -0.2749 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1002 0.9611 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8888 -3.2391 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0628 -1.2839 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9947 2.2120 2.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 16 1 0 0 0 0 2 49 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 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 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 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 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 M END > 172720 > 1.2 > 1 16 73 32 23 92 6 74 52 26 10 85 67 91 30 93 20 15 77 43 41 79 22 95 81 87 63 56 3 29 62 28 57 61 94 2 40 58 9 35 45 48 65 14 38 36 70 34 5 19 86 90 24 53 88 51 4 13 64 68 96 39 98 50 27 47 83 21 18 17 37 8 31 78 11 7 69 12 33 97 25 75 44 46 89 72 49 66 76 80 42 84 60 59 54 82 71 55 > 16 1 1.49 12 0.14 14 -0.14 16 -0.01 17 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 3 -0.65 4 -0.65 42 0.15 46 0.15 47 0.15 48 0.15 49 0.5 > 11 > 6 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 14 16 17 19 20 21 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0002A2B000000001 > 24.3165 > 30.503 > 10 15 13984663647110097723 10299344 5 18131069325711442471 10411042 1 18047750404875920874 11135609 127 18059285582503292768 11607047 191 17843382224574406168 11638347 137 10447930568281259517 13533116 47 18343302578357052080 13617811 41 15698004041881511041 13885169 127 12031794652723094491 14170010 4 18413669124276039944 14251764 46 18272087180351315315 14933364 13 18259985972982773031 15183329 4 17489595575854173745 15419008 47 17385719189208846109 15419008 91 13038618493517060771 1754911 235 18260822693311295271 18335252 114 18411412917588869909 20157964 124 18409166623163505218 20165401 70 9367356916162026097 21315759 40 17489870423738667899 21315763 28 18413107230821321595 21362267 313 12396561998997888589 221357 26 18335139769841509732 22224240 67 12179849399165610361 23424782 7 17968664934070432091 29717793 49 18060423512386314086 3004659 81 18202845448455879306 4073 2 17895479249386320579 4340502 62 9583514309296172800 5283156 175 17775004570898834003 54076057 255 16153721933317933262 5758199 1 16153709796299445499 59521099 67 17917989478101720112 59682541 52 18411703170803545626 > 418.41 27.34 2.07 0.99 81.88 1.18 -0.11 0.72 6.48 -5.78 0.03 -0.63 0.13 0.32 > 808.265 > 253.3 > 2 5 10 $$$$