@MOLECULE DB06982 57 58 1 SMALL USER_CHARGES @ATOM 1 O1 6.0942 -1.5923 -10.1625 O.2 1 noname -0.2530 2 C1 5.4937 -1.0785 -9.1940 C.2 1 noname 0.0484 3 O2 4.5395 -0.1478 -9.4082 O.3 1 noname -0.1971 4 N1 5.7970 -1.4515 -7.9432 N.3 1 noname -0.0380 5 C2 3.7684 -0.1828 -10.6001 C.3 1 noname 0.0710 6 C3 5.1196 -0.8720 -6.8508 C.3 1 noname 0.0050 7 C4 2.7664 0.9734 -10.5934 C.3 1 noname -0.0357 8 C5 3.0136 -1.5113 -10.6803 C.3 1 noname -0.0357 9 C6 4.6942 -0.0484 -11.8107 C.3 1 noname -0.0357 10 C7 5.6517 -1.4683 -5.5462 C.3 1 noname -0.0401 11 C8 4.9167 -0.8395 -4.3608 C.3 1 noname -0.0521 12 C9 5.4488 -1.4358 -3.0562 C.3 1 noname -0.0532 13 C10 4.7138 -0.8069 -1.8708 C.3 1 noname -0.0522 14 C11 5.2459 -1.4033 -0.5662 C.3 1 noname -0.0368 15 C12 4.5445 -0.8032 0.5650 C.3 1 noname 0.0717 16 C13 4.7649 0.6401 0.5641 C.2 1 noname -0.0270 17 C14 5.0766 -1.3996 1.8696 C.2 1 noname 0.1387 18 C15 3.9012 1.6260 1.0371 C.2 1 noname -0.0298 19 C16 5.8874 1.3253 0.0883 C.2 1 noname -0.1025 20 O3 4.3028 -2.0079 2.6401 O.2 1 noname -0.2532 21 O4 6.3819 -1.2687 2.1886 O.3 1 noname -0.2168 22 C17 4.5357 2.8668 0.8624 C.2 1 noname -0.0879 23 C18 2.5535 1.5173 1.5013 C.2 1 noname -0.0393 24 N2 5.7340 2.6532 0.2897 N.3 1 noname -0.0753 25 C19 3.8779 4.1042 1.1613 C.2 1 noname -0.0440 26 C20 1.8694 2.7446 1.7537 C.2 1 noname -0.0540 27 C21 2.5208 4.0116 1.5929 C.2 1 noname -0.0512 28 H1 6.5167 -2.1506 -7.8270 H 1 noname 0.1334 29 H2 5.3851 0.1849 -6.8745 H 1 noname 0.0433 30 H3 4.0786 -1.1750 -6.9632 H 1 noname 0.0433 31 H4 2.5314 1.2446 -9.5641 H 1 noname 0.0259 32 H5 3.1996 1.8325 -11.1056 H 1 noname 0.0259 33 H6 1.8544 0.6669 -11.1056 H 1 noname 0.0259 34 H7 2.8077 -1.8736 -9.6731 H 1 noname 0.0259 35 H8 2.0738 -1.3636 -11.2125 H 1 noname 0.0259 36 H9 3.6214 -2.2430 -11.2125 H 1 noname 0.0259 37 H10 4.9690 -1.0401 -12.1699 H 1 noname 0.0259 38 H11 4.1797 0.4954 -12.6030 H 1 noname 0.0259 39 H12 5.5936 0.4954 -11.5216 H 1 noname 0.0259 40 H13 5.3894 -2.5263 -5.5538 H 1 noname 0.0279 41 H14 6.6959 -1.1664 -5.4650 H 1 noname 0.0279 42 H15 5.1790 0.2185 -4.3532 H 1 noname 0.0267 43 H16 3.8725 -1.1415 -4.4420 H 1 noname 0.0267 44 H17 5.1865 -2.4938 -3.0637 H 1 noname 0.0266 45 H18 6.4930 -1.1338 -2.9750 H 1 noname 0.0266 46 H19 4.9761 0.2510 -1.8632 H 1 noname 0.0267 47 H20 3.6696 -1.1089 -1.9519 H 1 noname 0.0267 48 H21 4.9819 -2.4608 -0.5558 H 1 noname 0.0278 49 H22 6.2884 -1.1009 -0.4671 H 1 noname 0.0278 50 H23 3.4771 -0.9844 0.4383 H 1 noname 0.0459 51 H24 6.7671 0.8822 -0.3786 H 1 noname 0.0792 52 H25 6.4784 -1.2591 3.1437 H 1 noname 0.2213 53 H26 2.0733 0.5509 1.6546 H 1 noname 0.0629 54 H27 6.4053 3.3692 0.0510 H 1 noname 0.1522 55 H28 4.3831 5.0652 1.0655 H 1 noname 0.0642 56 H29 0.8285 2.7136 2.0757 H 1 noname 0.0622 57 H30 1.9700 4.9282 1.8042 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 15 14 1 15 15 16 1 16 15 17 1 17 16 18 1 18 16 19 2 19 17 20 2 20 17 21 1 21 18 22 2 22 18 23 1 23 19 24 1 24 22 25 1 25 22 24 1 26 23 26 2 27 25 27 2 28 26 27 1 29 4 28 1 30 6 29 1 31 6 30 1 32 7 31 1 33 7 32 1 34 7 33 1 35 8 34 1 36 8 35 1 37 8 36 1 38 9 37 1 39 9 38 1 40 9 39 1 41 10 40 1 42 10 41 1 43 11 42 1 44 11 43 1 45 12 44 1 46 12 45 1 47 13 46 1 48 13 47 1 49 14 48 1 50 14 49 1 51 15 50 1 52 19 51 1 53 21 52 1 54 23 53 1 55 24 54 1 56 25 55 1 57 26 56 1 58 27 57 1 @SUBSTRUCTURE 1 noname 1