@MOLECULE 57582353 41 43 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.3232 -2.1746 1.5351 Cl 1 noname -0.0825 2 O1 -1.5023 -3.7545 -4.0423 O.3 1 noname -0.2768 3 O2 2.0331 3.4954 1.7117 O.2 1 noname -0.2680 4 N1 2.3491 3.3826 -0.5741 N.3 1 noname -0.1081 5 N2 2.1676 6.2996 1.6781 N.3 1 noname 0.0310 6 N3 1.0780 1.5838 0.2266 N.2 1 noname -0.2441 7 N4 -0.4973 0.4878 1.1731 N.3 1 noname -0.1140 8 N5 2.5612 7.4886 1.3379 N.2 1 noname -0.2694 9 C1 0.1661 -0.2464 -1.1012 C.2 1 noname -0.0224 10 C2 -0.6507 -1.4887 -1.1853 C.2 1 noname 0.0040 11 C3 0.2740 0.5101 0.0940 C.2 1 noname 0.0419 12 C4 0.8701 0.3938 -2.2013 C.2 1 noname -0.0244 13 C5 1.7493 2.1702 -0.7839 C.2 1 noname 0.0325 14 C6 -0.7748 -2.0606 -2.4753 C.2 1 noname -0.0065 15 C7 1.6353 1.5798 -2.0439 C.2 1 noname -0.0345 16 C8 -1.3417 -2.2603 -0.1533 C.2 1 noname -0.0115 17 C9 2.4919 5.4341 0.6750 C.2 1 noname -0.0189 18 C10 -1.4757 -3.2489 -2.7742 C.2 1 noname 0.0080 19 C11 2.2963 4.0521 0.6249 C.2 1 noname 0.1018 20 C12 -2.1553 -3.3635 -0.4764 C.2 1 noname -0.0132 21 C13 -2.2007 -3.8783 -1.7665 C.2 1 noname -0.0198 22 C14 3.0491 6.1850 -0.3530 C.2 1 noname 0.0379 23 C15 1.4954 6.0746 2.9340 C.3 1 noname -0.0244 24 C16 3.1138 7.4789 0.1127 C.2 1 noname 0.0291 25 C17 -0.4655 -4.7348 -4.2325 C.3 1 noname 0.0423 26 H1 0.8487 0.0703 -3.1615 H 1 noname 0.0631 27 H2 -0.3434 -1.6402 -3.2896 H 1 noname 0.0657 28 H3 2.0859 2.0326 -2.8417 H 1 noname 0.0656 29 H4 2.7361 3.8231 -1.3391 H 1 noname 0.1390 30 H5 -2.7193 -3.8811 0.2037 H 1 noname 0.0639 31 H6 -2.7402 -4.7210 -1.9586 H 1 noname 0.0650 32 H7 3.3643 5.8549 -1.2742 H 1 noname 0.0661 33 H8 0.6328 6.7411 3.0006 H 1 noname 0.0453 34 H9 1.1203 5.0438 3.1017 H 1 noname 0.0453 35 H10 2.1906 6.3127 3.7418 H 1 noname 0.0453 36 H11 3.5120 8.2737 -0.3970 H 1 noname 0.0856 37 H12 -1.3006 -0.0122 1.1576 H 1 noname 0.1258 38 H13 -0.6875 1.3967 1.4535 H 1 noname 0.1258 39 H14 -0.5117 -5.1195 -5.2513 H 1 noname 0.0535 40 H15 -0.6068 -5.5544 -3.5279 H 1 noname 0.0535 41 H16 0.5069 -4.2729 -4.0622 H 1 noname 0.0535 @BOND 1 1 16 1 2 2 18 1 3 2 25 1 4 3 19 2 5 4 13 1 6 4 19 1 7 4 29 1 8 5 8 1 9 5 17 1 10 5 23 1 11 6 11 1 12 6 13 2 13 7 11 1 14 7 37 1 15 7 38 1 16 8 24 2 17 9 10 1 18 9 11 2 19 9 12 1 20 10 14 1 21 10 16 2 22 12 15 2 23 12 26 1 24 13 15 1 25 14 18 2 26 14 27 1 27 15 28 1 28 16 20 1 29 17 19 1 30 17 22 2 31 18 21 1 32 20 21 2 33 20 30 1 34 21 31 1 35 22 24 1 36 22 32 1 37 23 33 1 38 23 34 1 39 23 35 1 40 24 36 1 41 25 39 1 42 25 40 1 43 25 41 1 @SUBSTRUCTURE 1 noname 1