@MOLECULE 50362403 41 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.9977 -2.6813 6.6196 Cl 1 noname -0.0836 2 C1 -2.5351 -2.0520 5.1242 C.2 1 noname -0.0137 3 C2 -1.4611 -1.1736 5.0420 C.2 1 noname -0.0215 4 C3 -3.2281 -2.4121 3.9743 C.2 1 noname -0.0464 5 C4 -1.0800 -0.6551 3.8099 C.2 1 noname -0.0200 6 C5 -2.8470 -1.8936 2.7422 C.2 1 noname -0.0520 7 N1 -0.0445 0.1918 3.7307 N.3 1 noname 0.0347 8 C6 -1.7729 -1.0151 2.6600 C.2 1 noname -0.0511 9 C7 0.1370 0.5572 2.4543 C.2 1 noname 0.0982 10 N2 -0.4849 1.6437 1.9299 N.2 1 noname -0.2409 11 N3 0.9541 -0.1434 1.6205 N.2 1 noname -0.2308 12 C8 -0.2538 2.0995 0.6608 C.2 1 noname 0.0977 13 C9 1.1203 0.2167 0.3093 C.2 1 noname 0.1113 14 N4 0.5888 1.3848 -0.1449 N.2 1 noname -0.2312 15 N5 -0.9177 3.2129 0.2126 N.3 1 noname -0.0531 16 N6 1.6633 -0.6383 -0.6208 N.3 1 noname 0.0114 17 C10 -0.1723 4.2654 -0.4504 C.3 1 noname 0.0296 18 C11 -2.3358 3.3357 0.4854 C.3 1 noname 0.0296 19 N7 2.0024 -0.2764 -1.8344 N.2 1 noname -0.2785 20 C12 1.7669 -1.9741 -0.5253 C.2 1 noname -0.0538 21 C13 -0.6357 5.6741 0.0276 C.3 1 noname 0.0600 22 C14 -2.5333 4.6058 1.3630 C.3 1 noname 0.0600 23 C15 2.3724 -1.3403 -2.5728 C.2 1 noname 0.0199 24 C16 2.2123 -2.4537 -1.7570 C.2 1 noname -0.0015 25 O1 -1.4970 5.6371 1.2101 O.3 1 noname -0.3786 26 H1 -0.9177 -0.8912 5.9437 H 1 noname 0.0655 27 H2 -4.0704 -3.1009 4.0387 H 1 noname 0.0638 28 H3 -3.3904 -2.1759 1.8405 H 1 noname 0.0623 29 H4 0.5129 0.5060 4.5121 H 1 noname 0.1373 30 H5 -1.4741 -0.6086 1.6938 H 1 noname 0.0639 31 H6 0.8596 4.1292 -0.1267 H 1 noname 0.0459 32 H7 -0.4291 4.1731 -1.5057 H 1 noname 0.0459 33 H8 -2.8140 3.5068 -0.4790 H 1 noname 0.0459 34 H9 -2.6046 2.4623 1.0797 H 1 noname 0.0459 35 H10 1.5362 -2.5516 0.3699 H 1 noname 0.0815 36 H11 0.2557 6.2112 0.3516 H 1 noname 0.0580 37 H12 -1.2653 6.0881 -0.7600 H 1 noname 0.0580 38 H13 -3.4480 5.0864 1.0160 H 1 noname 0.0580 39 H14 -2.4462 4.2852 2.4011 H 1 noname 0.0580 40 H15 2.7241 -1.3075 -3.6040 H 1 noname 0.0856 41 H16 2.3985 -3.4928 -2.0283 H 1 noname 0.0653 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 16 1 17 13 14 1 18 15 17 1 19 15 18 1 20 16 19 1 21 16 20 1 22 17 21 1 23 18 22 1 24 19 23 2 25 20 24 2 26 21 25 1 27 22 25 1 28 23 24 1 29 3 26 1 30 4 27 1 31 6 28 1 32 7 29 1 33 8 30 1 34 17 31 1 35 17 32 1 36 18 33 1 37 18 34 1 38 20 35 1 39 21 36 1 40 21 37 1 41 22 38 1 42 22 39 1 43 23 40 1 44 24 41 1 @SUBSTRUCTURE 1 noname 1