@MOLECULE DB04607 44 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.4031 0.2373 -9.1940 Cl 1 noname -0.0721 2 C1 -4.9200 1.4466 -8.1374 C.2 1 noname 0.0328 3 C2 -4.1810 1.7346 -6.9959 C.2 1 noname 0.0432 4 C3 -6.0848 2.1550 -8.4084 C.2 1 noname -0.0160 5 C4 -4.6069 2.7311 -6.1254 C.2 1 noname 0.0328 6 C5 -3.0162 1.0262 -6.7249 C.2 1 noname 0.0815 7 C6 -6.5107 3.1514 -7.5378 C.2 1 noname -0.0271 8 Cl2 -3.7100 3.0806 -4.7399 Cl 1 noname -0.0721 9 C7 -5.7717 3.4394 -6.3963 C.2 1 noname -0.0160 10 O1 -2.6332 0.1302 -7.5078 O.2 1 noname -0.2925 11 C8 -2.2772 1.3143 -5.5834 C.2 1 noname 0.0023 12 C9 -2.2822 2.6483 -5.0500 C.2 1 noname -0.0432 13 C10 -1.5155 0.2755 -4.9477 C.2 1 noname 0.0369 14 N1 -1.5327 2.8761 -3.9183 N.3 1 noname -0.1395 15 C11 -0.7500 0.5627 -3.7698 C.2 1 noname 0.0201 16 C12 -0.8009 1.9044 -3.2969 C.2 1 noname 0.0139 17 C13 -1.3728 4.0202 -3.2331 C.2 1 noname -0.1365 18 N2 -0.1896 2.4339 -2.2347 N.2 1 noname -0.2015 19 C14 -0.5200 3.7347 -2.1660 C.2 1 noname 0.0344 20 N3 -0.1036 4.6050 -1.2361 N.3 1 noname 0.0106 21 C15 1.2333 4.6895 -1.2702 C.2 1 noname -0.0001 22 C16 1.8988 5.5357 -0.3909 C.2 1 noname -0.0318 23 C17 1.9545 3.9310 -2.1848 C.2 1 noname -0.0318 24 C18 3.2856 5.6235 -0.4263 C.2 1 noname 0.0123 25 C19 3.3413 4.0188 -2.2202 C.2 1 noname 0.0123 26 C20 4.0068 4.8650 -1.3410 C.2 1 noname -0.0049 27 S1 5.7328 4.9741 -1.3850 S 1 noname -0.1276 28 O2 6.2391 5.8601 -0.1656 O.2 1 noname -0.2002 29 O3 6.3590 3.5166 -1.2772 O.2 1 noname -0.2002 30 N4 6.2272 5.7061 -2.8749 N.3 1 noname -0.0111 31 H1 -6.6643 1.9291 -9.3035 H 1 noname 0.0638 32 H2 -7.4241 3.7069 -7.7503 H 1 noname 0.0623 33 H3 -6.1057 4.2208 -5.7137 H 1 noname 0.0638 34 H4 -2.8429 3.4705 -5.4946 H 1 noname 0.0803 35 H5 -1.5183 -0.7334 -5.3603 H 1 noname 0.0632 36 H6 -0.1601 -0.1992 -3.2603 H 1 noname 0.0659 37 H7 -1.8350 4.9739 -3.4878 H 1 noname 0.0830 38 H8 -0.7045 5.1178 -0.6067 H 1 noname 0.1357 39 H9 1.3332 6.1305 0.3263 H 1 noname 0.0639 40 H10 1.4326 3.2675 -2.8743 H 1 noname 0.0639 41 H11 3.8075 6.2870 0.2632 H 1 noname 0.0639 42 H12 3.9069 3.4240 -2.9375 H 1 noname 0.0639 43 H13 5.5411 5.9195 -3.5847 H 1 noname 0.1404 44 H14 7.2015 5.9195 -3.0338 H 1 noname 0.1404 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 9 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 2 16 14 16 1 17 14 17 1 18 15 16 1 19 16 18 2 20 17 19 2 21 18 19 1 22 19 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 22 24 1 27 23 25 2 28 24 26 2 29 25 26 1 30 26 27 1 31 27 28 2 32 27 29 2 33 27 30 1 34 4 31 1 35 7 32 1 36 9 33 1 37 12 34 1 38 13 35 1 39 15 36 1 40 17 37 1 41 20 38 1 42 22 39 1 43 23 40 1 44 24 41 1 45 25 42 1 46 30 43 1 47 30 44 1 @SUBSTRUCTURE 1 noname 1