@MOLECULE 60196365 53 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.4773 4.5728 -0.0282 Cl 1 noname -0.0845 2 O1 0.3999 -4.2289 -5.2668 O.3 1 noname -0.3707 3 O2 1.7950 -3.5759 -8.1970 O.2 1 noname -0.2894 4 N1 -1.8698 -1.7730 0.0006 N.3 1 noname -0.2897 5 N2 -1.6641 -3.7369 -2.2528 N.3 1 noname -0.2984 6 N3 1.9040 -5.6298 -7.3010 N.3 1 noname -0.0824 7 C1 -1.8525 -1.2830 -1.4501 C.3 1 noname 0.0120 8 C2 -2.2225 -3.2211 0.1811 C.3 1 noname 0.0120 9 C3 -2.1181 -2.3538 -2.5668 C.3 1 noname 0.0112 10 C4 -1.4502 -4.1169 -0.8244 C.3 1 noname 0.0112 11 C5 -0.8047 -1.2616 0.9713 C.3 1 noname 0.0603 12 C6 -0.4597 -4.0413 -3.0237 C.3 1 noname 0.0219 13 C7 -0.4748 0.2047 0.7579 C.2 1 noname -0.0413 14 C8 -1.0165 -1.6171 2.4943 C.2 1 noname -0.0454 15 C9 -0.7698 -3.9332 -4.5180 C.3 1 noname 0.0601 16 C10 0.5733 0.5757 -0.1631 C.2 1 noname -0.0405 17 C11 -1.2382 1.2582 1.4021 C.2 1 noname -0.0405 18 C12 -0.0941 -1.1901 3.4425 C.2 1 noname -0.0510 19 C13 -2.1254 -2.3572 2.8876 C.2 1 noname -0.0510 20 C14 0.8722 1.9508 -0.4296 C.2 1 noname -0.0242 21 C15 -0.9351 2.6305 1.1720 C.2 1 noname -0.0242 22 C16 -0.2806 -1.5032 4.7838 C.2 1 noname -0.0589 23 C17 -2.3119 -2.6703 4.2289 C.2 1 noname -0.0589 24 C18 0.1163 2.9494 0.2551 C.2 1 noname -0.0122 25 C19 -1.3895 -2.2433 5.1771 C.2 1 noname -0.0612 26 C20 0.1121 -4.1285 -6.6537 C.3 1 noname 0.1200 27 C21 1.3148 -4.4325 -7.4235 C.2 1 noname 0.0455 28 H1 -3.2947 -3.3546 0.0375 H 1 noname 0.0444 29 H2 -1.9834 -3.5413 1.1952 H 1 noname 0.0444 30 H3 -2.5557 -0.4579 -1.5633 H 1 noname 0.0444 31 H4 -0.8672 -0.8390 -1.5925 H 1 noname 0.0444 32 H5 -1.7376 -5.1582 -0.6785 H 1 noname 0.0443 33 H6 -0.3842 -3.9997 -0.6294 H 1 noname 0.0443 34 H7 -3.1800 -2.3670 -2.8124 H 1 noname 0.0443 35 H8 -1.6130 -2.0135 -3.4707 H 1 noname 0.0443 36 H9 0.0855 -1.8537 0.7353 H 1 noname 0.0569 37 H10 -0.1274 -5.0537 -2.7939 H 1 noname 0.0454 38 H11 0.3268 -3.3329 -2.7637 H 1 noname 0.0454 39 H12 -1.5564 -4.6416 -4.7780 H 1 noname 0.0580 40 H13 -1.1021 -2.9209 -4.7478 H 1 noname 0.0580 41 H14 1.1101 -0.1540 -0.6319 H 1 noname 0.0626 42 H15 -2.0038 1.0115 2.0294 H 1 noname 0.0626 43 H16 0.7197 -0.6470 3.1539 H 1 noname 0.0626 44 H17 -2.8023 -2.6705 2.1918 H 1 noname 0.0626 45 H18 1.6049 2.2094 -1.0904 H 1 noname 0.0638 46 H19 -1.4545 3.3677 1.6488 H 1 noname 0.0638 47 H20 0.3963 -1.1899 5.4796 H 1 noname 0.0622 48 H21 -3.1257 -3.2133 4.5175 H 1 noname 0.0622 49 H22 -1.5264 -2.4730 6.1614 H 1 noname 0.0622 50 H23 -0.6744 -4.8369 -6.9137 H 1 noname 0.0664 51 H24 -0.2202 -3.1162 -6.8835 H 1 noname 0.0664 52 H25 1.5315 -6.2945 -6.7008 H 1 noname 0.1272 53 H26 2.7031 -5.8317 -7.8124 H 1 noname 0.1272 @BOND 1 1 24 1 2 2 15 1 3 2 26 1 4 3 27 2 5 4 7 1 6 4 8 1 7 4 11 1 8 5 9 1 9 5 10 1 10 5 12 1 11 6 27 1 12 6 52 1 13 6 53 1 14 7 9 1 15 7 30 1 16 7 31 1 17 8 10 1 18 8 28 1 19 8 29 1 20 9 34 1 21 9 35 1 22 10 32 1 23 10 33 1 24 11 13 1 25 11 14 1 26 11 36 1 27 12 15 1 28 12 37 1 29 12 38 1 30 13 16 2 31 13 17 1 32 14 18 2 33 14 19 1 34 15 39 1 35 15 40 1 36 16 20 1 37 16 41 1 38 17 21 2 39 17 42 1 40 18 22 1 41 18 43 1 42 19 23 2 43 19 44 1 44 20 24 2 45 20 45 1 46 21 24 1 47 21 46 1 48 22 25 2 49 22 47 1 50 23 25 1 51 23 48 1 52 25 49 1 53 26 27 1 54 26 50 1 55 26 51 1 @SUBSTRUCTURE 1 noname 1