@MOLECULE DB06964 44 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.7626 1.3562 0.1443 Cl 1 noname -0.0732 2 C1 2.0687 1.3925 0.1331 C.2 1 noname 0.0088 3 C2 1.2966 2.5805 0.0408 C.2 1 noname 0.0528 4 C3 1.4391 0.1424 0.1408 C.2 1 noname 0.0247 5 O1 1.9106 3.7552 -0.2089 O.3 1 noname -0.2748 6 C4 -0.1165 2.5748 0.1162 C.2 1 noname 0.0140 7 C5 0.0387 0.0695 0.0063 C.2 1 noname -0.0021 8 C6 -0.7198 1.2948 0.1092 C.2 1 noname 0.0433 9 C7 -0.5474 -1.2201 -0.2943 C.2 1 noname 0.1092 10 O2 -2.0608 1.3721 0.1679 O.3 1 noname -0.2782 11 O3 -1.8481 -1.3413 0.0302 O.3 1 noname -0.3111 12 C8 -0.1499 -2.4373 -0.9539 C.2 1 noname 0.0979 13 N1 -2.3070 -2.4788 -0.3869 N.2 1 noname -0.1132 14 C9 1.1263 -2.8273 -1.5200 C.2 1 noname -0.0468 15 C10 -1.3604 -3.1739 -1.0390 C.2 1 noname 0.1234 16 C11 1.2405 -3.4603 -2.8157 C.2 1 noname -0.0224 17 C12 2.3073 -2.6467 -0.7171 C.2 1 noname -0.0224 18 C13 -1.8080 -4.3688 -1.6681 C.2 1 noname 0.0599 19 C14 2.5097 -3.8988 -3.3126 C.2 1 noname -0.0230 20 C15 3.5939 -3.0404 -1.1705 C.2 1 noname -0.0230 21 O4 -2.9668 -4.2922 -2.1340 O.2 1 noname -0.2815 22 N2 -1.2790 -5.6132 -1.7569 N.3 1 noname -0.0656 23 C16 3.6340 -3.6553 -2.4648 C.2 1 noname 0.0137 24 C17 -0.0484 -6.1065 -1.2616 C.3 1 noname 0.0002 25 O5 4.8406 -4.0338 -2.9114 O.3 1 noname -0.2763 26 C18 0.0898 -7.5870 -1.6224 C.3 1 noname -0.0522 27 C19 5.0993 -5.3688 -2.5024 C.3 1 noname 0.0423 28 H1 2.0332 -0.7648 0.2504 H 1 noname 0.0647 29 H2 2.1338 4.1824 0.6213 H 1 noname 0.2182 30 H3 -0.7002 3.4934 0.1757 H 1 noname 0.0678 31 H4 -2.3406 1.3882 1.0861 H 1 noname 0.2182 32 H5 0.3524 -3.6099 -3.4297 H 1 noname 0.0630 33 H6 2.2242 -2.1948 0.2713 H 1 noname 0.0630 34 H7 2.6138 -4.3895 -4.2803 H 1 noname 0.0650 35 H8 4.4879 -2.8818 -0.5673 H 1 noname 0.0650 36 H9 -1.8785 -6.2549 -2.2560 H 1 noname 0.1313 37 H10 0.7225 -5.5537 -1.7984 H 1 noname 0.0430 38 H11 -0.1202 -6.0276 -0.1768 H 1 noname 0.0430 39 H12 0.1452 -8.1798 -0.7094 H 1 noname 0.0243 40 H13 -0.7747 -7.9007 -2.2074 H 1 noname 0.0243 41 H14 0.9975 -7.7351 -2.2074 H 1 noname 0.0243 42 H15 5.1092 -5.4198 -1.4136 H 1 noname 0.0535 43 H16 4.3200 -6.0250 -2.8898 H 1 noname 0.0535 44 H17 6.0674 -5.6864 -2.8898 H 1 noname 0.0535 @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 6 8 2 8 7 9 1 9 7 8 1 10 8 10 1 11 9 11 1 12 9 12 2 13 11 13 1 14 12 14 1 15 12 15 1 16 13 15 2 17 14 16 2 18 14 17 1 19 15 18 1 20 16 19 1 21 17 20 2 22 18 21 2 23 18 22 1 24 19 23 2 25 20 23 1 26 22 24 1 27 23 25 1 28 24 26 1 29 25 27 1 30 4 28 1 31 5 29 1 32 6 30 1 33 10 31 1 34 16 32 1 35 17 33 1 36 19 34 1 37 20 35 1 38 22 36 1 39 24 37 1 40 24 38 1 41 26 39 1 42 26 40 1 43 26 41 1 44 27 42 1 45 27 43 1 46 27 44 1 @SUBSTRUCTURE 1 noname 1