@MOLECULE DB06953 50 53 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.5929 3.6315 0.4983 Cl 1 noname -0.0301 2 C1 1.6641 2.2430 0.2627 C.2 1 noname 0.0820 3 N1 2.2666 1.0200 0.1804 N.2 1 noname -0.1997 4 C2 0.2708 2.3387 0.1505 C.2 1 noname 0.0586 5 C3 1.6045 -0.1750 -0.0226 C.2 1 noname 0.0385 6 C4 -0.3291 3.4830 0.1597 C.1 1 noname 0.0805 7 C5 -0.4481 1.1327 0.0272 C.2 1 noname 0.0206 8 C6 0.1411 -0.1908 -0.0366 C.2 1 noname 0.0149 9 C7 2.6510 -1.1879 -0.3804 C.3 1 noname 0.0909 10 N2 -0.8621 4.4997 0.1679 N.1 1 noname -0.1800 11 C8 -0.7408 -1.3658 -0.1419 C.2 1 noname -0.0285 12 O1 2.5465 -2.5957 -0.0671 O.3 1 noname -0.3610 13 C9 -2.1955 -1.2634 -0.2572 C.2 1 noname -0.0089 14 C10 -0.2144 -2.7043 -0.1478 C.2 1 noname -0.0391 15 C11 3.7909 -3.2780 0.2192 C.3 1 noname 0.1227 16 C12 -3.0474 -2.4048 -0.3827 C.2 1 noname -0.0074 17 C13 -1.0185 -3.8820 -0.2763 C.2 1 noname -0.0459 18 C14 3.6793 -4.8266 0.0978 C.2 1 noname -0.0283 19 C15 4.4172 -2.7260 1.4512 C.2 1 noname -0.0485 20 Cl2 -4.7210 -2.2396 -0.5164 Cl 1 noname -0.0837 21 C16 -2.4253 -3.6901 -0.3903 C.2 1 noname -0.0221 22 C17 4.4745 -5.5113 -0.8137 C.2 1 noname -0.0337 23 C18 2.7845 -5.5240 0.9009 C.2 1 noname -0.0337 24 N3 5.6021 -2.0869 1.4054 N.3 1 noname -0.0344 25 C19 3.8394 -2.4957 2.6904 C.2 1 noname 0.0230 26 C20 4.3750 -6.8935 -0.9221 C.2 1 noname -0.0133 27 C21 2.6849 -6.9062 0.7926 C.2 1 noname -0.0133 28 C22 5.7279 -1.4208 2.5618 C.2 1 noname -0.0460 29 C23 6.5312 -2.1135 0.3452 C.3 1 noname -0.0597 30 N4 4.6677 -1.6587 3.3397 N.2 1 noname -0.2378 31 C24 3.4802 -7.5910 -0.1189 C.2 1 noname -0.0052 32 C25 3.3876 -8.8757 -0.2197 C.1 1 noname 0.0596 33 N5 3.3054 -10.0173 -0.3091 N.1 1 noname -0.1841 34 H1 -1.5326 1.2300 -0.0223 H 1 noname 0.0644 35 H2 2.6727 -1.1850 -1.4702 H 1 noname 0.0634 36 H3 3.5322 -0.8809 0.1830 H 1 noname 0.0634 37 H4 -2.6708 -0.2826 -0.2491 H 1 noname 0.0644 38 H5 0.8632 -2.8346 -0.0486 H 1 noname 0.0629 39 H6 4.4855 -2.9786 -0.5656 H 1 noname 0.0721 40 H7 -0.5794 -4.8795 -0.2869 H 1 noname 0.0623 41 H8 -3.0583 -4.5721 -0.4884 H 1 noname 0.0638 42 H9 5.1762 -4.9644 -1.4435 H 1 noname 0.0627 43 H10 2.1609 -4.9870 1.6157 H 1 noname 0.0627 44 H11 2.9054 -2.8985 3.0822 H 1 noname 0.0857 45 H12 4.9986 -7.4305 -1.6368 H 1 noname 0.0636 46 H13 1.9832 -7.4531 1.4223 H 1 noname 0.0636 47 H14 6.5682 -0.7803 2.8299 H 1 noname 0.1015 48 H15 6.7578 -3.1479 0.0865 H 1 noname 0.0436 49 H16 6.1076 -1.6067 -0.5219 H 1 noname 0.0436 50 H17 7.4463 -1.6067 0.6512 H 1 noname 0.0436 @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 5 9 1 9 6 10 3 10 7 8 1 11 8 11 1 12 9 12 1 13 11 13 2 14 11 14 1 15 15 12 1 16 13 16 1 17 14 17 2 18 15 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 17 21 1 23 18 22 2 24 18 23 1 25 19 24 1 26 19 25 2 27 22 26 1 28 23 27 2 29 24 28 1 30 24 29 1 31 25 30 1 32 26 31 2 33 27 31 1 34 28 30 2 35 31 32 1 36 32 33 3 37 7 34 1 38 9 35 1 39 9 36 1 40 13 37 1 41 14 38 1 42 15 39 1 43 17 40 1 44 21 41 1 45 22 42 1 46 23 43 1 47 25 44 1 48 26 45 1 49 27 46 1 50 28 47 1 51 29 48 1 52 29 49 1 53 29 50 1 @SUBSTRUCTURE 1 noname 1