@MOLECULE DB04839 58 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.7386 -1.8836 -0.1278 Cl 1 noname -0.0846 2 C1 1.3161 -0.3003 -0.3727 C.2 1 noname -0.0057 3 C2 0.3538 0.2293 0.3988 C.2 1 noname 0.0049 4 C3 1.9546 0.3898 -1.3347 C.2 1 noname -0.0289 5 C4 0.0878 -0.5391 1.4756 C.2 1 noname 0.0409 6 C5 -0.2396 1.5948 0.1867 C.3 1 noname 0.0010 7 C6 1.6795 1.7718 -1.6837 C.3 1 noname -0.0144 8 C7 -0.7597 -0.0722 2.5531 C.2 1 noname 0.0992 9 C8 0.7132 2.5217 -0.6862 C.3 1 noname -0.0249 10 C9 -0.5045 2.3351 1.5621 C.3 1 noname -0.0208 11 C10 -1.6200 1.3839 -0.5031 C.3 1 noname -0.0549 12 C11 2.9268 2.6718 -1.7628 C.3 1 noname -0.0260 13 O1 -1.4799 -0.8499 3.2157 O.2 1 noname -0.2994 14 C12 -0.7181 1.4673 2.8365 C.3 1 noname 0.0257 15 C13 0.2196 3.8619 -1.3725 C.3 1 noname -0.0484 16 C14 0.6072 2.2325 2.6370 C.3 1 noname -0.0385 17 C15 2.5408 3.9749 -2.4888 C.3 1 noname 0.0078 18 C16 4.1272 2.1922 -2.5714 C.3 1 noname -0.0460 19 C17 1.4376 4.7803 -1.7515 C.3 1 noname -0.0440 20 C18 3.8934 4.6581 -2.6296 C.3 1 noname 0.1411 21 C19 2.0265 3.5161 -3.8548 C.3 1 noname -0.0561 22 C20 4.8729 3.4956 -2.8975 C.3 1 noname -0.0152 23 O2 4.2338 5.2911 -1.4049 O.3 1 noname -0.1971 24 C21 3.9133 5.6742 -3.6779 C.2 1 noname 0.1543 25 C22 5.3986 5.9645 -1.2940 C.2 1 noname 0.1425 26 O3 3.1395 6.6538 -3.6135 O.2 1 noname -0.2884 27 C23 4.8369 5.5460 -4.8014 C.3 1 noname -0.0026 28 O4 5.6982 6.5217 -0.2159 O.2 1 noname -0.2543 29 C24 6.3084 6.0418 -2.4333 C.3 1 noname 0.0221 30 H1 2.7208 -0.1905 -1.8488 H 1 noname 0.0594 31 H2 0.5521 -1.5253 1.4752 H 1 noname 0.0663 32 H3 1.2496 1.5646 -2.6636 H 1 noname 0.0352 33 H4 1.2360 2.8884 0.1972 H 1 noname 0.0318 34 H5 -1.0590 3.1506 1.0978 H 1 noname 0.0319 35 H6 -2.3919 1.2659 0.2575 H 1 noname 0.0240 36 H7 -1.8516 2.2488 -1.1247 H 1 noname 0.0240 37 H8 -1.5826 0.4893 -1.1247 H 1 noname 0.0240 38 H9 3.2372 2.7267 -0.7194 H 1 noname 0.0315 39 H10 -1.4244 1.4232 3.6655 H 1 noname 0.0389 40 H11 -0.2520 3.5753 -2.3125 H 1 noname 0.0270 41 H12 -0.3514 4.4055 -0.6198 H 1 noname 0.0270 42 H13 1.4681 1.6205 2.3678 H 1 noname 0.0277 43 H14 0.7401 3.1147 3.2633 H 1 noname 0.0277 44 H15 4.7583 1.5939 -1.9143 H 1 noname 0.0271 45 H16 3.7566 1.7690 -3.5050 H 1 noname 0.0271 46 H17 1.0652 5.5120 -2.4685 H 1 noname 0.0273 47 H18 1.8807 5.1135 -0.8131 H 1 noname 0.0273 48 H19 2.0129 2.4268 -3.8908 H 1 noname 0.0237 49 H20 1.0171 3.8974 -4.0097 H 1 noname 0.0237 50 H21 2.6829 3.8974 -4.6370 H 1 noname 0.0237 51 H22 5.6899 3.5873 -2.1818 H 1 noname 0.0301 52 H23 5.0835 3.4877 -3.9669 H 1 noname 0.0301 53 H24 5.0094 4.4904 -5.0113 H 1 noname 0.0311 54 H25 4.4079 6.0260 -5.6810 H 1 noname 0.0311 55 H26 5.7829 6.0260 -4.5506 H 1 noname 0.0311 56 H27 6.5688 5.0349 -2.7593 H 1 noname 0.0336 57 H28 5.8224 6.5742 -3.2509 H 1 noname 0.0336 58 H29 7.2133 6.5742 -2.1401 H 1 noname 0.0336 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 2 5 3 6 1 6 7 4 1 7 5 8 1 8 6 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 7 9 1 13 8 13 2 14 8 14 1 15 9 15 1 16 10 16 1 17 10 14 1 18 12 17 1 19 12 18 1 20 14 16 1 21 15 19 1 22 17 20 1 23 17 21 1 24 17 19 1 25 18 22 1 26 20 23 1 27 20 24 1 28 20 22 1 29 23 25 1 30 24 26 2 31 24 27 1 32 25 28 2 33 25 29 1 34 4 30 1 35 5 31 1 36 7 32 1 37 9 33 1 38 10 34 1 39 11 35 1 40 11 36 1 41 11 37 1 42 12 38 1 43 14 39 1 44 15 40 1 45 15 41 1 46 16 42 1 47 16 43 1 48 18 44 1 49 18 45 1 50 19 46 1 51 19 47 1 52 21 48 1 53 21 49 1 54 21 50 1 55 22 51 1 56 22 52 1 57 27 53 1 58 27 54 1 59 27 55 1 60 29 56 1 61 29 57 1 62 29 58 1 @SUBSTRUCTURE 1 noname 1