@MOLECULE 50351955 46 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.8423 -6.8881 2.6756 Cl 1 noname -0.0365 2 C1 -1.3981 -7.1218 1.0650 C.2 1 noname 0.0515 3 N1 -0.3343 -7.9399 0.7840 N.2 1 noname -0.2212 4 C2 -2.1368 -6.4663 0.0505 C.2 1 noname 0.0422 5 C3 0.0966 -8.1886 -0.5000 C.2 1 noname 0.0005 6 N2 -3.1774 -5.6634 0.3113 N.3 1 noname 0.0935 7 C4 -1.6786 -6.7336 -1.2707 C.2 1 noname -0.0066 8 C5 -0.5701 -7.5849 -1.6211 C.2 1 noname -0.0061 9 S1 -2.6324 -4.0866 0.5089 S 1 noname -0.0973 10 C6 -0.1436 -7.8183 -2.9990 C.2 1 noname -0.0249 11 O1 -1.7849 -3.9829 1.8502 O.2 1 noname -0.1952 12 O2 -1.7186 -3.6827 -0.7280 O.2 1 noname -0.1952 13 C7 -3.9876 -3.0150 0.5988 C.2 1 noname 0.0164 14 C8 -0.8441 -7.1935 -4.0954 C.2 1 noname -0.0183 15 C9 0.9932 -8.6646 -3.3090 C.2 1 noname -0.0264 16 C10 -3.7865 -1.6566 0.8142 C.2 1 noname 0.0312 17 C11 -5.2776 -3.5125 0.4557 C.2 1 noname 0.0312 18 C12 -0.3805 -7.4324 -5.3959 C.2 1 noname -0.0533 19 C13 1.4954 -8.9127 -4.6008 C.2 1 noname -0.0045 20 C14 -4.8754 -0.7957 0.8864 C.2 1 noname 0.0165 21 C15 -6.3665 -2.6515 0.5280 C.2 1 noname 0.0165 22 N3 -0.8538 -6.9909 -6.5639 N.3 1 noname -0.0170 23 C16 0.7444 -8.2445 -5.6056 C.2 1 noname 0.0154 24 C17 -6.1654 -1.2931 0.7433 C.2 1 noname 0.0511 25 C18 -0.0189 -7.5110 -7.4860 C.2 1 noname -0.0011 26 N4 0.9578 -8.2700 -6.9242 N.2 1 noname -0.2095 27 F1 -7.1845 -0.4873 0.8110 F 1 noname -0.1621 28 N5 -0.1386 -7.3033 -8.8044 N.3 1 noname -0.1068 29 C19 0.7370 -7.8596 -9.6526 C.2 1 noname 0.1374 30 O3 0.6253 -7.6658 -10.8824 O.2 1 noname -0.2749 31 C20 1.8215 -8.6921 -9.1403 C.3 1 noname 0.0099 32 H1 0.9516 -8.8527 -0.6268 H 1 noname 0.0846 33 H2 -4.0845 -6.1061 0.3475 H 1 noname 0.1507 34 H3 -2.2214 -6.2464 -2.0807 H 1 noname 0.0647 35 H4 -1.7110 -6.5504 -3.9433 H 1 noname 0.0649 36 H5 1.5199 -9.1611 -2.4941 H 1 noname 0.0629 37 H6 -2.7749 -1.2665 0.9264 H 1 noname 0.0640 38 H7 -5.4354 -4.5777 0.2869 H 1 noname 0.0640 39 H8 2.3607 -9.5454 -4.7989 H 1 noname 0.0646 40 H9 -4.7176 0.2695 1.0553 H 1 noname 0.0653 41 H10 -7.3781 -3.0416 0.4158 H 1 noname 0.0653 42 H11 -1.6585 -6.3995 -6.7152 H 1 noname 0.1553 43 H12 -0.8888 -6.7274 -9.1588 H 1 noname 0.1399 44 H13 1.8053 -8.6797 -8.0505 H 1 noname 0.0324 45 H14 1.6925 -9.7150 -9.4940 H 1 noname 0.0324 46 H15 2.7763 -8.3030 -9.4940 H 1 noname 0.0324 @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 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 2 15 10 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 17 21 2 22 18 22 1 23 18 23 2 24 19 23 1 25 20 24 2 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 25 26 2 32 28 29 1 33 29 30 2 34 29 31 1 35 5 32 1 36 6 33 1 37 7 34 1 38 14 35 1 39 15 36 1 40 16 37 1 41 17 38 1 42 19 39 1 43 20 40 1 44 21 41 1 45 22 42 1 46 28 43 1 47 31 44 1 48 31 45 1 49 31 46 1 @SUBSTRUCTURE 1 noname 1