@MOLECULE 50341214 43 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.1450 -1.2667 3.4863 Cl 1 noname -0.0634 2 C1 4.2415 -1.6198 2.1061 C.2 1 noname 0.0452 3 C2 4.5553 -2.7637 1.2967 C.2 1 noname 0.0546 4 C3 3.1365 -0.7786 1.7132 C.2 1 noname 0.0170 5 F1 5.5501 -3.5290 1.6392 F 1 noname -0.1579 6 C4 3.8017 -3.0833 0.1232 C.2 1 noname 0.0094 7 C5 2.3815 -1.0068 0.4844 C.2 1 noname -0.0118 8 C6 2.7461 -2.2001 -0.2700 C.2 1 noname -0.0129 9 N1 1.4471 -0.0324 0.0008 N.3 1 noname -0.1148 10 C7 0.0313 -0.1428 -0.1105 C.2 1 noname 0.0145 11 C8 2.0611 1.1975 -0.2749 C.2 1 noname 0.1014 12 C9 -0.7757 -1.3454 -0.1938 C.2 1 noname 0.0166 13 C10 -0.7299 1.0904 -0.1672 C.2 1 noname 0.0113 14 O1 3.3052 1.2363 -0.3899 O.2 1 noname -0.2762 15 C11 1.3279 2.3922 -0.4272 C.2 1 noname 0.0510 16 C12 -2.2200 -1.2658 -0.1687 C.2 1 noname 0.0411 17 C13 -0.2477 -2.6107 -0.4317 C.2 1 noname -0.0103 18 C14 -2.1296 1.1354 -0.0680 C.2 1 noname 0.0095 19 C15 -0.0730 2.3338 -0.3228 C.2 1 noname 0.0024 20 N2 -2.8068 -0.0436 -0.0482 N.2 1 noname -0.2435 21 C16 -3.1049 -2.3860 -0.3306 C.2 1 noname -0.0077 22 C17 -1.0462 -3.7475 -0.7487 C.2 1 noname -0.0321 23 C18 -2.4733 -3.6214 -0.6352 C.2 1 noname -0.0270 24 C19 -0.3628 -4.9226 -1.2722 C.2 1 noname -0.0131 25 C20 -0.8995 -6.2495 -1.2149 C.2 1 noname 0.0195 26 C21 0.9165 -4.8584 -1.9398 C.2 1 noname 0.0195 27 N3 -0.2231 -7.3259 -1.7280 N.2 1 noname -0.2336 28 N4 1.5561 -5.9526 -2.4376 N.2 1 noname -0.2336 29 C22 0.9942 -7.1908 -2.3287 C.2 1 noname 0.0804 30 N5 1.6333 -8.2665 -2.8083 N.3 1 noname -0.0809 31 H1 2.8644 0.0529 2.3633 H 1 noname 0.0656 32 H2 4.0264 -3.9780 -0.4573 H 1 noname 0.0654 33 H3 2.1982 -2.4459 -1.1796 H 1 noname 0.0640 34 H4 1.8324 3.3388 -0.6211 H 1 noname 0.0675 35 H5 0.8353 -2.7157 -0.3671 H 1 noname 0.0636 36 H6 -2.6827 2.0726 -0.0072 H 1 noname 0.0846 37 H7 -0.6523 3.2563 -0.3627 H 1 noname 0.0631 38 H8 -4.1870 -2.3038 -0.2288 H 1 noname 0.0645 39 H9 -3.1025 -4.4986 -0.7863 H 1 noname 0.0629 40 H10 -1.8691 -6.4497 -0.7589 H 1 noname 0.0847 41 H11 1.4392 -3.9120 -2.0786 H 1 noname 0.0847 42 H12 1.1221 -9.1187 -2.9890 H 1 noname 0.1273 43 H13 2.6261 -8.2252 -2.9890 H 1 noname 0.1273 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 6 8 2 8 7 9 1 9 7 8 1 10 9 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 11 15 1 16 12 16 1 17 12 17 2 18 13 18 1 19 13 19 1 20 15 19 2 21 16 20 1 22 16 21 2 23 17 22 1 24 18 20 2 25 21 23 1 26 22 24 1 27 22 23 2 28 24 25 2 29 24 26 1 30 25 27 1 31 26 28 2 32 27 29 2 33 28 29 1 34 29 30 1 35 4 31 1 36 6 32 1 37 8 33 1 38 15 34 1 39 17 35 1 40 18 36 1 41 19 37 1 42 21 38 1 43 23 39 1 44 25 40 1 45 26 41 1 46 30 42 1 47 30 43 1 @SUBSTRUCTURE 1 noname 1