@MOLECULE 50351958 45 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.0905 -3.3771 -1.8984 Cl 1 noname -0.0365 2 C1 -4.1336 -4.7022 -1.8544 C.2 1 noname 0.0518 3 N1 -4.7704 -5.0817 -3.0076 N.2 1 noname -0.2212 4 C2 -4.3214 -5.3840 -0.6276 C.2 1 noname 0.0423 5 C3 -5.6377 -6.1493 -3.0643 C.2 1 noname 0.0008 6 N2 -3.7057 -5.0241 0.5068 N.3 1 noname 0.0935 7 C4 -5.2207 -6.4849 -0.7037 C.2 1 noname -0.0063 8 C5 -5.9141 -6.9252 -1.8866 C.2 1 noname -0.0060 9 S1 -2.2404 -5.8364 0.6308 S 1 noname -0.0973 10 C6 -6.8229 -8.0694 -1.9026 C.2 1 noname -0.0172 11 O1 -1.2699 -5.3597 -0.5350 O.2 1 noname -0.1952 12 O2 -2.4898 -7.4017 0.5059 O.2 1 noname -0.1952 13 C7 -1.5159 -5.4883 2.1627 C.2 1 noname 0.0164 14 C8 -7.0779 -8.8153 -0.6939 C.2 1 noname 0.0210 15 C9 -7.4881 -8.4941 -3.1197 C.2 1 noname -0.0245 16 C10 -2.1567 -5.8670 3.3366 C.2 1 noname 0.0312 17 C11 -0.2930 -4.8300 2.2196 C.2 1 noname 0.0312 18 C12 -7.9632 -9.8986 -0.7634 C.2 1 noname 0.0658 19 C13 -8.3643 -9.5906 -3.2282 C.2 1 noname 0.0035 20 C14 -1.5745 -5.5873 4.5675 C.2 1 noname 0.0165 21 C15 0.2891 -4.5503 3.4505 C.2 1 noname 0.0165 22 O3 -8.3907 -10.7217 0.2122 O.3 1 noname -0.3096 23 C16 -8.5540 -10.2521 -1.9851 C.2 1 noname 0.0549 24 C17 -0.3517 -4.9290 4.6244 C.2 1 noname 0.0511 25 C18 -9.2308 -11.5793 -0.4203 C.2 1 noname 0.1470 26 N3 -9.3355 -11.3102 -1.7475 N.2 1 noname -0.1645 27 F1 0.1932 -4.6672 5.7765 F 1 noname -0.1621 28 N4 -9.8820 -12.5767 0.1936 N.3 1 noname -0.0755 29 C19 -10.2310 -12.4561 1.4817 C.2 1 noname 0.1420 30 O4 -10.8385 -13.3864 2.0544 O.2 1 noname -0.2742 31 C20 -9.9019 -11.2380 2.2163 C.3 1 noname 0.0099 32 H1 -6.0980 -6.3763 -4.0259 H 1 noname 0.0846 33 H2 -4.1918 -4.3536 1.0849 H 1 noname 0.1507 34 H3 -5.3926 -7.0366 0.2205 H 1 noname 0.0647 35 H4 -6.6087 -8.5643 0.2574 H 1 noname 0.0657 36 H5 -7.3129 -7.9365 -4.0398 H 1 noname 0.0629 37 H6 -3.1156 -6.3832 3.2920 H 1 noname 0.0640 38 H7 0.2095 -4.5330 1.2991 H 1 noname 0.0640 39 H8 -8.8388 -9.8913 -4.1624 H 1 noname 0.0646 40 H9 -2.0770 -5.8842 5.4881 H 1 noname 0.0653 41 H10 1.2481 -4.0341 3.4952 H 1 noname 0.0653 42 H11 -10.1097 -13.4193 -0.3145 H 1 noname 0.1407 43 H12 -9.9548 -11.4340 3.2872 H 1 noname 0.0324 44 H13 -8.8933 -10.9175 1.9550 H 1 noname 0.0324 45 H14 -10.6116 -10.4531 1.9550 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 28 42 1 46 31 43 1 47 31 44 1 48 31 45 1 @SUBSTRUCTURE 1 noname 1