@MOLECULE 73425538 51 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 9.0966 2.1953 -3.9430 Cl 1 noname -0.0333 2 O1 6.0266 -1.9706 -2.8999 O.3 1 noname -0.2357 3 N1 -2.3290 2.3786 0.9320 N.3 1 noname -0.0904 4 N2 0.7955 -0.6372 -0.0845 N.3 1 noname 0.0224 5 N3 -1.3425 -0.2198 0.3867 N.2 1 noname -0.2283 6 N4 -0.2440 3.2841 0.2152 N.2 1 noname -0.2747 7 N5 1.5052 1.7263 -0.1763 N.2 1 noname -0.2628 8 N6 1.9043 3.9699 -0.4536 N.3 1 noname -0.0796 9 N7 7.8136 -2.0362 -4.3302 N.2 1 noname -0.2153 10 N8 6.8542 1.0092 -2.5416 N.3 1 noname -0.1225 11 N9 9.2457 -0.2611 -4.8850 N.2 1 noname -0.2274 12 N10 9.5616 -2.3590 -5.8417 N.3 1 noname -0.0838 13 C1 -2.6844 3.2866 1.9383 C.3 1 noname 0.0129 14 C2 -4.1656 3.4243 2.3021 C.3 1 noname -0.0359 15 C3 -3.3148 2.3636 3.0147 C.3 1 noname -0.0359 16 C4 1.9137 -1.4477 -0.4000 C.3 1 noname 0.0489 17 C5 3.3451 -0.8969 -0.3752 C.3 1 noname -0.0219 18 C6 4.0583 -1.9439 -1.2955 C.3 1 noname 0.0030 19 C7 1.8340 -1.9469 -1.7554 C.2 1 noname -0.0721 20 C8 3.0177 -2.2886 -2.2281 C.2 1 noname -0.0763 21 C9 -1.1026 2.2611 0.4460 C.2 1 noname 0.0679 22 C10 0.6496 0.7037 -0.0225 C.2 1 noname 0.1215 23 C11 -0.6860 0.9358 0.2483 C.2 1 noname -0.0266 24 C12 5.2367 -1.2491 -1.9601 C.3 1 noname 0.0615 25 C13 -0.4148 -1.1649 0.1813 C.2 1 noname -0.0422 26 C14 1.0385 3.0051 -0.1403 C.2 1 noname 0.0787 27 C15 7.0808 -1.2738 -3.4915 C.2 1 noname 0.0620 28 C16 7.4659 0.1036 -3.3517 C.2 1 noname 0.0452 29 C17 8.5822 0.5854 -4.0770 C.2 1 noname 0.0494 30 C18 8.8746 -1.5534 -5.0196 C.2 1 noname 0.0573 31 H1 -1.9912 4.0438 2.3271 H 1 noname 0.0468 32 H2 -3.5841 1.3425 2.7287 H 1 noname 0.0283 33 H3 -3.0860 2.5546 4.0547 H 1 noname 0.0283 34 H4 -4.8535 3.0591 1.5382 H 1 noname 0.0283 35 H5 -4.4231 4.3134 2.8825 H 1 noname 0.0283 36 H6 1.9278 -2.2990 0.2915 H 1 noname 0.0555 37 H7 3.3666 0.1162 -0.7959 H 1 noname 0.0296 38 H8 3.7844 -0.8561 0.6288 H 1 noname 0.0296 39 H9 4.3899 -2.8304 -0.7344 H 1 noname 0.0370 40 H10 -2.9504 1.6387 0.7674 H 1 noname 0.1300 41 H11 0.9889 -2.0197 -2.2785 H 1 noname 0.0592 42 H12 3.1789 -2.6618 -3.1386 H 1 noname 0.0577 43 H13 4.7865 -0.4034 -2.5078 H 1 noname 0.0578 44 H14 5.8727 -0.9204 -1.1373 H 1 noname 0.0578 45 H15 -0.6049 -2.1694 0.2179 H 1 noname 0.1016 46 H16 2.8696 3.8067 -0.3539 H 1 noname 0.1273 47 H17 1.5802 4.7811 -0.8888 H 1 noname 0.1273 48 H18 6.1954 0.7457 -1.8998 H 1 noname 0.1245 49 H19 6.5096 1.7410 -3.0769 H 1 noname 0.1245 50 H20 9.1705 -3.2465 -5.8261 H 1 noname 0.1273 51 H21 9.5262 -2.0060 -6.7445 H 1 noname 0.1273 @BOND 1 1 29 1 2 2 24 1 3 2 27 1 4 3 13 1 5 3 21 1 6 3 40 1 7 16 4 1 8 4 22 1 9 4 25 1 10 5 23 1 11 5 25 2 12 6 21 1 13 6 26 2 14 7 22 2 15 7 26 1 16 8 26 1 17 8 46 1 18 8 47 1 19 9 27 1 20 9 30 2 21 10 28 1 22 10 48 1 23 10 49 1 24 11 29 2 25 11 30 1 26 12 30 1 27 12 50 1 28 12 51 1 29 13 14 1 30 13 15 1 31 13 31 1 32 14 15 1 33 14 34 1 34 14 35 1 35 15 32 1 36 15 33 1 37 16 17 1 38 16 19 1 39 16 36 1 40 17 18 1 41 17 37 1 42 17 38 1 43 18 20 1 44 18 24 1 45 18 39 1 46 19 20 2 47 19 41 1 48 20 42 1 49 21 23 2 50 22 23 1 51 24 43 1 52 24 44 1 53 25 45 1 54 27 28 2 55 28 29 1 @SUBSTRUCTURE 1 noname 1