@MOLECULE DB04930 46 48 1 SMALL USER_CHARGES @ATOM 1 Cl1 -8.2810 -1.0123 1.4161 Cl 1 noname -0.0580 2 C1 -7.0441 -1.9610 1.9780 C.2 1 noname 0.0275 3 Cl2 -7.2427 -3.6025 2.0867 Cl 1 noname -0.0580 4 C2 -5.8920 -1.4050 2.3418 C.2 1 noname -0.0009 5 C3 -5.7206 0.0116 2.2480 C.3 1 noname -0.0020 6 C4 -4.3164 0.3881 2.7247 C.3 1 noname -0.0154 7 C5 -5.5188 0.5947 3.6480 C.3 1 noname 0.0577 8 C6 -3.5636 -0.8765 3.1429 C.3 1 noname -0.0585 9 C7 -3.6700 1.5700 1.9993 C.3 1 noname -0.0585 10 C8 -5.8966 2.0050 3.6469 C.2 1 noname 0.1435 11 O1 -6.3088 2.5408 2.5955 O.2 1 noname -0.2523 12 O2 -5.8007 2.7303 4.7815 O.3 1 noname -0.2025 13 C9 -6.1682 4.1020 4.7804 C.3 1 noname 0.0816 14 C10 -5.9756 4.6584 6.1164 C.2 1 noname -0.0319 15 C11 -4.7129 4.6495 6.6976 C.2 1 noname -0.0119 16 C12 -7.0548 5.1971 6.8071 C.2 1 noname -0.0557 17 C13 -4.5296 5.1792 7.9696 C.2 1 noname 0.0071 18 C14 -6.8714 5.7269 8.0791 C.2 1 noname -0.0470 19 O3 -3.3033 5.1705 8.5340 O.3 1 noname -0.2044 20 C15 -5.6088 5.7179 8.6603 C.2 1 noname -0.0230 21 C16 -3.1374 4.0271 9.2323 C.2 1 noname 0.0034 22 C17 -1.9445 3.7907 9.9055 C.2 1 noname -0.0242 23 C18 -4.1595 3.0862 9.2780 C.2 1 noname -0.0242 24 C19 -1.7737 2.6134 10.6244 C.2 1 noname -0.0507 25 C20 -3.9887 1.9088 9.9969 C.2 1 noname -0.0507 26 C21 -2.7958 1.6724 10.6701 C.2 1 noname -0.0682 27 H1 -5.1188 -2.0834 2.7025 H 1 noname 0.0604 28 H2 -6.3512 0.2124 1.3819 H 1 noname 0.0361 29 H3 -5.7919 0.3225 4.6675 H 1 noname 0.0421 30 H4 -3.5285 -0.9355 4.2307 H 1 noname 0.0236 31 H5 -4.0777 -1.7527 2.7480 H 1 noname 0.0236 32 H6 -2.5482 -0.8423 2.7480 H 1 noname 0.0236 33 H7 -3.2827 2.2781 2.7318 H 1 noname 0.0236 34 H8 -2.8526 1.2099 1.3746 H 1 noname 0.0236 35 H9 -4.4142 2.0640 1.3746 H 1 noname 0.0236 36 H10 -5.4664 4.6061 4.1159 H 1 noname 0.0624 37 H11 -7.2370 4.1321 4.5686 H 1 noname 0.0624 38 H12 -3.8666 4.2270 6.1560 H 1 noname 0.0654 39 H13 -8.0449 5.2041 6.3514 H 1 noname 0.0626 40 H14 -7.7178 6.1493 8.6207 H 1 noname 0.0623 41 H15 -5.4650 6.1334 9.6577 H 1 noname 0.0650 42 H16 -1.1430 4.5285 9.8696 H 1 noname 0.0650 43 H17 -5.0949 3.2715 8.7501 H 1 noname 0.0650 44 H18 -0.8383 2.4280 11.1523 H 1 noname 0.0623 45 H19 -4.7902 1.1710 10.0327 H 1 noname 0.0623 46 H20 -2.6618 0.7492 11.2338 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 4 5 1 5 5 6 1 6 5 7 1 7 6 8 1 8 6 9 1 9 6 7 1 10 7 10 1 11 10 11 2 12 10 12 1 13 12 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 2 19 17 19 1 20 17 20 2 21 18 20 1 22 19 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 25 26 1 29 4 27 1 30 5 28 1 31 7 29 1 32 8 30 1 33 8 31 1 34 8 32 1 35 9 33 1 36 9 34 1 37 9 35 1 38 13 36 1 39 13 37 1 40 15 38 1 41 16 39 1 42 18 40 1 43 20 41 1 44 22 42 1 45 23 43 1 46 24 44 1 47 25 45 1 48 26 46 1 @SUBSTRUCTURE 1 noname 1