@MOLECULE 100553 53 57 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.5160 -0.2990 -2.4644 Cl 1 noname -0.0804 2 C1 1.8710 -0.0194 -2.2332 C.2 1 noname 0.0069 3 C2 1.2527 -0.6406 -1.1234 C.2 1 noname -0.0049 4 C3 1.1715 0.7931 -3.1555 C.2 1 noname -0.0179 5 C4 -0.1614 -0.4923 -0.8954 C.2 1 noname 0.0096 6 C5 -0.2063 1.0047 -2.9739 C.2 1 noname -0.0064 7 N1 -0.8337 -1.1319 0.1709 N.3 1 noname 0.0881 8 C6 -0.8493 0.3637 -1.8572 C.2 1 noname -0.0048 9 C7 -2.2435 -0.9408 0.2746 C.2 1 noname 0.0787 10 C8 -0.0977 -2.0324 1.0406 C.2 1 noname -0.0422 11 C9 -2.2265 0.6102 -1.6965 C.2 1 noname 0.0823 12 C10 -2.9193 -0.0181 -0.6323 C.2 1 noname 0.0839 13 C11 -3.0952 -1.7066 1.1949 C.2 1 noname 0.1065 14 C12 0.0550 -1.7821 2.4672 C.2 1 noname -0.0489 15 C13 0.4728 -3.2697 0.5151 C.2 1 noname -0.0489 16 O1 -2.8238 1.3982 -2.5010 O.2 1 noname -0.2952 17 C14 -4.3748 0.3254 -0.5900 C.3 1 noname 0.0328 18 O2 -4.2578 -2.0370 0.8359 O.2 1 noname -0.2557 19 O3 -2.7890 -2.0486 2.4876 O.3 1 noname -0.2082 20 C15 0.6641 -2.7329 3.3479 C.2 1 noname -0.0594 21 C16 1.1528 -4.2059 1.3704 C.2 1 noname -0.0594 22 N2 -4.6555 1.2593 0.4345 N.3 1 noname -0.0745 23 C17 -2.9862 -3.3345 3.1220 C.3 1 noname 0.0457 24 C18 1.2126 -3.9224 2.7797 C.2 1 noname -0.0622 25 C19 -5.8798 1.6865 0.8657 C.2 1 noname 0.0145 26 O4 -6.9121 1.1266 0.4145 O.2 1 noname -0.2958 27 C20 -5.9964 2.7827 1.7828 C.2 1 noname 0.0045 28 C21 -7.2969 3.2584 2.1573 C.2 1 noname 0.0289 29 C22 -4.8274 3.4400 2.3022 C.2 1 noname -0.0065 30 C23 -7.3995 4.3677 3.0291 C.2 1 noname 0.0427 31 C24 -4.8792 4.5568 3.1789 C.2 1 noname 0.0008 32 N3 -8.5823 4.9056 3.4539 N.2 1 noname -0.1992 33 C25 -6.1972 4.9607 3.4972 C.2 1 noname 0.0534 34 C26 -8.5417 5.9665 4.3017 C.2 1 noname 0.0776 35 S1 -6.8097 6.2456 4.5262 S.3 1 noname -0.1673 36 H1 1.8657 -1.2332 -0.4443 H 1 noname 0.0644 37 H2 1.6892 1.2517 -3.9981 H 1 noname 0.0638 38 H3 -0.7536 1.6399 -3.6704 H 1 noname 0.0631 39 H4 -0.3014 -0.8442 2.8934 H 1 noname 0.0629 40 H5 0.3885 -3.5012 -0.5467 H 1 noname 0.0629 41 H6 -4.6153 0.8381 -1.5214 H 1 noname 0.0485 42 H7 -4.9147 -0.5796 -0.3111 H 1 noname 0.0485 43 H8 0.7090 -2.5559 4.4225 H 1 noname 0.0622 44 H9 1.6108 -5.1065 0.9613 H 1 noname 0.0622 45 H10 -3.8772 1.6774 0.9240 H 1 noname 0.1317 46 H11 -2.9674 -3.2120 4.2050 H 1 noname 0.0536 47 H12 -3.9496 -3.7450 2.8194 H 1 noname 0.0536 48 H13 -2.1902 -4.0148 2.8194 H 1 noname 0.0536 49 H14 1.6938 -4.6391 3.4452 H 1 noname 0.0622 50 H15 -8.2014 2.7799 1.7819 H 1 noname 0.0653 51 H16 -3.8435 3.0697 2.0143 H 1 noname 0.0631 52 H17 -3.9925 5.0559 3.5698 H 1 noname 0.0638 53 H18 -9.4800 6.4003 4.6474 H 1 noname 0.0959 @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 1 35 30 33 2 36 31 33 1 37 32 34 2 38 33 35 1 39 34 35 1 40 3 36 1 41 4 37 1 42 6 38 1 43 14 39 1 44 15 40 1 45 17 41 1 46 17 42 1 47 20 43 1 48 21 44 1 49 22 45 1 50 23 46 1 51 23 47 1 52 23 48 1 53 24 49 1 54 28 50 1 55 29 51 1 56 31 52 1 57 34 53 1 @SUBSTRUCTURE 1 noname 1