@MOLECULE DB04890 52 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.2415 -1.6480 -1.4642 Cl 1 noname -0.0845 2 C1 0.7909 -0.1110 -1.0381 C.2 1 noname -0.0119 3 C2 1.5434 0.0352 0.1737 C.2 1 noname -0.0232 4 C3 0.4857 0.9841 -1.8995 C.2 1 noname -0.0232 5 C4 2.0000 1.3356 0.5355 C.2 1 noname -0.0368 6 C5 0.9512 2.2918 -1.5366 C.2 1 noname -0.0368 7 C6 1.6929 2.4528 -0.3211 C.2 1 noname -0.0357 8 C7 2.1722 3.8114 0.0183 C.3 1 noname 0.1249 9 O1 3.5270 3.9096 0.5217 O.3 1 noname -0.3637 10 C8 1.2395 4.5961 0.8430 C.2 1 noname 0.0182 11 C9 4.4781 3.4627 -0.4985 C.3 1 noname 0.0614 12 N1 0.7014 5.7333 0.2849 N.2 1 noname -0.2402 13 C10 0.8726 4.1778 2.1590 C.2 1 noname -0.0122 14 C11 5.8687 3.1580 0.1564 C.3 1 noname -0.0138 15 C12 4.5021 4.3200 -1.8215 C.3 1 noname -0.0138 16 C13 -0.2276 6.5434 0.9112 C.2 1 noname 0.0006 17 C14 -0.0931 4.9840 2.8259 C.2 1 noname -0.0375 18 C15 7.1336 3.6133 -0.6212 C.3 1 noname 0.0007 19 C16 5.6061 5.3996 -1.8165 C.3 1 noname 0.0007 20 C17 -0.6441 6.1470 2.2164 C.2 1 noname -0.0259 21 N2 6.9583 4.8249 -1.5086 N.3 1 noname -0.3030 22 C18 7.8503 5.8921 -1.0581 C.3 1 noname -0.0013 23 C19 9.3005 5.4103 -1.1332 C.3 1 noname -0.0311 24 C20 10.2340 6.5271 -0.6618 C.3 1 noname 0.0347 25 C21 11.6179 6.0675 -0.7335 C.2 1 noname 0.1348 26 O2 12.5481 6.8293 -0.3916 O.2 1 noname -0.2559 27 O3 11.8929 4.8196 -1.1691 O.3 1 noname -0.2189 28 H1 1.7638 -0.8244 0.8066 H 1 noname 0.0638 29 H2 -0.0888 0.8257 -2.8122 H 1 noname 0.0638 30 H3 2.5741 1.4735 1.4518 H 1 noname 0.0627 31 H4 0.7443 3.1506 -2.1752 H 1 noname 0.0627 32 H5 2.2288 4.2832 -0.9626 H 1 noname 0.0723 33 H6 4.0414 2.5207 -0.8302 H 1 noname 0.0604 34 H7 1.3050 3.2937 2.6277 H 1 noname 0.0642 35 H8 5.8841 3.7359 1.0804 H 1 noname 0.0306 36 H9 5.9375 2.0708 0.1923 H 1 noname 0.0306 37 H10 4.7638 3.6352 -2.6281 H 1 noname 0.0306 38 H11 3.5583 4.8644 -1.8534 H 1 noname 0.0306 39 H12 -0.6060 7.4343 0.4099 H 1 noname 0.0839 40 H13 -0.4187 4.7041 3.8277 H 1 noname 0.0623 41 H14 7.8552 3.9222 0.1351 H 1 noname 0.0431 42 H15 7.3749 2.7987 -1.3041 H 1 noname 0.0431 43 H16 5.6740 5.7834 -2.8344 H 1 noname 0.0431 44 H17 5.3791 6.0765 -0.9928 H 1 noname 0.0431 45 H18 -1.3883 6.7368 2.7516 H 1 noname 0.0638 46 H19 7.7355 6.7030 -1.7774 H 1 noname 0.0430 47 H20 7.6130 6.0580 -0.0072 H 1 noname 0.0430 48 H21 9.3987 4.5947 -0.4168 H 1 noname 0.0285 49 H22 9.5212 5.2397 -2.1869 H 1 noname 0.0285 50 H23 10.1531 7.3471 -1.3754 H 1 noname 0.0373 51 H24 10.0306 6.7021 0.3947 H 1 noname 0.0373 52 H25 12.0210 4.2386 -0.4157 H 1 noname 0.2213 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 8 10 1 11 9 11 1 12 10 12 2 13 10 13 1 14 11 14 1 15 11 15 1 16 12 16 1 17 13 17 2 18 14 18 1 19 15 19 1 20 16 20 2 21 17 20 1 22 18 21 1 23 19 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 2 29 25 27 1 30 3 28 1 31 4 29 1 32 5 30 1 33 6 31 1 34 8 32 1 35 11 33 1 36 13 34 1 37 14 35 1 38 14 36 1 39 15 37 1 40 15 38 1 41 16 39 1 42 17 40 1 43 18 41 1 44 18 42 1 45 19 43 1 46 19 44 1 47 20 45 1 48 22 46 1 49 22 47 1 50 23 48 1 51 23 49 1 52 24 50 1 53 24 51 1 54 27 52 1 @SUBSTRUCTURE 1 noname 1