@MOLECULE 51 54 1 SMALL USER_CHARGES @ATOM 1 C1 1.8282 3.4012 4.9483 C.3 1 noname 0.0591 2 C2 1.4188 2.6980 3.7250 C.2 1 noname 0.0951 3 C3 1.0655 3.2591 2.5060 C.2 1 noname 0.0655 4 C4 0.7364 2.2029 1.6713 C.2 1 noname 0.0977 5 N1 0.8915 1.0770 2.3907 N.2 1 noname -0.1442 6 O1 1.3059 1.3571 3.5974 O.3 1 noname -0.3265 7 N2 0.2857 2.3691 0.4012 N.3 1 noname -0.0876 8 C5 -0.0526 1.4372 -0.5323 C.2 1 noname 0.1280 9 O2 -0.7100 1.8802 -1.4991 O.2 1 noname -0.2528 10 N3 0.1912 0.0990 -0.5788 N.3 1 noname -0.1191 11 C6 1.1249 -0.6143 0.1011 C.2 1 noname 0.0030 12 C7 0.7573 -1.7891 0.7993 C.2 1 noname 0.0228 13 C8 1.7467 -2.5678 1.4321 C.2 1 noname 0.0156 14 C9 3.1121 -2.2179 1.3364 C.2 1 noname 0.0134 15 C10 3.4671 -1.0194 0.6861 C.2 1 noname -0.0141 16 C11 2.4832 -0.2218 0.0755 C.2 1 noname -0.0143 17 O3 4.1066 -3.0257 1.8396 O.3 1 noname -0.2010 18 C12 4.3102 -4.1028 1.0071 C.2 1 noname 0.0162 19 C13 3.7659 -5.3729 1.3234 C.2 1 noname 0.0029 20 C14 3.1051 -5.6368 2.5452 C.2 1 noname 0.0232 21 C15 2.4913 -6.8820 2.7809 C.2 1 noname 0.0424 22 C16 2.6068 -7.9123 1.8224 C.2 1 noname 0.0549 23 C17 3.2862 -7.6702 0.6114 C.2 1 noname 0.0344 24 C18 3.8672 -6.4133 0.3604 C.2 1 noname 0.0407 25 N4 4.5292 -6.1939 -0.8060 N.2 1 noname -0.2642 26 C19 5.1134 -5.0082 -1.1039 C.2 1 noname -0.0053 27 C20 5.0271 -3.9369 -0.2002 C.2 1 noname -0.0067 28 O4 2.0385 -9.1370 2.0442 O.3 1 noname -0.2634 29 C21 2.9068 -10.0430 2.7491 C.3 1 noname 0.0424 30 O5 1.8065 -7.0925 3.9486 O.3 1 noname -0.2658 31 C22 0.4350 -6.6565 3.8874 C.3 1 noname 0.0424 32 Cl1 -0.8596 -2.2918 0.9129 Cl 1 noname -0.0721 33 H1 2.0856 2.6728 5.7173 H 1 noname 0.0301 34 H2 2.6954 4.0263 4.7352 H 1 noname 0.0301 35 H3 1.0074 4.0263 5.3001 H 1 noname 0.0301 36 H4 1.0496 4.3195 2.2542 H 1 noname 0.0682 37 H5 0.1872 3.3302 0.1067 H 1 noname 0.1401 38 H6 -0.3990 -0.4355 -1.2002 H 1 noname 0.1385 39 H7 1.4530 -3.4497 2.0013 H 1 noname 0.0666 40 H8 4.5108 -0.7067 0.6552 H 1 noname 0.0650 41 H9 2.7747 0.7044 -0.4197 H 1 noname 0.0640 42 H10 3.0684 -4.8683 3.3173 H 1 noname 0.0659 43 H11 3.3627 -8.4601 -0.1357 H 1 noname 0.0674 44 H12 5.6427 -4.9178 -2.0525 H 1 noname 0.0840 45 H13 5.5107 -2.9882 -0.4330 H 1 noname 0.0666 46 H14 2.7777 -9.9083 3.8231 H 1 noname 0.0535 47 H15 2.6577 -11.0692 2.4791 H 1 noname 0.0535 48 H16 3.9427 -9.8375 2.4791 H 1 noname 0.0535 49 H17 0.0474 -6.5332 4.8986 H 1 noname 0.0535 50 H18 0.3795 -5.7050 3.3585 H 1 noname 0.0535 51 H19 -0.1598 -7.4013 3.3585 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 6 1 6 2 6 1 7 4 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 10 11 1 12 11 12 2 13 12 13 1 14 13 14 2 15 14 15 1 16 15 16 2 17 11 16 1 18 14 17 1 19 17 18 1 20 18 19 2 21 19 20 1 22 20 21 2 23 21 22 1 24 22 23 2 25 23 24 1 26 19 24 1 27 24 25 2 28 25 26 1 29 26 27 2 30 18 27 1 31 22 28 1 32 28 29 1 33 21 30 1 34 30 31 1 35 12 32 1 36 1 33 1 37 1 34 1 38 1 35 1 39 3 36 1 40 7 37 1 41 10 38 1 42 13 39 1 43 15 40 1 44 16 41 1 45 20 42 1 46 23 43 1 47 26 44 1 48 27 45 1 49 29 46 1 50 29 47 1 51 29 48 1 52 31 49 1 53 31 50 1 54 31 51 1 @SUBSTRUCTURE 1 noname 1