@MOLECULE DB04118 62 67 1 SMALL USER_CHARGES @ATOM 1 O1 2.4484 -1.1827 0.7728 O.2 1 noname -0.2651 2 C1 1.6884 -0.4022 0.1599 C.2 1 noname 0.1225 3 N1 0.4045 0.0287 0.4971 N.3 1 noname 0.0991 4 C2 1.9179 0.3392 -1.1655 C.3 1 noname 0.2711 5 C3 -0.0536 0.9370 -0.3591 C.2 1 noname 0.0186 6 C4 -0.3260 -0.6680 1.3646 C.2 1 noname -0.0395 7 O2 3.1056 1.1057 -1.0414 O.3 1 noname -0.2136 8 N2 0.7767 1.1254 -1.3201 N.2 1 noname -0.2179 9 C5 2.0959 -0.6572 -2.3279 C.3 1 noname 0.0343 10 C6 -1.4297 1.4177 -0.2422 C.3 1 noname 0.0689 11 C7 -1.6682 -0.5230 1.2823 C.2 1 noname -0.0971 12 O3 2.9707 1.9644 -0.0613 O.3 1 noname -0.2334 13 C8 2.3117 0.0783 -3.5706 C.2 1 noname -0.0474 14 N3 -2.1909 0.3609 0.4039 N.3 1 noname -0.1444 15 C9 -1.4587 2.6739 0.6307 C.3 1 noname 0.0189 16 C10 -2.4866 -1.2619 2.0784 C.2 1 noname -0.0473 17 C11 1.4283 -0.0769 -4.6324 C.2 1 noname -0.0413 18 C12 3.4006 0.9337 -3.6918 C.2 1 noname -0.0505 19 C13 -2.8326 3.1538 0.7474 C.2 1 noname -0.0563 20 C14 -3.8653 -1.1093 1.9902 C.2 1 noname -0.0353 21 C15 -1.9442 -2.1699 2.9804 C.2 1 noname -0.0353 22 C16 1.6337 0.6233 -5.8155 C.2 1 noname -0.0392 23 C17 3.6061 1.6339 -4.8748 C.2 1 noname -0.0457 24 C18 -3.4333 3.2445 1.9976 C.2 1 noname -0.0625 25 C19 -3.5400 3.5200 -0.3918 C.2 1 noname -0.0625 26 C20 -4.7017 -1.8646 2.8039 C.2 1 noname -0.0265 27 C21 -2.7805 -2.9251 3.7941 C.2 1 noname -0.0265 28 C22 2.7226 1.4787 -5.9367 C.2 1 noname -0.0403 29 C23 0.7503 0.4681 -6.8773 C.2 1 noname -0.0474 30 C24 -4.7414 3.7014 2.1087 C.2 1 noname -0.0626 31 C25 -4.8480 3.9769 -0.2807 C.2 1 noname -0.0626 32 C26 -4.1593 -2.7725 3.7059 C.2 1 noname -0.0012 33 C27 2.9281 2.1789 -7.1197 C.2 1 noname -0.0476 34 C28 0.9557 1.1684 -8.0604 C.2 1 noname -0.0569 35 C29 -5.4487 4.0676 0.9696 C.2 1 noname -0.0674 36 O4 -4.9716 -3.5060 4.4962 O.3 1 noname -0.2858 37 C30 2.0446 2.0238 -8.1815 C.2 1 noname -0.0570 38 H1 0.1472 -1.3193 2.0994 H 1 noname 0.0778 39 H2 3.0153 -1.2147 -2.1488 H 1 noname 0.0372 40 H3 1.1528 -1.1883 -2.4567 H 1 noname 0.0372 41 H4 -1.8428 1.6160 -1.2312 H 1 noname 0.0550 42 H5 2.8568 1.4906 0.7658 H 1 noname 0.2548 43 H6 -3.1761 0.2282 0.2257 H 1 noname 0.1289 44 H7 -1.1564 2.3828 1.6367 H 1 noname 0.0336 45 H8 -0.9123 3.4549 0.1019 H 1 noname 0.0336 46 H9 0.5744 -0.7477 -4.5374 H 1 noname 0.0632 47 H10 4.0934 1.0554 -2.8591 H 1 noname 0.0625 48 H11 -4.2907 -0.3973 1.2828 H 1 noname 0.0630 49 H12 -0.8630 -2.2896 3.0496 H 1 noname 0.0630 50 H13 4.4600 2.3047 -4.9698 H 1 noname 0.0629 51 H14 -2.8786 2.9573 2.8909 H 1 noname 0.0625 52 H15 -3.0690 3.4489 -1.3721 H 1 noname 0.0625 53 H16 -5.7829 -1.7449 2.7347 H 1 noname 0.0650 54 H17 -2.3552 -3.6371 4.5015 H 1 noname 0.0650 55 H18 -0.1036 -0.2026 -6.7823 H 1 noname 0.0629 56 H19 -5.2124 3.7725 3.0891 H 1 noname 0.0622 57 H20 -5.4028 4.2640 -1.1739 H 1 noname 0.0622 58 H21 3.7820 2.8497 -7.2147 H 1 noname 0.0629 59 H22 0.2629 1.0467 -8.8930 H 1 noname 0.0622 60 H23 -6.4745 4.4258 1.0567 H 1 noname 0.0622 61 H24 -4.7709 -3.3248 5.4173 H 1 noname 0.2181 62 H25 2.2057 2.5728 -9.1093 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 8 2 11 6 11 2 12 7 12 1 13 9 13 1 14 10 14 1 15 10 15 1 16 11 16 1 17 11 14 1 18 13 17 2 19 13 18 1 20 15 19 1 21 16 20 2 22 16 21 1 23 17 22 1 24 18 23 2 25 19 24 2 26 19 25 1 27 20 26 1 28 21 27 2 29 22 28 1 30 22 29 2 31 23 28 1 32 24 30 1 33 25 31 2 34 26 32 2 35 27 32 1 36 28 33 2 37 29 34 1 38 30 35 2 39 31 35 1 40 32 36 1 41 33 37 1 42 34 37 2 43 6 38 1 44 9 39 1 45 9 40 1 46 10 41 1 47 12 42 1 48 14 43 1 49 15 44 1 50 15 45 1 51 17 46 1 52 18 47 1 53 20 48 1 54 21 49 1 55 23 50 1 56 24 51 1 57 25 52 1 58 26 53 1 59 27 54 1 60 29 55 1 61 30 56 1 62 31 57 1 63 33 58 1 64 34 59 1 65 35 60 1 66 36 61 1 67 37 62 1 @SUBSTRUCTURE 1 noname 1