@MOLECULE DB07165 55 58 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.4299 -0.6051 5.6190 Cl 1 noname -0.0834 2 C1 -0.6248 -0.5414 4.1378 C.2 1 noname -0.0053 3 C2 -1.2673 0.0537 3.0122 C.2 1 noname -0.0045 4 C3 0.6938 -1.0850 4.0267 C.2 1 noname -0.0161 5 C4 -0.5646 0.0941 1.7611 C.2 1 noname 0.0002 6 C5 1.4193 -1.0701 2.8023 C.2 1 noname -0.0127 7 C6 0.7410 -0.4755 1.6977 C.2 1 noname 0.0188 8 C7 -1.0323 0.6519 0.5284 C.2 1 noname 0.0000 9 S1 1.2438 -0.2753 0.0295 S.3 1 noname -0.2134 10 C8 -0.1877 0.5461 -0.5936 C.2 1 noname 0.0253 11 C9 -2.3189 1.3415 0.3322 C.3 1 noname 0.0293 12 N1 -2.2008 2.7011 0.8533 N.3 1 noname -0.0726 13 C10 -3.5049 3.3553 0.8262 C.2 1 noname 0.0457 14 O1 -4.6417 2.8391 0.7658 O.2 1 noname -0.2916 15 C11 -3.1246 4.8294 0.8904 C.3 1 noname 0.0765 16 N2 -4.1687 5.8141 1.2143 N.3 1 noname -0.2455 17 C12 -3.4915 6.9693 1.8691 C.3 1 noname 0.1618 18 C13 -5.1648 6.2083 0.1424 C.3 1 noname 0.1076 19 O2 -2.6500 7.7463 1.0244 O.3 1 noname -0.3713 20 C14 -4.5064 7.9110 2.3233 C.2 1 noname -0.0525 21 Cl2 -4.4676 6.8429 -1.3529 Cl 1 noname -0.1035 22 C15 -6.1835 7.2533 0.6953 C.3 1 noname 0.0703 23 N3 -5.6739 8.0081 1.7675 N.2 1 noname -0.2516 24 N4 -4.2147 8.6681 3.3507 N.3 1 noname -0.1188 25 C16 -4.5716 8.0662 4.5595 C.3 1 noname 0.0068 26 C17 -4.3176 8.7018 5.9334 C.3 1 noname 0.0463 27 C18 -4.7709 7.8506 7.0848 C.2 1 noname 0.0000 28 N5 -4.5705 8.4275 8.3180 N.2 1 noname -0.2604 29 C19 -5.3686 6.5488 7.0405 C.2 1 noname -0.0320 30 C20 -4.8938 7.8676 9.5330 C.2 1 noname -0.0059 31 C21 -5.7212 5.9259 8.2565 C.2 1 noname -0.0443 32 C22 -5.4875 6.5779 9.5071 C.2 1 noname -0.0366 33 H1 -2.2713 0.4677 3.1058 H 1 noname 0.0645 34 H2 1.1624 -1.5263 4.9063 H 1 noname 0.0638 35 H3 2.4237 -1.4847 2.7165 H 1 noname 0.0638 36 H4 -0.5116 0.9410 -1.5565 H 1 noname 0.0743 37 H5 -2.4760 1.4279 -0.7429 H 1 noname 0.0483 38 H6 -3.0553 0.8289 0.9512 H 1 noname 0.0483 39 H7 -1.3456 3.1254 1.1830 H 1 noname 0.1314 40 H8 -2.4179 4.9127 1.7160 H 1 noname 0.0528 41 H9 -2.8155 5.0952 -0.1205 H 1 noname 0.0528 42 H10 -2.8567 6.5487 2.6491 H 1 noname 0.0859 43 H11 -5.6694 5.2470 0.0455 H 1 noname 0.0662 44 H12 -2.0661 8.2855 1.5629 H 1 noname 0.2127 45 H13 -6.3626 7.9921 -0.0858 H 1 noname 0.0544 46 H14 -7.0201 6.7072 1.1312 H 1 noname 0.0544 47 H15 -3.7827 9.5731 3.2300 H 1 noname 0.1294 48 H16 -5.6548 8.0026 4.4557 H 1 noname 0.0436 49 H17 -3.9675 7.1592 4.5339 H 1 noname 0.0436 50 H18 -3.2355 8.7803 6.0386 H 1 noname 0.0345 51 H19 -4.9357 9.5987 5.9742 H 1 noname 0.0345 52 H20 -5.5526 6.0393 6.0947 H 1 noname 0.0641 53 H21 -4.6926 8.4106 10.4564 H 1 noname 0.0839 54 H22 -6.1764 4.9359 8.2295 H 1 noname 0.0623 55 H23 -5.7624 6.0909 10.4427 H 1 noname 0.0638 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 7 9 1 10 8 10 2 11 8 11 1 12 9 10 1 13 11 12 1 14 12 13 1 15 13 14 2 16 13 15 1 17 15 16 1 18 16 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 1 23 18 22 1 24 20 23 2 25 20 24 1 26 22 23 1 27 24 25 1 28 25 26 1 29 26 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 3 33 1 37 4 34 1 38 6 35 1 39 10 36 1 40 11 37 1 41 11 38 1 42 12 39 1 43 15 40 1 44 15 41 1 45 17 42 1 46 18 43 1 47 19 44 1 48 22 45 1 49 22 46 1 50 24 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 29 52 1 56 30 53 1 57 31 54 1 58 32 55 1 @SUBSTRUCTURE 1 noname 1