@MOLECULE DB06228 47 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.0888 -11.5692 0.7009 Cl 1 noname -0.0499 2 C1 -0.4243 -9.9622 0.7009 C.2 1 noname 0.0711 3 S1 -0.4079 -8.7725 2.0091 S.3 1 noname -0.1572 4 C2 -0.9794 -9.2040 -0.3322 C.2 1 noname 0.0162 5 C3 -0.9670 -7.3355 1.1890 C.2 1 noname 0.0599 6 C4 -1.2447 -7.8346 -0.0827 C.2 1 noname 0.0207 7 C5 -1.1378 -5.9899 1.7624 C.2 1 noname 0.0352 8 O1 -0.7649 -5.6783 2.9141 O.2 1 noname -0.2894 9 N1 -1.7924 -5.0510 0.8399 N.3 1 noname -0.0704 10 C6 -1.3804 -3.7156 1.2960 C.3 1 noname 0.0314 11 C7 -2.1964 -2.7148 0.4764 C.3 1 noname 0.0952 12 O2 -1.9433 -2.9291 -0.9170 O.3 1 noname -0.1828 13 C8 -1.7873 -1.2808 0.8069 C.3 1 noname 0.0415 14 C9 -1.8826 -1.6080 -1.4329 C.2 1 noname 0.1339 15 N2 -1.1647 -0.9111 -0.4160 N.3 1 noname -0.1069 16 O3 -2.3426 -1.1664 -2.5080 O.2 1 noname -0.2306 17 C10 0.0256 -0.1962 -0.5816 C.2 1 noname -0.0176 18 C11 1.0500 -0.2183 0.4336 C.2 1 noname -0.0217 19 C12 0.2289 0.5505 -1.8002 C.2 1 noname -0.0217 20 C13 2.2804 0.4662 0.2199 C.2 1 noname -0.0247 21 C14 1.4458 1.2379 -2.0160 C.2 1 noname -0.0247 22 C15 2.4857 1.1844 -1.0142 C.2 1 noname -0.0159 23 N3 3.6901 1.8522 -1.2600 N.3 1 noname -0.1258 24 C16 4.1587 2.8495 -0.2910 C.2 1 noname 0.1469 25 C17 4.4190 1.6145 -2.5104 C.3 1 noname 0.0345 26 O4 3.4420 3.2263 0.6613 O.2 1 noname -0.2649 27 C18 5.6000 3.4176 -0.5092 C.3 1 noname 0.1208 28 C19 5.9547 1.6604 -2.2956 C.3 1 noname 0.0610 29 O5 6.3520 2.9095 -1.6595 O.3 1 noname -0.3707 30 H1 -1.1972 -9.6634 -1.2964 H 1 noname 0.0647 31 H2 -1.6534 -7.1796 -0.8522 H 1 noname 0.0640 32 H3 -2.3950 -5.2750 0.0609 H 1 noname 0.1314 33 H4 -1.6869 -3.6296 2.3384 H 1 noname 0.0460 34 H5 -0.3310 -3.5994 1.0251 H 1 noname 0.0460 35 H6 -3.2607 -2.8723 0.6516 H 1 noname 0.0637 36 H7 -2.6773 -0.6629 0.9261 H 1 noname 0.0468 37 H8 -1.0202 -1.2866 1.5812 H 1 noname 0.0468 38 H9 0.8931 -0.7558 1.3688 H 1 noname 0.0640 39 H10 -0.5453 0.5958 -2.5661 H 1 noname 0.0640 40 H11 3.0527 0.4407 0.9886 H 1 noname 0.0640 41 H12 1.5801 1.8002 -2.9401 H 1 noname 0.0640 42 H13 4.1627 0.5963 -2.8032 H 1 noname 0.0463 43 H14 4.1570 2.4504 -3.1590 H 1 noname 0.0463 44 H15 5.4837 4.4798 -0.7246 H 1 noname 0.0664 45 H16 6.1912 3.0970 0.3486 H 1 noname 0.0664 46 H17 6.2109 0.8784 -1.5808 H 1 noname 0.0580 47 H18 6.4246 1.6751 -3.2790 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 4 6 1 6 5 7 1 7 5 6 2 8 7 8 2 9 7 9 1 10 9 10 1 11 11 10 1 12 11 12 1 13 11 13 1 14 12 14 1 15 13 15 1 16 14 16 2 17 14 15 1 18 15 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 21 22 1 25 22 23 1 26 23 24 1 27 23 25 1 28 24 26 2 29 24 27 1 30 25 28 1 31 27 29 1 32 28 29 1 33 4 30 1 34 6 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 13 36 1 40 13 37 1 41 18 38 1 42 19 39 1 43 20 40 1 44 21 41 1 45 25 42 1 46 25 43 1 47 27 44 1 48 27 45 1 49 28 46 1 50 28 47 1 @SUBSTRUCTURE 1 noname 1