@MOLECULE 100651 60 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.5161 -0.4259 -2.6359 Cl 1 noname -0.0804 2 C1 1.9071 -0.1214 -2.2307 C.2 1 noname 0.0069 3 C2 1.2987 -0.7723 -1.1182 C.2 1 noname -0.0049 4 C3 1.2127 0.7434 -3.1046 C.2 1 noname -0.0179 5 C4 -0.1149 -0.5880 -0.8779 C.2 1 noname 0.0096 6 C5 -0.1619 0.9445 -2.9201 C.2 1 noname -0.0064 7 N1 -0.7945 -1.1853 0.2055 N.3 1 noname 0.0881 8 C6 -0.8085 0.2716 -1.8178 C.2 1 noname -0.0048 9 C7 -2.1482 -0.9265 0.4258 C.2 1 noname 0.0788 10 C8 -0.1282 -2.0764 1.0589 C.2 1 noname -0.0422 11 C9 -2.1942 0.4999 -1.6201 C.2 1 noname 0.0824 12 C10 -2.8268 -0.0578 -0.4825 C.2 1 noname 0.0840 13 C11 -2.8999 -1.4673 1.5584 C.2 1 noname 0.1065 14 C12 0.3916 -1.6309 2.3362 C.2 1 noname -0.0489 15 C13 0.1058 -3.4336 0.6168 C.2 1 noname -0.0489 16 O1 -2.8182 1.2778 -2.3953 O.2 1 noname -0.2952 17 C14 -4.1402 0.5830 -0.1121 C.3 1 noname 0.0356 18 O2 -4.0277 -1.9904 1.3109 O.2 1 noname -0.2557 19 O3 -2.4716 -1.4053 2.8716 O.3 1 noname -0.2082 20 C15 1.2073 -2.5003 3.1148 C.2 1 noname -0.0594 21 C16 0.9242 -4.3106 1.3815 C.2 1 noname -0.0594 22 N2 -4.1205 1.6974 0.8339 N.3 1 noname -0.0666 23 C17 -3.1977 -1.8710 4.0398 C.3 1 noname 0.0457 24 C18 1.4682 -3.8017 2.6035 C.2 1 noname -0.0622 25 C19 -5.3415 2.2759 1.3017 C.2 1 noname 0.0199 26 C20 -2.8121 2.1868 1.2328 C.3 1 noname -0.0050 27 O4 -6.3977 1.7052 0.9023 O.2 1 noname -0.2945 28 C21 -5.5465 3.4418 2.1883 C.2 1 noname 0.0208 29 C22 -6.8732 3.8838 2.5802 C.2 1 noname 0.0050 30 C23 -4.4257 4.1810 2.7107 C.2 1 noname 0.0050 31 C24 -7.0603 5.0019 3.4669 C.2 1 noname 0.0265 32 C25 -4.5670 5.2773 3.5793 C.2 1 noname 0.0265 33 C26 -5.8841 5.6757 3.9510 C.2 1 noname 0.0268 34 S1 -5.8357 7.0860 5.0543 S 1 noname -0.0293 35 O5 -7.2931 7.7044 5.3557 O.2 1 noname -0.1965 36 O6 -5.0085 8.2559 4.3092 O.2 1 noname -0.1965 37 C27 -4.9723 6.6959 6.6601 C.3 1 noname 0.0505 38 H1 1.9033 -1.3995 -0.4632 H 1 noname 0.0644 39 H2 1.7340 1.2519 -3.9156 H 1 noname 0.0638 40 H3 -0.7047 1.5963 -3.6046 H 1 noname 0.0631 41 H4 0.1672 -0.6336 2.7145 H 1 noname 0.0629 42 H5 -0.3415 -3.8012 -0.3068 H 1 noname 0.0629 43 H6 -4.5219 1.0209 -1.0344 H 1 noname 0.0487 44 H7 -4.7098 -0.1929 0.3993 H 1 noname 0.0487 45 H8 1.6190 -2.1798 4.0718 H 1 noname 0.0622 46 H9 1.1256 -5.3278 1.0458 H 1 noname 0.0622 47 H10 -3.2054 -2.9609 4.0522 H 1 noname 0.0536 48 H11 -2.7105 -1.5008 4.9419 H 1 noname 0.0536 49 H12 -4.2222 -1.5008 4.0023 H 1 noname 0.0536 50 H13 2.1256 -4.4490 3.1839 H 1 noname 0.0622 51 H14 -2.7492 2.2103 2.3207 H 1 noname 0.0399 52 H15 -2.0409 1.5251 0.8385 H 1 noname 0.0399 53 H16 -2.6646 3.1922 0.8385 H 1 noname 0.0399 54 H17 -7.7515 3.3628 2.1990 H 1 noname 0.0631 55 H18 -3.4116 3.8942 2.4324 H 1 noname 0.0631 56 H19 -8.0580 5.3270 3.7615 H 1 noname 0.0639 57 H20 -3.6860 5.8002 3.9517 H 1 noname 0.0639 58 H21 -4.9059 5.6149 6.7837 H 1 noname 0.0430 59 H22 -3.9693 7.1223 6.6463 H 1 noname 0.0430 60 H23 -5.5370 7.1223 7.4892 H 1 noname 0.0430 @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 22 26 1 29 25 27 2 30 25 28 1 31 28 29 2 32 28 30 1 33 29 31 1 34 30 32 2 35 31 33 2 36 32 33 1 37 33 34 1 38 34 35 2 39 34 36 2 40 34 37 1 41 3 38 1 42 4 39 1 43 6 40 1 44 14 41 1 45 15 42 1 46 17 43 1 47 17 44 1 48 20 45 1 49 21 46 1 50 23 47 1 51 23 48 1 52 23 49 1 53 24 50 1 54 26 51 1 55 26 52 1 56 26 53 1 57 29 54 1 58 30 55 1 59 31 56 1 60 32 57 1 61 37 58 1 62 37 59 1 63 37 60 1 @SUBSTRUCTURE 1 noname 1