@MOLECULE 100628 49 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.9692 1.5301 3.9585 Cl 1 noname -0.0805 2 C1 3.4149 1.1529 3.4218 C.2 1 noname 0.0058 3 C2 2.4048 0.8073 4.3654 C.2 1 noname -0.0078 4 C3 3.1214 1.1820 2.0295 C.2 1 noname -0.0205 5 C4 1.0773 0.4369 3.9328 C.2 1 noname 0.0082 6 C5 1.8309 0.8603 1.5343 C.2 1 noname -0.0076 7 N1 0.0531 0.0135 4.8093 N.3 1 noname 0.0627 8 C6 0.8470 0.4768 2.4893 C.2 1 noname -0.0077 9 C7 0.1497 -0.0757 6.2227 C.2 1 noname -0.0433 10 C8 -1.1511 -0.3823 4.2481 C.2 1 noname -0.0260 11 C9 -0.4024 0.0893 1.9871 C.2 1 noname 0.0723 12 C10 -0.8500 0.4797 7.1206 C.2 1 noname -0.0523 13 C11 1.2674 -0.7810 6.8158 C.2 1 noname -0.0523 14 C12 -1.4156 -0.3282 2.8628 C.2 1 noname 0.0370 15 O1 -0.6146 0.1157 0.7555 O.2 1 noname -0.2968 16 C13 -0.7555 0.3098 8.5383 C.2 1 noname -0.0602 17 C14 1.3955 -0.9489 8.2289 C.2 1 noname -0.0602 18 C15 -2.7579 -0.5535 2.3095 C.3 1 noname 0.0330 19 C16 0.3668 -0.4007 9.0613 C.2 1 noname -0.0654 20 N2 -3.4611 0.7401 2.4102 N.3 1 noname -0.0685 21 C17 -4.8318 0.7412 1.8557 C.2 1 noname -0.0344 22 O2 -5.3709 -0.3021 1.4274 O.2 1 noname -0.2917 23 N3 -5.5286 2.0435 1.8358 N.3 1 noname -0.0611 24 C18 -7.0078 1.9509 1.6979 C.3 1 noname 0.0196 25 C19 -4.8145 3.2975 2.2216 C.3 1 noname 0.0196 26 C20 -7.7868 3.2753 1.9454 C.3 1 noname 0.0086 27 C21 -5.5374 4.5444 1.6467 C.3 1 noname 0.0086 28 N4 -7.0020 4.5486 1.9477 N.3 1 noname -0.3141 29 H1 2.6497 0.8264 5.4273 H 1 noname 0.0644 30 H2 3.9053 1.4579 1.3241 H 1 noname 0.0638 31 H3 1.6057 0.9056 0.4688 H 1 noname 0.0631 32 H4 -1.9222 -0.7515 4.9243 H 1 noname 0.0634 33 H5 -1.6947 1.0395 6.7191 H 1 noname 0.0629 34 H6 2.0417 -1.2015 6.1741 H 1 noname 0.0629 35 H7 -1.5197 0.7118 9.2036 H 1 noname 0.0622 36 H8 2.2478 -1.4766 8.6569 H 1 noname 0.0622 37 H9 -2.6405 -0.7830 1.2504 H 1 noname 0.0485 38 H10 -3.2682 -1.2578 2.9664 H 1 noname 0.0485 39 H11 0.4413 -0.5300 10.1410 H 1 noname 0.0622 40 H12 -3.0385 1.5583 2.8249 H 1 noname 0.1327 41 H13 -7.1703 1.6899 0.6522 H 1 noname 0.0449 42 H14 -7.3145 1.2626 2.4855 H 1 noname 0.0449 43 H15 -4.8854 3.3572 3.3077 H 1 noname 0.0449 44 H16 -3.8376 3.2424 1.7414 H 1 noname 0.0449 45 H17 -8.4676 3.3825 1.1009 H 1 noname 0.0441 46 H18 -8.1823 3.2033 2.9585 H 1 noname 0.0441 47 H19 -5.1319 5.4117 2.1678 H 1 noname 0.0441 48 H20 -5.4649 4.4778 0.5611 H 1 noname 0.0441 49 H21 -7.4663 5.4213 2.1550 H 1 noname 0.1223 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 2 13 9 13 1 14 10 14 2 15 11 15 2 16 11 14 1 17 12 16 1 18 13 17 2 19 14 18 1 20 16 19 2 21 17 19 1 22 18 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 23 24 1 27 23 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 27 28 1 32 3 29 1 33 4 30 1 34 6 31 1 35 10 32 1 36 12 33 1 37 13 34 1 38 16 35 1 39 17 36 1 40 18 37 1 41 18 38 1 42 19 39 1 43 20 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 28 49 1 @SUBSTRUCTURE 1 noname 1