@MOLECULE DB02424 80 81 1 SMALL USER_CHARGES @ATOM 1 O1 3.2958 -2.9832 0.7812 O.2 1 noname -0.2831 2 C1 3.1590 -2.0408 1.5910 C.2 1 noname 0.1214 3 C2 2.3588 -2.0239 2.8079 C.2 1 noname 0.1005 4 C3 3.7704 -0.7055 1.5248 C.2 1 noname 0.1034 5 N1 1.1654 -2.4639 2.6918 N.2 1 noname -0.1807 6 C4 2.8802 -1.4864 3.9407 C.2 1 noname 0.1027 7 C5 4.3624 -0.1721 2.6242 C.2 1 noname 0.0644 8 C6 3.6301 0.0806 0.3184 C.3 1 noname -0.0185 9 C7 0.0996 -1.9678 3.2112 C.2 1 noname 0.0197 10 C8 4.1897 -0.7952 3.9579 C.2 1 noname 0.1134 11 O2 5.1012 0.9151 2.5036 O.3 1 noname -0.2587 12 C9 2.1462 0.2249 -0.1653 C.3 1 noname -0.0374 13 O3 0.1349 -0.8720 3.9463 O.3 1 noname -0.2597 14 C10 -1.0364 -2.6078 2.9746 C.2 1 noname 0.0149 15 O4 4.9944 -0.7465 4.9132 O.2 1 noname -0.2838 16 C11 6.4480 0.5461 2.2460 C.3 1 noname 0.0425 17 C12 1.0982 0.7756 0.8214 C.3 1 noname -0.0213 18 C13 1.6618 -1.1118 -0.7305 C.3 1 noname -0.0621 19 C14 -1.9825 -2.4549 3.8897 C.2 1 noname -0.0319 20 C15 -1.2287 -3.4111 1.8073 C.3 1 noname -0.0356 21 C16 -0.3433 0.3657 0.4963 C.3 1 noname 0.0839 22 C17 -3.1939 -3.0314 3.8989 C.2 1 noname -0.0539 23 O5 -0.7518 0.9898 -0.7120 O.3 1 noname -0.3786 24 C18 -1.1363 0.9497 1.6644 C.3 1 noname 0.0862 25 C19 -4.1921 -2.5757 4.6714 C.2 1 noname -0.0558 26 C20 -0.6828 2.4003 -0.5631 C.3 1 noname 0.0361 27 O6 -0.5508 0.5330 2.8892 O.3 1 noname -0.3897 28 C21 -2.6209 0.6257 1.6766 C.3 1 noname 0.0029 29 C22 -4.1249 -1.3792 5.4983 C.3 1 noname 0.1063 30 C23 -3.1509 0.7978 3.0085 C.2 1 noname -0.0659 31 C24 -2.8307 -0.8216 1.2272 C.3 1 noname -0.0564 32 O7 -4.6753 -1.5773 6.7925 O.3 1 noname -0.3741 33 C25 -4.7111 -0.1578 4.7524 C.3 1 noname 0.1184 34 C26 -4.0889 -0.0388 3.4352 C.2 1 noname -0.0562 35 C27 -3.9602 -2.6077 7.4583 C.3 1 noname 0.0365 36 O8 -4.6646 1.0460 5.5284 O.3 1 noname -0.2103 37 C28 -4.5636 -0.9663 2.4557 C.3 1 noname -0.0412 38 C29 -5.1797 2.0403 4.8295 C.2 1 noname 0.0275 39 O9 -6.4712 2.3020 4.9071 O.3 1 noname -0.2281 40 N2 -4.4298 2.7478 4.0794 N.2 1 noname -0.1946 41 H1 2.2552 -1.6084 4.8254 H 1 noname 0.0688 42 H2 3.9789 1.0739 0.6007 H 1 noname 0.0321 43 H3 4.1660 -0.4901 -0.4400 H 1 noname 0.0321 44 H4 2.1871 1.0056 -0.9248 H 1 noname 0.0304 45 H5 0.1273 -1.1101 4.8763 H 1 noname 0.2199 46 H6 6.9724 0.4024 3.1907 H 1 noname 0.0535 47 H7 6.4675 -0.3820 1.6747 H 1 noname 0.0535 48 H8 6.9378 1.3347 1.6747 H 1 noname 0.0535 49 H9 1.3249 0.3172 1.7840 H 1 noname 0.0297 50 H10 1.1277 1.8598 0.7137 H 1 noname 0.0297 51 H11 1.4174 -1.7861 0.0902 H 1 noname 0.0233 52 H12 0.7747 -0.9475 -1.3422 H 1 noname 0.0233 53 H13 2.4481 -1.5540 -1.3422 H 1 noname 0.0233 54 H14 -1.7402 -1.7885 4.7174 H 1 noname 0.0626 55 H15 -1.1837 -4.4654 2.0804 H 1 noname 0.0281 56 H16 -2.2027 -3.1902 1.3706 H 1 noname 0.0281 57 H17 -0.4464 -3.1902 1.0812 H 1 noname 0.0281 58 H18 -0.5009 -0.6965 0.3093 H 1 noname 0.0630 59 H19 -3.3725 -3.8960 3.2596 H 1 noname 0.0620 60 H20 -1.0492 2.0347 1.6080 H 1 noname 0.0633 61 H21 -5.0862 -3.1975 4.6257 H 1 noname 0.0604 62 H22 -0.6705 2.6535 0.4970 H 1 noname 0.0529 63 H23 0.2263 2.7716 -1.0360 H 1 noname 0.0529 64 H24 -1.5515 2.8584 -1.0360 H 1 noname 0.0529 65 H25 -0.5334 -0.4261 2.9256 H 1 noname 0.2105 66 H26 -3.1660 1.3222 1.0395 H 1 noname 0.0370 67 H27 -3.0732 -1.2280 5.7416 H 1 noname 0.0679 68 H28 -2.8367 1.5745 3.7057 H 1 noname 0.0580 69 H29 -2.9239 -1.4641 2.1028 H 1 noname 0.0237 70 H30 -3.7397 -0.8883 0.6293 H 1 noname 0.0237 71 H31 -1.9781 -1.1437 0.6293 H 1 noname 0.0237 72 H32 -5.7835 -0.2443 4.5774 H 1 noname 0.0689 73 H33 -4.0520 -2.4754 8.5364 H 1 noname 0.0529 74 H34 -4.3710 -3.5767 7.1749 H 1 noname 0.0529 75 H35 -2.9087 -2.5619 7.1749 H 1 noname 0.0529 76 H36 -5.0049 -1.8285 2.9556 H 1 noname 0.0277 77 H37 -5.3161 -0.4831 1.8325 H 1 noname 0.0277 78 H38 -3.7316 -1.2941 1.8325 H 1 noname 0.0277 79 H39 -6.7321 2.3549 5.8294 H 1 noname 0.2220 80 H40 -3.8243 3.3191 4.6514 H 1 noname 0.1920 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 2 7 4 8 1 8 5 9 2 9 6 10 1 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 1 14 9 14 1 15 10 15 2 16 11 16 1 17 12 17 1 18 12 18 1 19 14 19 2 20 14 20 1 21 17 21 1 22 19 22 1 23 21 23 1 24 21 24 1 25 22 25 2 26 23 26 1 27 24 27 1 28 24 28 1 29 25 29 1 30 28 30 1 31 28 31 1 32 29 32 1 33 29 33 1 34 30 34 2 35 32 35 1 36 33 36 1 37 33 34 1 38 34 37 1 39 36 38 1 40 38 39 1 41 38 40 2 42 6 41 1 43 8 42 1 44 8 43 1 45 12 44 1 46 13 45 1 47 16 46 1 48 16 47 1 49 16 48 1 50 17 49 1 51 17 50 1 52 18 51 1 53 18 52 1 54 18 53 1 55 19 54 1 56 20 55 1 57 20 56 1 58 20 57 1 59 21 58 1 60 22 59 1 61 24 60 1 62 25 61 1 63 26 62 1 64 26 63 1 65 26 64 1 66 27 65 1 67 28 66 1 68 29 67 1 69 30 68 1 70 31 69 1 71 31 70 1 72 31 71 1 73 33 72 1 74 35 73 1 75 35 74 1 76 35 75 1 77 37 76 1 78 37 77 1 79 37 78 1 80 39 79 1 81 40 80 1 @SUBSTRUCTURE 1 noname 1