54755856 -OEChem-05062403043D 61 62 0 1 0 0 0 0 0999 V2000 2.1092 -1.5598 0.2441 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6462 0.0986 -0.9010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1324 3.4345 -0.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1353 -1.2109 0.1543 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7361 2.7478 -0.9292 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.7283 1.8662 1.0811 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1639 1.0936 0.1437 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1262 2.3060 0.0731 N 0 3 0 0 0 0 0 0 0 0 0 0 7.5872 1.0357 0.0721 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4188 -3.3611 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6317 -2.0080 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1596 -2.5104 -0.8177 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6571 -4.2477 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3881 -1.1345 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7356 -3.8805 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9938 -0.5243 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5489 0.7968 0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2388 -2.0459 -1.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9952 1.2044 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4372 -5.6085 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6177 -4.3505 0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9145 2.3325 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 -0.8004 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6003 1.2190 -0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4715 1.8417 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7042 2.3034 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2836 0.2445 0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5395 2.3467 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8387 1.5656 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6236 3.4314 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0185 3.4169 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7092 -0.0429 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1813 -3.2110 1.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5581 -3.8662 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4784 -1.4832 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9021 -2.1475 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1720 -2.6103 -1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9075 -4.3871 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5157 -3.7591 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5441 -1.6283 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1286 -0.9719 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7022 -3.8325 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7647 -4.6215 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -1.9019 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5677 -1.0816 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 -2.7690 -2.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6056 -6.1373 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2143 -5.5075 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3354 -6.2255 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6662 -4.4067 0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3075 -5.3477 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 -3.6786 1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7037 -1.8304 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0788 0.3687 -0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5810 0.2668 0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2096 2.8891 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4980 2.4243 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1088 4.3067 0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5579 4.2803 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3280 2.0132 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5873 0.8611 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 28 2 0 0 0 0 4 32 2 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 17 1 0 0 0 0 7 28 1 0 0 0 0 7 55 1 0 0 0 0 8 26 1 0 0 0 0 9 32 1 0 0 0 0 9 60 1 0 0 0 0 9 61 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 12 37 1 0 0 0 0 13 20 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 21 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 25 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 24 1 0 0 0 0 19 26 2 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 2 0 0 0 0 22 28 1 0 0 0 0 22 30 1 0 0 0 0 23 27 2 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 29 2 0 0 0 0 25 56 1 0 0 0 0 26 31 1 0 0 0 0 27 29 1 0 0 0 0 27 32 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 M CHG 2 5 -1 8 1 M END > 54755856 > 1.2 > 1 20 31 21 36 44 33 24 27 9 34 43 42 41 37 28 29 17 15 18 23 22 32 39 38 11 35 13 19 10 5 14 40 26 30 3 8 16 7 4 12 2 25 6 > 34 1 -0.36 12 0.28 14 0.28 16 0.08 17 0.12 19 0.08 2 -0.36 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 0.13 27 0.09 28 0.54 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.54 4 -0.57 5 -0.52 53 0.15 54 0.15 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.52 60 0.37 61 0.37 7 -0.55 8 0.91 9 -0.8 > 13 > 13 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 1 9 donor 6 16 17 23 25 27 29 rings 6 19 22 24 26 30 31 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 7 > 0343821000000001 > 103.493 > 66.055 > 10616163 171 18342736286723934764 10675989 125 15387802519819928751 11135926 11 18337944576870057196 117089 54 18266184005253412603 11963148 33 18261390010276532322 12107183 9 17118327598412516912 13631057 29 18342452655652607264 13911852 28 17907014333753896127 14725015 67 18194117641229772651 14790565 3 18411981373906980148 14866123 147 18411141377288084011 15320467 1 15168263316569690419 15483637 11 18409729582387719891 16993438 75 18188497989839350474 17492 89 18193836166284638725 22311459 1 18340205198183448137 23559900 14 18342446050009451688 4073 2 18411139108775237656 484989 97 18342461478533155264 5309563 4 18194964282632067379 59755656 215 18267302041417748484 > 608.39 16.59 6.85 0.91 8.07 6.56 0.22 6.12 -1.93 -11.5 -1.4 -0.32 0.4 0.94 > 1265.658 > 346.7 > 2 5 10 $$$$