@MOLECULE 50362408 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 -2.8183 -4.6247 2.1566 O.3 1 noname -0.3786 2 C1 -2.5785 -4.8669 0.7268 C.3 1 noname 0.0600 3 C2 -4.1794 -4.5333 2.6760 C.3 1 noname 0.0600 4 C3 -3.5817 -4.1575 -0.2350 C.3 1 noname 0.0296 5 C4 -5.2855 -4.2082 1.6344 C.3 1 noname 0.0296 6 N1 -4.6622 -3.5370 0.5092 N.3 1 noname -0.0535 7 C5 -5.0542 -2.2697 0.2434 C.2 1 noname 0.0994 8 N2 -5.4178 -1.8104 -0.9882 N.2 1 noname -0.2191 9 N3 -5.0429 -1.4017 1.2779 N.2 1 noname -0.2383 10 C6 -5.7751 -0.4958 -1.1671 C.2 1 noname 0.1077 11 C7 -5.4640 -0.1276 1.1843 C.2 1 noname 0.0828 12 N4 -5.8353 0.2853 -0.0479 N.2 1 noname -0.2320 13 N5 -5.8890 0.1331 -2.3901 N.3 1 noname -0.0188 14 C8 -5.4625 0.7474 2.3122 C.2 1 noname -0.0063 15 C9 -6.4082 1.3530 -2.6631 C.2 1 noname -0.0306 16 C10 -5.3185 -0.2896 -3.5395 C.2 1 noname -0.0686 17 C11 -5.7994 2.1548 2.2768 C.2 1 noname -0.0064 18 C12 -5.1232 0.2041 3.5910 C.2 1 noname -0.0135 19 N6 -6.1848 1.7004 -3.9346 N.2 1 noname -0.2478 20 C13 -7.1199 2.1819 -1.6946 C.3 1 noname 0.0456 21 C14 -5.4945 0.6930 -4.5010 C.2 1 noname 0.0080 22 C15 -5.8059 2.9219 3.4513 C.2 1 noname -0.0818 23 C16 -6.1693 3.0225 1.2477 C.2 1 noname -0.0379 24 C17 -5.1310 0.9829 4.7771 C.2 1 noname -0.0403 25 N7 -6.1572 4.1858 3.1685 N.3 1 noname -0.0773 26 C18 -5.4776 2.3570 4.7097 C.2 1 noname -0.0227 27 C19 -6.3807 4.2661 1.8425 C.2 1 noname -0.1182 28 C20 -5.4960 3.1768 5.9177 C.3 1 noname 0.0094 29 H1 -1.5983 -4.4292 0.5377 H 1 noname 0.0580 30 H2 -2.7295 -5.9393 0.6037 H 1 noname 0.0580 31 H3 -4.3885 -5.5355 3.0501 H 1 noname 0.0580 32 H4 -4.1440 -3.6903 3.3662 H 1 noname 0.0580 33 H5 -3.0551 -3.3323 -0.7144 H 1 noname 0.0459 34 H6 -4.0589 -4.9261 -0.8429 H 1 noname 0.0459 35 H7 -5.6725 -5.1494 1.2438 H 1 noname 0.0459 36 H8 -5.9662 -3.4807 2.0765 H 1 noname 0.0459 37 H9 -4.8107 -1.2456 -3.6674 H 1 noname 0.0813 38 H10 -4.8470 -0.8478 3.6648 H 1 noname 0.0630 39 H11 -6.8530 1.8710 -0.6846 H 1 noname 0.0309 40 H12 -6.8439 3.2265 -1.8381 H 1 noname 0.0309 41 H13 -8.1943 2.0670 -1.8381 H 1 noname 0.0309 42 H14 -5.1468 0.6764 -5.5339 H 1 noname 0.0853 43 H15 -6.2725 2.7777 0.1906 H 1 noname 0.0643 44 H16 -4.8725 0.5286 5.7337 H 1 noname 0.0626 45 H17 -6.2388 4.9410 3.8341 H 1 noname 0.1522 46 H18 -6.6819 5.1832 1.3362 H 1 noname 0.0789 47 H19 -5.5094 2.5305 6.7953 H 1 noname 0.0280 48 H20 -4.6063 3.8060 5.9433 H 1 noname 0.0280 49 H21 -6.3861 3.8060 5.9162 H 1 noname 0.0280 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 2 13 10 13 1 14 11 14 1 15 11 12 1 16 13 15 1 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 2 21 15 20 1 22 16 21 2 23 17 22 1 24 17 23 1 25 18 24 2 26 19 21 1 27 22 25 1 28 22 26 2 29 23 27 2 30 24 26 1 31 25 27 1 32 26 28 1 33 2 29 1 34 2 30 1 35 3 31 1 36 3 32 1 37 4 33 1 38 4 34 1 39 5 35 1 40 5 36 1 41 16 37 1 42 18 38 1 43 20 39 1 44 20 40 1 45 20 41 1 46 21 42 1 47 23 43 1 48 24 44 1 49 25 45 1 50 27 46 1 51 28 47 1 52 28 48 1 53 28 49 1 @SUBSTRUCTURE 1 noname 1