@MOLECULE 76960317 44 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.4100 1.6355 -3.9667 Cl 1 noname -0.0838 2 S1 3.1226 1.7453 -0.9913 S.3 1 noname -0.1005 3 N1 0.4112 -1.9908 -1.4404 N.3 1 noname -0.2933 4 N2 -0.3281 -4.6963 -1.9945 N.3 1 noname -0.3037 5 C1 1.4024 -0.8924 -1.4382 C.3 1 noname 0.0402 6 C2 0.9070 -3.0962 -0.6220 C.3 1 noname 0.0117 7 C3 0.2011 -2.4550 -2.8107 C.3 1 noname 0.0117 8 C4 -0.1180 -4.2321 -0.6242 C.3 1 noname 0.0108 9 C5 -0.8239 -3.5909 -2.8129 C.3 1 noname 0.0108 10 C6 2.6940 -1.5028 -2.0336 C.3 1 noname 0.0244 11 C7 0.9073 0.3718 -2.0653 C.2 1 noname -0.0108 12 C8 3.9866 -0.7717 -2.0909 C.2 1 noname -0.0301 13 C9 1.6132 1.6138 -1.8763 C.2 1 noname -0.0120 14 C10 -1.3075 -5.7817 -1.9967 C.3 1 noname -0.0132 15 C11 4.2654 0.6058 -1.6872 C.2 1 noname -0.0283 16 C12 -0.3551 0.3860 -2.7437 C.2 1 noname -0.0096 17 C13 5.0372 -1.5782 -2.6394 C.2 1 noname -0.0558 18 C14 1.0619 2.8520 -2.3144 C.2 1 noname -0.0225 19 C15 -0.9160 1.6148 -3.1834 C.2 1 noname -0.0063 20 C16 5.5755 1.1610 -1.8445 C.2 1 noname -0.0362 21 C17 -0.2082 2.8270 -2.9580 C.2 1 noname -0.0186 22 C18 6.3297 -1.0178 -2.7865 C.2 1 noname -0.0582 23 C19 6.5805 0.3207 -2.3989 C.2 1 noname -0.0607 24 H1 1.6060 -0.6719 -0.3933 H 1 noname 0.0522 25 H2 -0.1685 -1.6309 -3.4208 H 1 noname 0.0444 26 H3 1.1444 -2.8160 -3.2206 H 1 noname 0.0444 27 H4 1.0636 -2.7502 0.3997 H 1 noname 0.0444 28 H5 1.8502 -3.4572 -1.0319 H 1 noname 0.0444 29 H6 -1.0613 -3.8712 -0.2143 H 1 noname 0.0443 30 H7 0.2516 -5.0563 -0.0141 H 1 noname 0.0443 31 H8 -1.7671 -3.2300 -2.4030 H 1 noname 0.0443 32 H9 -0.9805 -3.9370 -3.8346 H 1 noname 0.0443 33 H10 2.4757 -1.9321 -3.0114 H 1 noname 0.0336 34 H11 2.9133 -2.4042 -1.4612 H 1 noname 0.0336 35 H12 -1.4641 -6.1278 -3.0183 H 1 noname 0.0394 36 H13 -2.2508 -5.4208 -1.5867 H 1 noname 0.0394 37 H14 -0.9379 -6.6059 -1.3865 H 1 noname 0.0394 38 H15 -0.8522 -0.4888 -2.9112 H 1 noname 0.0642 39 H16 4.8565 -2.5421 -2.9199 H 1 noname 0.0625 40 H17 1.5616 3.7297 -2.1715 H 1 noname 0.0635 41 H18 5.7803 2.1217 -1.5698 H 1 noname 0.0634 42 H19 -0.6230 3.7061 -3.2669 H 1 noname 0.0638 43 H20 7.0853 -1.5826 -3.1744 H 1 noname 0.0622 44 H21 7.5202 0.6979 -2.5222 H 1 noname 0.0623 @BOND 1 1 19 1 2 2 13 1 3 2 15 1 4 5 3 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 4 14 1 10 5 10 1 11 5 11 1 12 5 24 1 13 6 8 1 14 6 27 1 15 6 28 1 16 7 9 1 17 7 25 1 18 7 26 1 19 8 29 1 20 8 30 1 21 9 31 1 22 9 32 1 23 10 12 1 24 10 33 1 25 10 34 1 26 11 13 2 27 11 16 1 28 12 15 1 29 12 17 2 30 13 18 1 31 14 35 1 32 14 36 1 33 14 37 1 34 15 20 2 35 16 19 2 36 16 38 1 37 17 22 1 38 17 39 1 39 18 21 2 40 18 40 1 41 19 21 1 42 20 23 1 43 20 41 1 44 21 42 1 45 22 23 2 46 22 43 1 47 23 44 1 @SUBSTRUCTURE 1 noname 1