10453145 -OEChem-04252403253D 61 64 0 1 0 0 0 0 0999 V2000 -2.5366 -0.7606 -1.8421 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6132 0.5893 0.2809 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0125 -2.2804 -1.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8715 1.0227 -0.3493 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9353 0.0550 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5904 0.0696 -0.7748 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4565 1.0997 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5747 -1.0222 -1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6471 1.4240 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0684 -0.2638 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -3.2402 -2.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3434 -2.8329 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7127 0.3339 -2.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0445 -4.3206 -1.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1764 -4.3117 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6537 2.0146 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3992 -0.3264 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 2.3039 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3262 -0.3736 1.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2281 1.6552 -1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 -0.4135 1.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1276 1.9069 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8795 -0.3792 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2809 3.5302 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4458 -0.6594 3.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8654 2.8818 -1.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0387 -0.6994 3.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8918 3.8193 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3020 -0.8224 3.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0175 -0.9118 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1263 2.0861 -0.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3459 1.2151 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0433 -3.6341 -2.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 -2.7576 -3.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 -2.4313 0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9681 -2.7487 1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4441 1.3636 -2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0964 -0.3407 -2.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7438 0.1820 -2.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9761 -4.0363 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2673 -5.2942 -2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0759 -4.8662 0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 -4.7614 0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3013 3.0276 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5475 1.8484 1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2817 -0.6009 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9267 -1.0922 -0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1373 2.1603 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2247 -0.2647 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1038 1.0746 -2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0785 -0.5512 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 2.6042 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2925 2.1565 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 -0.2077 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2895 -1.3653 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2884 4.2670 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4294 -0.7612 3.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3059 3.1251 -2.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 -0.8739 3.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3769 4.7792 -1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 -1.0571 4.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 7 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 9 18 2 0 0 0 0 9 20 1 0 0 0 0 10 19 2 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 22 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 23 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 24 1 0 0 0 0 18 48 1 0 0 0 0 19 25 1 0 0 0 0 19 49 1 0 0 0 0 20 26 2 0 0 0 0 20 50 1 0 0 0 0 21 27 2 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 28 2 0 0 0 0 24 56 1 0 0 0 0 25 29 2 0 0 0 0 25 57 1 0 0 0 0 26 28 1 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > 10453145 > 1 > 2 9 8 3 7 6 1 5 4 > 35 1 -0.57 10 -0.14 11 0.3 12 0.3 16 0.27 17 0.27 18 -0.15 19 -0.15 2 -0.56 20 -0.15 21 -0.15 22 0.28 23 0.28 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.66 4 -0.81 48 0.15 49 0.15 5 0.35 50 0.15 51 0.15 56 0.15 57 0.15 58 0.15 59 0.15 60 0.15 61 0.15 7 0.27 8 0.57 9 -0.14 > 9.2 > 8 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 4 cation 5 3 11 12 14 15 rings 6 10 19 21 25 27 29 rings 6 2 4 16 17 22 23 rings 6 9 18 20 24 26 28 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 009F809900000002 > 144.4557 > 40.597 > 10764073 3 18044406896682986569 107951 10 17604716538746267960 11443803 9 18119216546607664421 11578080 2 16894895948011033649 11582403 64 17825089433624056197 11763715 3 17757567617747005100 12058002 1 17604448314165899463 12539773 59 17537671669595337992 12592029 89 18126566721714605383 12788726 201 18193251195738180142 13004483 165 18052248789568546494 13135754 10 17169013164970951778 133893 2 17340699500034179010 14468879 13 18335705975226881176 14713325 29 18409166589252185887 14856354 85 17168443605622128124 15131766 46 17700146679512117376 15775530 1 17685532799656559083 20600515 1 17698178570471260079 21033648 29 18343298142104780744 229495 10 17914909630104280643 23419403 2 17400683361488181115 3380486 145 17830459744793445465 3493558 16 15469411944998015624 376196 1 17972025955742041212 394222 165 16410154214014257377 4340502 62 17558583316026176731 469060 322 17547287165491068472 497634 4 17486509366942929236 57527585 103 16808129401023729928 9981440 41 18268423547187944896 > 575.11 6.44 4.85 3.12 12.5 2.96 -2.98 -6.75 0.22 -2.42 2.85 -2.67 1.74 1.32 > 1240.589 > 315 > 2 5 10 $$$$