@MOLECULE DB07242 43 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.6747 0.9076 2.2501 Cl 1 noname -0.0620 2 C1 -0.4652 -0.2683 2.2303 C.2 1 noname 0.0375 3 C2 -0.6191 -1.5196 2.8931 C.2 1 noname 0.0288 4 C3 0.7650 -0.0689 1.5526 C.2 1 noname -0.0291 5 Cl2 -2.0551 -1.8455 3.7163 Cl 1 noname -0.0710 6 C4 0.4186 -2.5084 2.8763 C.2 1 noname -0.0114 7 N1 1.1088 1.0359 0.8814 N.3 1 noname -0.0107 8 C5 1.7958 -1.0453 1.5005 C.2 1 noname -0.0067 9 C6 1.6500 -2.2988 2.1820 C.2 1 noname -0.0259 10 C7 2.3093 0.7920 0.3482 C.2 1 noname -0.0433 11 C8 0.3549 2.2213 0.7608 C.3 1 noname -0.0551 12 C9 2.8094 -0.4709 0.7244 C.2 1 noname 0.0161 13 C10 3.1080 1.7327 -0.4473 C.2 1 noname 0.0190 14 C11 4.2016 -0.9101 0.3814 C.3 1 noname 0.0925 15 O1 2.7084 2.4382 -1.3987 O.2 1 noname -0.2891 16 N2 4.4973 1.6779 0.1091 N.3 1 noname -0.0664 17 C12 4.1722 -1.6731 -0.7464 C.1 1 noname 0.0677 18 C13 5.1525 0.3190 0.1571 C.3 1 noname 0.0481 19 N3 4.1473 -2.3162 -1.6971 N.1 1 noname -0.1927 20 C14 6.2476 0.3184 1.2255 C.3 1 noname -0.0199 21 C15 5.7944 0.0876 -1.2124 C.3 1 noname -0.0199 22 C16 7.2499 1.4358 0.9293 C.3 1 noname -0.0003 23 C17 6.7981 1.2058 -1.5007 C.3 1 noname -0.0003 24 N4 7.6455 1.6866 -0.4358 N.3 1 noname -0.3061 25 C18 7.8919 3.1163 -0.6170 C.3 1 noname -0.0133 26 H1 0.2669 -3.4479 3.4077 H 1 noname 0.0638 27 H2 2.4356 -3.0543 2.1726 H 1 noname 0.0630 28 H3 0.1134 2.6009 1.7536 H 1 noname 0.0436 29 H4 0.9352 2.9673 0.2178 H 1 noname 0.0436 30 H5 -0.5667 2.0120 0.2178 H 1 noname 0.0436 31 H6 4.5593 -1.5976 1.1479 H 1 noname 0.0531 32 H7 4.9663 2.5113 0.4340 H 1 noname 0.1320 33 H8 5.7657 0.5702 2.1702 H 1 noname 0.0299 34 H9 6.7868 -0.6233 1.1229 H 1 noname 0.0299 35 H10 6.3663 -0.8375 -1.1395 H 1 noname 0.0299 36 H11 4.9993 0.1800 -1.9522 H 1 noname 0.0299 37 H12 6.7583 2.3632 1.2232 H 1 noname 0.0431 38 H13 8.1812 1.1365 1.4102 H 1 noname 0.0431 39 H14 7.5065 0.7930 -2.2189 H 1 noname 0.0431 40 H15 6.2031 2.0805 -1.7632 H 1 noname 0.0431 41 H16 7.9748 3.5970 0.3577 H 1 noname 0.0394 42 H17 8.8194 3.2576 -1.1719 H 1 noname 0.0394 43 H18 7.0653 3.5600 -1.1719 H 1 noname 0.0394 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 6 9 2 9 7 10 1 10 7 11 1 11 8 12 1 12 8 9 1 13 10 13 1 14 10 12 2 15 12 14 1 16 13 15 2 17 13 16 1 18 14 17 1 19 14 18 1 20 16 18 1 21 17 19 3 22 18 20 1 23 18 21 1 24 20 22 1 25 21 23 1 26 22 24 1 27 23 24 1 28 24 25 1 29 6 26 1 30 9 27 1 31 11 28 1 32 11 29 1 33 11 30 1 34 14 31 1 35 16 32 1 36 20 33 1 37 20 34 1 38 21 35 1 39 21 36 1 40 22 37 1 41 22 38 1 42 23 39 1 43 23 40 1 44 25 41 1 45 25 42 1 46 25 43 1 @SUBSTRUCTURE 1 noname 1