@MOLECULE 122461 46 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.3450 0.7291 3.4743 Cl 1 noname -0.0355 2 C1 4.9149 0.9465 2.6062 C.2 1 noname 0.0536 3 N1 4.9828 1.2020 1.2535 N.2 1 noname -0.2183 4 C2 3.6745 0.8616 3.2867 C.2 1 noname 0.0456 5 C3 3.8697 1.3902 0.4612 C.2 1 noname 0.0069 6 N2 3.5842 0.6159 4.6009 N.3 1 noname 0.0961 7 C4 2.5398 1.0573 2.4653 C.2 1 noname 0.0003 8 C5 2.5627 1.3206 1.0521 C.2 1 noname 0.0026 9 S1 3.4913 -1.0420 4.8556 S 1 noname -0.1235 10 C6 1.3456 1.5027 0.2990 C.2 1 noname -0.0682 11 O1 3.5765 -1.3444 6.4143 O.2 1 noname -0.1906 12 O2 2.1123 -1.5896 4.2841 O.2 1 noname -0.1906 13 N3 4.8049 -1.8255 4.0429 N.3 1 noname 0.0118 14 N4 0.0547 1.4277 0.7288 N.3 1 noname -0.1018 15 C7 1.2523 1.8049 -1.0708 C.2 1 noname 0.0238 16 C8 4.7005 -3.2717 4.2297 C.3 1 noname 0.0057 17 C9 4.7506 -1.5133 2.6156 C.3 1 noname 0.0057 18 C10 -0.7260 1.7051 -0.3572 C.2 1 noname 0.0038 19 C11 -0.4230 1.1266 1.9835 C.2 1 noname -0.0737 20 N5 -0.0219 1.9277 -1.4635 N.2 1 noname -0.2250 21 C12 -2.1335 1.7373 -0.2666 C.2 1 noname 0.0141 22 C13 -1.8194 1.1042 2.1282 C.2 1 noname -0.0317 23 C14 -2.6995 1.4150 1.0206 C.2 1 noname 0.0153 24 C15 -4.1356 1.3992 1.2046 C.2 1 noname -0.0201 25 C16 -4.9851 1.0193 0.1050 C.2 1 noname -0.0099 26 C17 -4.6996 1.7623 2.4826 C.2 1 noname -0.0099 27 C18 -6.3882 1.0198 0.2786 C.2 1 noname 0.0017 28 C19 -6.1030 1.7334 2.6546 C.2 1 noname 0.0017 29 N6 -6.8256 1.3713 1.5381 N.2 1 noname -0.2503 30 H1 4.0184 1.5880 -0.6003 H 1 noname 0.0846 31 H2 3.5856 1.4239 5.2070 H 1 noname 0.1517 32 H3 1.5706 1.0008 2.9608 H 1 noname 0.0648 33 H4 2.0864 1.9316 -1.7609 H 1 noname 0.0860 34 H5 4.6840 -3.5002 5.2954 H 1 noname 0.0409 35 H6 3.7821 -3.6326 3.7665 H 1 noname 0.0409 36 H7 5.5575 -3.7607 3.7665 H 1 noname 0.0409 37 H8 4.7287 -2.4397 2.0416 H 1 noname 0.0409 38 H9 3.8519 -0.9337 2.4044 H 1 noname 0.0409 39 H10 5.6306 -0.9337 2.3367 H 1 noname 0.0409 40 H11 0.2593 0.9195 2.8080 H 1 noname 0.0796 41 H12 -2.7430 1.9940 -1.1330 H 1 noname 0.0666 42 H13 -2.2228 0.8439 3.1068 H 1 noname 0.0642 43 H14 -4.5659 0.7312 -0.8590 H 1 noname 0.0645 44 H15 -4.0654 2.0584 3.3182 H 1 noname 0.0645 45 H16 -7.0923 0.7639 -0.5131 H 1 noname 0.0839 46 H17 -6.5995 1.9762 3.5941 H 1 noname 0.0839 @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 1 15 10 15 2 16 13 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 1 21 18 21 1 22 18 20 2 23 19 22 2 24 21 23 2 25 22 23 1 26 23 24 1 27 24 25 2 28 24 26 1 29 25 27 1 30 26 28 2 31 27 29 2 32 28 29 1 33 5 30 1 34 6 31 1 35 7 32 1 36 15 33 1 37 16 34 1 38 16 35 1 39 16 36 1 40 17 37 1 41 17 38 1 42 17 39 1 43 19 40 1 44 21 41 1 45 22 42 1 46 25 43 1 47 26 44 1 48 27 45 1 49 28 46 1 @SUBSTRUCTURE 1 noname 1