@MOLECULE DB06217 56 58 1 SMALL USER_CHARGES @ATOM 1 O1 -3.4448 -3.3105 0.5646 O.3 1 noname -0.3761 2 C1 -3.3134 -2.1762 1.4327 C.3 1 noname 0.0731 3 C2 -2.4011 -3.2358 -0.3980 C.3 1 noname 0.0512 4 C3 -3.6692 -2.6626 2.8947 C.3 1 noname 0.0360 5 C4 -4.0375 -0.8838 0.9441 C.3 1 noname -0.0252 6 C5 -2.7630 -4.0388 -1.6602 C.3 1 noname 0.0194 7 N1 -2.4961 -3.0845 3.7319 N.3 1 noname -0.2951 8 C6 -4.6592 -1.7883 3.7402 C.3 1 noname -0.0350 9 C7 -5.5121 -0.8329 1.4031 C.3 1 noname -0.0507 10 C8 -2.0180 -3.5809 -2.8441 C.2 1 noname -0.0580 11 C9 -1.7746 -4.2440 3.1760 C.3 1 noname 0.0248 12 C10 -1.4326 -2.0688 3.9628 C.3 1 noname 0.0012 13 C11 -5.6820 -0.9162 2.9491 C.3 1 noname -0.0516 14 C12 -0.6132 -3.8608 -2.9832 C.2 1 noname -0.0229 15 C13 -2.7383 -2.8423 -3.8415 C.2 1 noname -0.0638 16 C14 -0.4707 -4.2618 3.9640 C.3 1 noname 0.0680 17 C15 -0.1837 -2.8204 4.3929 C.3 1 noname -0.0129 18 C16 0.0899 -3.3633 -4.1241 C.2 1 noname 0.0242 19 C17 -2.0402 -2.3446 -4.9861 C.2 1 noname -0.0232 20 O2 0.5805 -4.7255 3.1294 O.3 1 noname -0.3916 21 O3 1.4106 -3.5976 -4.2769 O.3 1 noname -0.2673 22 C18 -0.6370 -2.6115 -5.1003 C.2 1 noname 0.0190 23 C19 2.1508 -2.5504 -3.6672 C.3 1 noname 0.0424 24 O4 0.0269 -2.1336 -6.1743 O.3 1 noname -0.2682 25 C20 -0.0094 -3.0943 -7.2193 C.3 1 noname 0.0424 26 H1 -2.2650 -1.8922 1.3415 H 1 noname 0.0619 27 H2 -2.3464 -2.1830 -0.6752 H 1 noname 0.0569 28 H3 -1.5460 -3.7204 0.0733 H 1 noname 0.0569 29 H4 -4.2008 -3.5889 2.6768 H 1 noname 0.0494 30 H5 -3.5401 -0.0481 1.4364 H 1 noname 0.0293 31 H6 -4.0629 -0.9385 -0.1442 H 1 noname 0.0293 32 H7 -2.4340 -5.0641 -1.4909 H 1 noname 0.0339 33 H8 -3.8102 -3.8317 -1.8804 H 1 noname 0.0339 34 H9 -5.2666 -2.5006 4.2985 H 1 noname 0.0283 35 H10 -4.0299 -1.0744 4.2717 H 1 noname 0.0283 36 H11 -5.8796 0.1510 1.1116 H 1 noname 0.0267 37 H12 -5.9795 -1.7310 0.9992 H 1 noname 0.0267 38 H13 -2.3445 -5.1379 3.4293 H 1 noname 0.0457 39 H14 -1.5464 -4.0202 2.1339 H 1 noname 0.0457 40 H15 -1.2227 -1.6039 2.9996 H 1 noname 0.0431 41 H16 -1.7555 -1.4564 4.8047 H 1 noname 0.0431 42 H17 -6.6458 -1.4021 3.1014 H 1 noname 0.0267 43 H18 -5.5222 0.1013 3.3058 H 1 noname 0.0267 44 H19 -0.0854 -4.4454 -2.2298 H 1 noname 0.0654 45 H20 -3.8074 -2.6608 -3.7305 H 1 noname 0.0626 46 H21 -0.4946 -4.9597 4.8009 H 1 noname 0.0614 47 H22 0.6522 -2.4496 3.7997 H 1 noname 0.0306 48 H23 -0.1339 -2.7935 5.4814 H 1 noname 0.0306 49 H24 -2.5652 -1.7753 -5.7533 H 1 noname 0.0651 50 H25 1.3040 -5.0447 3.6736 H 1 noname 0.2104 51 H26 2.0855 -2.6428 -2.5831 H 1 noname 0.0535 52 H27 3.1943 -2.6160 -3.9752 H 1 noname 0.0535 53 H28 1.7408 -1.5886 -3.9752 H 1 noname 0.0535 54 H29 0.0054 -4.0969 -6.7918 H 1 noname 0.0535 55 H30 -0.9202 -2.9618 -7.8032 H 1 noname 0.0535 56 H31 0.8587 -2.9618 -7.8650 H 1 noname 0.0535 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 1 13 9 13 1 14 10 14 2 15 10 15 1 16 11 16 1 17 12 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 16 17 1 22 18 21 1 23 18 22 2 24 19 22 1 25 21 23 1 26 22 24 1 27 24 25 1 28 2 26 1 29 3 27 1 30 3 28 1 31 4 29 1 32 5 30 1 33 5 31 1 34 6 32 1 35 6 33 1 36 8 34 1 37 8 35 1 38 9 36 1 39 9 37 1 40 11 38 1 41 11 39 1 42 12 40 1 43 12 41 1 44 13 42 1 45 13 43 1 46 14 44 1 47 15 45 1 48 16 46 1 49 17 47 1 50 17 48 1 51 19 49 1 52 20 50 1 53 23 51 1 54 23 52 1 55 23 53 1 56 25 54 1 57 25 55 1 58 25 56 1 @SUBSTRUCTURE 1 noname 1