@MOLECULE DB02617 44 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.1673 -0.8149 2.0832 Cl 1 noname -0.0780 2 C1 0.3450 -0.0209 0.6054 C.2 1 noname 0.0111 3 C2 1.2980 -0.5298 -0.3814 C.2 1 noname -0.0041 4 C3 -0.4392 1.1467 0.3271 C.2 1 noname 0.0091 5 C4 1.4446 0.1759 -1.6465 C.2 1 noname -0.0271 6 C5 2.2352 -1.6982 -0.0710 C.3 1 noname 0.1072 7 C6 -0.2616 1.8015 -0.9366 C.2 1 noname -0.0018 8 C7 0.6642 1.3437 -1.9275 C.2 1 noname -0.0211 9 O1 2.5387 -2.5002 -1.2125 O.3 1 noname -0.3833 10 C8 3.5292 -1.1109 0.5756 C.3 1 noname -0.0358 11 C9 1.7370 -2.8661 0.8267 C.3 1 noname -0.0182 12 Cl2 -1.1856 3.1730 -1.2701 Cl 1 noname -0.0826 13 N1 4.5391 -0.4864 -0.2308 N.3 1 noname -0.0436 14 C10 0.5190 -3.5253 0.1763 C.3 1 noname -0.0502 15 C11 5.5381 0.2391 0.2750 C.2 1 noname -0.0483 16 C12 4.7117 -0.5169 -1.5533 C.2 1 noname -0.0709 17 C13 0.0288 -4.6744 1.0595 C.3 1 noname -0.0532 18 N2 6.3387 0.6765 -0.7173 N.2 1 noname -0.2421 19 C14 5.8353 0.2166 -1.8674 C.2 1 noname 0.0082 20 C15 -1.1892 -5.3336 0.4092 C.3 1 noname -0.0535 21 C16 -1.6794 -6.4828 1.2924 C.3 1 noname -0.0561 22 C17 -2.8974 -7.1420 0.6421 C.3 1 noname -0.0654 23 H1 -1.1526 1.5272 1.0582 H 1 noname 0.0653 24 H2 2.1519 -0.1766 -2.3972 H 1 noname 0.0627 25 H3 0.7725 1.8722 -2.8746 H 1 noname 0.0638 26 H4 2.4761 -3.4288 -0.9769 H 1 noname 0.2114 27 H5 3.2028 -0.2914 1.2158 H 1 noname 0.0506 28 H6 4.0646 -1.9578 1.0047 H 1 noname 0.0506 29 H7 2.5258 -3.6181 0.8399 H 1 noname 0.0300 30 H8 1.3885 -2.4252 1.7607 H 1 noname 0.0300 31 H9 -0.2741 -2.7777 0.1637 H 1 noname 0.0268 32 H10 0.8632 -3.9706 -0.7571 H 1 noname 0.0268 33 H11 5.6786 0.4433 1.3365 H 1 noname 0.1015 34 H12 4.0567 -1.0431 -2.2478 H 1 noname 0.0808 35 H13 0.8219 -5.4220 1.0722 H 1 noname 0.0266 36 H14 -0.3154 -4.2291 1.9930 H 1 noname 0.0266 37 H15 6.2543 0.4013 -2.8566 H 1 noname 0.0853 38 H16 -1.9823 -4.5861 0.3965 H 1 noname 0.0266 39 H17 -0.8450 -5.7790 -0.5242 H 1 noname 0.0266 40 H18 -0.8863 -7.2304 1.3051 H 1 noname 0.0264 41 H19 -2.0236 -6.0375 2.2259 H 1 noname 0.0264 42 H20 -3.5708 -7.5065 1.4179 H 1 noname 0.0230 43 H21 -3.4182 -6.4119 0.0226 H 1 noname 0.0230 44 H22 -2.5709 -7.9773 0.0226 H 1 noname 0.0230 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 2 7 5 8 2 8 6 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 7 8 1 13 10 13 1 14 11 14 1 15 13 15 1 16 13 16 1 17 14 17 1 18 15 18 2 19 16 19 2 20 17 20 1 21 18 19 1 22 20 21 1 23 21 22 1 24 4 23 1 25 5 24 1 26 8 25 1 27 9 26 1 28 10 27 1 29 10 28 1 30 11 29 1 31 11 30 1 32 14 31 1 33 14 32 1 34 15 33 1 35 16 34 1 36 17 35 1 37 17 36 1 38 19 37 1 39 20 38 1 40 20 39 1 41 21 40 1 42 21 41 1 43 22 42 1 44 22 43 1 45 22 44 1 @SUBSTRUCTURE 1 noname 1