@MOLECULE 111633 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 3.3458 -7.0263 2.2357 O.2 1 noname -0.2977 2 C1 2.7586 -6.2597 3.0295 C.2 1 noname 0.0369 3 N1 2.4888 -4.9983 2.6668 N.3 1 noname -0.0783 4 C2 2.3669 -6.7388 4.3518 C.3 1 noname 0.0095 5 C3 1.8018 -4.1014 3.5956 C.3 1 noname 0.0272 6 C4 0.4608 -3.6260 2.9412 C.3 1 noname 0.0204 7 C5 2.8018 -2.9847 4.0290 C.3 1 noname -0.0348 8 N2 0.2371 -2.1954 2.9706 N.3 1 noname -0.0889 9 C6 2.2615 -1.5338 4.2189 C.3 1 noname -0.0384 10 C7 -0.2737 -1.5015 1.9093 C.2 1 noname 0.0563 11 C8 0.7174 -1.4096 4.0818 C.3 1 noname 0.0047 12 N3 0.6446 -0.8660 1.1100 N.2 1 noname -0.2404 13 C9 -1.6746 -1.3363 1.6848 C.2 1 noname 0.0228 14 C10 0.2867 -0.0222 0.1031 C.2 1 noname 0.0410 15 C11 -2.5805 -1.9415 2.4010 C.1 1 noname -0.0112 16 C12 -2.0287 -0.4505 0.6367 C.2 1 noname 0.0319 17 N4 -1.0501 0.1651 -0.0949 N.2 1 noname -0.2611 18 C13 -3.3921 -2.5070 3.0600 C.1 1 noname -0.0264 19 C14 -3.4349 -0.1955 0.3383 C.3 1 noname 0.0469 20 C15 -4.2615 -3.1165 3.7700 C.2 1 noname -0.0258 21 C16 -3.9238 0.9957 1.1647 C.3 1 noname -0.0597 22 C17 -3.8408 -4.0879 4.7225 C.2 1 noname 0.0130 23 C18 -5.6500 -2.8158 3.6005 C.2 1 noname -0.0243 24 N5 -4.8162 -4.7165 5.4630 N.2 1 noname -0.2633 25 C19 -6.6401 -3.4839 4.3830 C.2 1 noname -0.0315 26 C20 -6.1711 -4.4470 5.3221 C.2 1 noname 0.0173 27 N6 -7.0547 -5.1057 6.0843 N.3 1 noname -0.1209 28 H1 2.7886 -4.7363 1.7386 H 1 noname 0.1313 29 H2 2.3652 -7.8288 4.3576 H 1 noname 0.0324 30 H3 3.0748 -6.3726 5.0954 H 1 noname 0.0324 31 H4 1.3682 -6.3726 4.5898 H 1 noname 0.0324 32 H5 1.5299 -4.6475 4.4989 H 1 noname 0.0482 33 H6 0.5218 -3.8618 1.8787 H 1 noname 0.0451 34 H7 -0.3513 -4.0326 3.5439 H 1 noname 0.0451 35 H8 3.1442 -3.2860 5.0189 H 1 noname 0.0283 36 H9 3.5121 -2.9117 3.2054 H 1 noname 0.0283 37 H10 2.4894 -1.2639 5.2501 H 1 noname 0.0280 38 H11 2.6790 -0.9508 3.3979 H 1 noname 0.0280 39 H12 0.4880 -0.3766 3.8204 H 1 noname 0.0435 40 H13 0.2669 -1.8611 4.9657 H 1 noname 0.0435 41 H14 1.0330 0.4784 -0.5137 H 1 noname 0.1062 42 H15 -3.4706 0.0953 -0.7116 H 1 noname 0.0329 43 H16 -3.9782 -1.0772 0.6783 H 1 noname 0.0329 44 H17 -3.8291 0.7651 2.2258 H 1 noname 0.0234 45 H18 -3.3219 1.8733 0.9285 H 1 noname 0.0234 46 H19 -4.9686 1.1975 0.9285 H 1 noname 0.0234 47 H20 -2.7936 -4.3450 4.8814 H 1 noname 0.0853 48 H21 -5.9567 -2.0697 2.8673 H 1 noname 0.0637 49 H22 -7.7026 -3.2692 4.2690 H 1 noname 0.0656 50 H23 -7.9105 -4.6526 6.3716 H 1 noname 0.1257 51 H24 -6.8649 -6.0552 6.3716 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 5 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 11 1 12 10 12 2 13 10 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 3 19 16 19 1 20 16 17 1 21 18 20 1 22 19 21 1 23 20 22 2 24 20 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 25 26 1 29 26 27 1 30 3 28 1 31 4 29 1 32 4 30 1 33 4 31 1 34 5 32 1 35 6 33 1 36 6 34 1 37 7 35 1 38 7 36 1 39 9 37 1 40 9 38 1 41 11 39 1 42 11 40 1 43 14 41 1 44 19 42 1 45 19 43 1 46 21 44 1 47 21 45 1 48 21 46 1 49 22 47 1 50 23 48 1 51 25 49 1 52 27 50 1 53 27 51 1 @SUBSTRUCTURE 1 noname 1