@MOLECULE 100573 57 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.5098 -0.5237 -2.3586 Cl 1 noname -0.0804 2 C1 1.8831 -0.1436 -2.1470 C.2 1 noname 0.0069 3 C2 1.2191 -0.7355 -1.0396 C.2 1 noname -0.0049 4 C3 1.2290 0.6915 -3.0801 C.2 1 noname -0.0179 5 C4 -0.1870 -0.5483 -0.8332 C.2 1 noname 0.0096 6 C5 -0.1422 0.9526 -2.9142 C.2 1 noname -0.0064 7 N1 -0.8889 -1.1926 0.2046 N.3 1 noname 0.0881 8 C6 -0.8235 0.3302 -1.7991 C.2 1 noname -0.0048 9 C7 -2.2625 -0.9316 0.3432 C.2 1 noname 0.0787 10 C8 -0.2179 -2.1170 1.0641 C.2 1 noname -0.0422 11 C9 -2.1961 0.5749 -1.6271 C.2 1 noname 0.0823 12 C10 -2.9213 -0.0519 -0.5874 C.2 1 noname 0.0839 13 C11 -3.0692 -1.5280 1.4157 C.2 1 noname 0.1065 14 C12 0.1150 -1.7701 2.4397 C.2 1 noname -0.0489 15 C13 0.2735 -3.3797 0.5527 C.2 1 noname -0.0489 16 O1 -2.7741 1.3923 -2.3874 O.2 1 noname -0.2952 17 C14 -4.3787 0.2540 -0.4894 C.3 1 noname 0.0328 18 O2 -4.2117 -1.9833 1.1659 O.2 1 noname -0.2557 19 O3 -2.6686 -1.5822 2.7191 O.3 1 noname -0.2082 20 C15 0.8085 -2.6801 3.2976 C.2 1 noname -0.0594 21 C16 1.0754 -4.2374 1.3826 C.2 1 noname -0.0594 22 N2 -4.6151 1.3267 0.4126 N.3 1 noname -0.0745 23 C17 -3.3080 -2.1757 3.8707 C.3 1 noname 0.0457 24 C18 1.3011 -3.9042 2.7528 C.2 1 noname -0.0622 25 C19 -5.8369 1.8181 0.8086 C.2 1 noname 0.0164 26 O4 -6.8761 1.2580 0.3625 O.2 1 noname -0.2957 27 C20 -5.9446 2.9464 1.7041 C.2 1 noname 0.0120 28 C21 -7.2466 3.4518 2.0615 C.2 1 noname -0.0002 29 C22 -4.7577 3.5800 2.2208 C.2 1 noname -0.0002 30 C23 -7.3654 4.5853 2.9136 C.2 1 noname 0.0089 31 C24 -4.8699 4.7170 3.0758 C.2 1 noname 0.0089 32 C25 -6.1773 5.2156 3.4172 C.2 1 noname 0.0113 33 C26 -6.3257 6.3498 4.2792 C.2 1 noname 0.0895 34 O5 -5.3471 6.9621 4.7732 O.2 1 noname -0.2583 35 O6 -7.5464 6.8468 4.6330 O.3 1 noname -0.2098 36 C27 -7.6322 7.9746 5.4915 C.3 1 noname 0.0457 37 H1 1.7955 -1.3405 -0.3397 H 1 noname 0.0644 38 H2 1.7747 1.1284 -3.9164 H 1 noname 0.0638 39 H3 -0.6541 1.6082 -3.6187 H 1 noname 0.0631 40 H4 -0.1646 -0.7959 2.8409 H 1 noname 0.0629 41 H5 0.0376 -3.6872 -0.4661 H 1 noname 0.0629 42 H6 -4.7003 0.6166 -1.4657 H 1 noname 0.0485 43 H7 -4.8632 -0.6149 -0.0441 H 1 noname 0.0485 44 H8 0.9593 -2.4441 4.3510 H 1 noname 0.0622 45 H9 1.5149 -5.1458 0.9706 H 1 noname 0.0622 46 H10 -3.8195 1.7959 0.8213 H 1 noname 0.1317 47 H11 -3.2639 -3.2619 3.7912 H 1 noname 0.0536 48 H12 -2.7932 -1.8565 4.7769 H 1 noname 0.0536 49 H13 -4.3494 -1.8565 3.9129 H 1 noname 0.0536 50 H14 1.8561 -4.5924 3.3904 H 1 noname 0.0622 51 H15 -8.1497 2.9723 1.6839 H 1 noname 0.0630 52 H16 -3.7700 3.1972 1.9637 H 1 noname 0.0630 53 H17 -8.3525 4.9654 3.1769 H 1 noname 0.0631 54 H18 -3.9708 5.1971 3.4622 H 1 noname 0.0631 55 H19 -7.6071 7.6437 6.5297 H 1 noname 0.0536 56 H20 -6.7903 8.6404 5.3018 H 1 noname 0.0536 57 H21 -8.5651 8.5054 5.3018 H 1 noname 0.0536 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 2 15 10 15 1 16 11 16 2 17 11 12 1 18 12 17 1 19 13 18 2 20 13 19 1 21 14 20 1 22 15 21 2 23 17 22 1 24 19 23 1 25 20 24 2 26 21 24 1 27 22 25 1 28 25 26 2 29 25 27 1 30 27 28 2 31 27 29 1 32 28 30 1 33 29 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 33 34 2 38 33 35 1 39 35 36 1 40 3 37 1 41 4 38 1 42 6 39 1 43 14 40 1 44 15 41 1 45 17 42 1 46 17 43 1 47 20 44 1 48 21 45 1 49 22 46 1 50 23 47 1 51 23 48 1 52 23 49 1 53 24 50 1 54 28 51 1 55 29 52 1 56 30 53 1 57 31 54 1 58 36 55 1 59 36 56 1 60 36 57 1 @SUBSTRUCTURE 1 noname 1