@MOLECULE 222606 68 72 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.0239 0.8491 -1.9769 Cl 1 noname -0.0310 2 C1 2.0431 1.1277 -0.6329 C.2 1 noname 0.0722 3 N1 1.8579 0.1481 0.3040 N.2 1 noname -0.2263 4 C2 1.4025 2.3765 -0.4612 C.2 1 noname 0.0397 5 C3 1.0860 0.2917 1.4320 C.2 1 noname 0.0708 6 S1 1.5844 3.6538 -1.6137 S.3 1 noname -0.0899 7 C4 0.6020 2.5330 0.7032 C.2 1 noname 0.0658 8 N2 0.4913 1.5122 1.5942 N.2 1 noname -0.2309 9 C5 0.8402 -0.7526 2.3683 C.2 1 noname -0.0181 10 C6 0.2969 3.5211 -2.8646 C.3 1 noname -0.0134 11 N3 -0.1550 3.6281 0.9829 N.3 1 noname -0.0856 12 C7 -0.0669 -0.4787 3.4489 C.2 1 noname -0.0123 13 C8 1.4419 -2.0474 2.1969 C.2 1 noname -0.0123 14 C9 0.4243 4.7591 1.6924 C.3 1 noname 0.0282 15 C10 -1.5827 3.5039 0.7450 C.3 1 noname 0.0282 16 C11 -0.3786 -1.4969 4.3659 C.2 1 noname -0.0219 17 C12 1.1392 -3.0828 3.1258 C.2 1 noname -0.0219 18 C13 -0.5358 5.2946 2.8056 C.3 1 noname 0.0599 19 C14 -2.3647 3.7773 2.0715 C.3 1 noname 0.0599 20 C15 0.2479 -2.7854 4.2055 C.2 1 noname -0.0038 21 O1 -1.5308 4.2896 3.1593 O.3 1 noname -0.3786 22 N4 0.0489 -3.7774 5.1191 N.3 1 noname -0.1235 23 C16 0.1891 -3.4759 6.4986 C.2 1 noname 0.1202 24 O2 0.8630 -2.4796 6.8387 O.2 1 noname -0.2544 25 N5 -0.4126 -4.2718 7.4962 N.3 1 noname -0.1232 26 C17 -0.5275 -3.8347 8.7723 C.2 1 noname -0.0049 27 C18 -0.2844 -4.8489 9.7497 C.2 1 noname -0.0197 28 C19 -0.8855 -2.4773 9.0973 C.2 1 noname -0.0197 29 C20 -0.4392 -4.5082 11.1161 C.2 1 noname -0.0093 30 C21 -1.0637 -2.1299 10.4552 C.2 1 noname -0.0093 31 C22 -0.8736 -3.1667 11.4187 C.2 1 noname -0.0108 32 C23 -1.2809 -2.7238 12.7484 C.2 1 noname 0.0149 33 O3 -0.9710 -1.5893 13.1721 O.2 1 noname -0.2949 34 N6 -2.0817 -3.6699 13.5903 N.3 1 noname -0.0648 35 C24 -2.1290 -3.3149 15.0312 C.3 1 noname 0.0297 36 C25 -2.9626 -4.8178 13.1342 C.3 1 noname 0.0297 37 C26 -1.4544 -4.5573 15.6431 C.3 1 noname 0.0600 38 C27 -2.3670 -6.0790 13.7856 C.3 1 noname 0.0600 39 O4 -1.8925 -5.8686 15.1515 O.3 1 noname -0.3786 40 H1 -0.6734 3.4211 -2.3781 H 1 noname 0.0347 41 H2 0.3009 4.4162 -3.4866 H 1 noname 0.0347 42 H3 0.4835 2.6456 -3.4866 H 1 noname 0.0347 43 H4 -0.5202 0.5048 3.5733 H 1 noname 0.0630 44 H5 2.1228 -2.2426 1.3684 H 1 noname 0.0630 45 H6 1.3101 4.3588 2.1856 H 1 noname 0.0459 46 H7 0.5260 5.5415 0.9404 H 1 noname 0.0459 47 H8 -1.8292 4.2974 0.0395 H 1 noname 0.0459 48 H9 -1.7412 2.4613 0.4698 H 1 noname 0.0459 49 H10 -1.0818 -1.2942 5.1737 H 1 noname 0.0639 50 H11 1.5773 -4.0745 3.0136 H 1 noname 0.0639 51 H12 0.0544 5.4432 3.7098 H 1 noname 0.0580 52 H13 -1.1041 6.1234 2.3834 H 1 noname 0.0580 53 H14 -3.0707 4.5821 1.8666 H 1 noname 0.0580 54 H15 -2.7256 2.8149 2.4342 H 1 noname 0.0580 55 H16 -0.1929 -4.7000 4.7868 H 1 noname 0.1385 56 H17 -0.7757 -5.1911 7.2886 H 1 noname 0.1385 57 H18 0.0118 -5.8572 9.4603 H 1 noname 0.0639 58 H19 -1.0202 -1.7211 8.3240 H 1 noname 0.0639 59 H20 -0.2343 -5.2418 11.8958 H 1 noname 0.0631 60 H21 -1.3339 -1.1143 10.7444 H 1 noname 0.0631 61 H22 -1.4898 -2.4461 15.1883 H 1 noname 0.0459 62 H23 -3.1739 -3.2857 15.3400 H 1 noname 0.0459 63 H24 -3.9528 -4.6577 13.5607 H 1 noname 0.0459 64 H25 -2.8427 -4.9112 12.0548 H 1 noname 0.0459 65 H26 -0.4044 -4.5036 15.3557 H 1 noname 0.0580 66 H27 -1.7313 -4.5632 16.6973 H 1 noname 0.0580 67 H28 -3.1796 -6.7993 13.8802 H 1 noname 0.0580 68 H29 -1.4739 -6.3367 13.2163 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 9 12 2 13 9 13 1 14 11 14 1 15 11 15 1 16 12 16 1 17 13 17 2 18 14 18 1 19 15 19 1 20 16 20 2 21 17 20 1 22 18 21 1 23 19 21 1 24 20 22 1 25 22 23 1 26 23 24 2 27 23 25 1 28 25 26 1 29 26 27 2 30 26 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 32 33 2 37 32 34 1 38 34 35 1 39 34 36 1 40 35 37 1 41 36 38 1 42 37 39 1 43 38 39 1 44 10 40 1 45 10 41 1 46 10 42 1 47 12 43 1 48 13 44 1 49 14 45 1 50 14 46 1 51 15 47 1 52 15 48 1 53 16 49 1 54 17 50 1 55 18 51 1 56 18 52 1 57 19 53 1 58 19 54 1 59 22 55 1 60 25 56 1 61 27 57 1 62 28 58 1 63 29 59 1 64 30 60 1 65 35 61 1 66 35 62 1 67 36 63 1 68 36 64 1 69 37 65 1 70 37 66 1 71 38 67 1 72 38 68 1 @SUBSTRUCTURE 1 noname 1