@MOLECULE 50401255 56 59 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.4847 -8.0608 -1.1449 Cl 1 noname -0.0427 2 C1 2.6499 -6.8515 -0.9838 C.2 1 noname 0.0284 3 N1 3.7859 -6.8818 -1.7440 N.2 1 noname -0.2247 4 C2 2.4608 -5.7948 -0.0598 C.2 1 noname 0.0389 5 C3 4.7705 -5.9211 -1.6459 C.2 1 noname -0.0075 6 N2 1.3078 -5.6321 0.6057 N.3 1 noname 0.0964 7 C4 3.4802 -4.8293 0.0673 C.2 1 noname -0.0129 8 C5 4.6560 -4.8438 -0.7129 C.2 1 noname 0.0059 9 S1 0.1270 -4.6883 -0.1859 S 1 noname -0.1208 10 N3 5.6683 -3.9345 -0.6604 N.3 1 noname 0.0133 11 O1 0.6892 -3.2039 -0.3871 O.2 1 noname -0.1901 12 O2 -0.1973 -5.3311 -1.6125 O.2 1 noname -0.1901 13 N4 -1.3118 -4.5850 0.7646 N.3 1 noname 0.0189 14 C6 6.1803 -2.7809 -0.0847 C.2 1 noname 0.0493 15 C7 -1.9955 -5.9050 0.8362 C.3 1 noname 0.0410 16 C8 -0.8749 -3.8784 2.0101 C.3 1 noname 0.0410 17 N5 7.3960 -2.6486 -0.7254 N.2 1 noname -0.2371 18 C9 5.8103 -1.7788 0.9127 C.2 1 noname 0.0214 19 C10 -2.6130 -6.1716 2.2476 C.3 1 noname 0.0609 20 C11 -0.6729 -4.8450 3.2071 C.3 1 noname 0.0609 21 C12 8.2976 -1.6531 -0.5105 C.2 1 noname 0.0377 22 C13 4.6365 -1.6298 1.7437 C.2 1 noname 0.0829 23 C14 6.7799 -0.7438 1.1157 C.2 1 noname 0.0243 24 O3 -1.7293 -5.8392 3.3668 O.3 1 noname -0.3785 25 C15 8.0120 -0.6502 0.4345 C.2 1 noname 0.0166 26 N6 4.4905 -0.5811 2.6384 N.2 1 noname -0.2163 27 N7 3.6064 -2.5256 1.6857 N.2 1 noname -0.2377 28 O4 8.8780 0.3563 0.6784 O.3 1 noname -0.2727 29 C16 3.3898 -0.4303 3.4273 C.2 1 noname 0.0966 30 C17 2.4876 -2.4072 2.4642 C.2 1 noname 0.0688 31 C18 8.5978 1.4431 -0.1914 C.3 1 noname 0.0424 32 N8 2.3983 -1.3578 3.3233 N.2 1 noname -0.2266 33 N9 3.2863 0.5989 4.2791 N.3 1 noname -0.0771 34 C19 1.4107 -3.3889 2.3740 C.3 1 noname 0.0696 35 H1 5.6354 -6.0128 -2.3030 H 1 noname 0.0857 36 H2 1.3247 -6.1091 1.4958 H 1 noname 0.1517 37 H3 3.3534 -4.0348 0.8027 H 1 noname 0.0658 38 H4 6.3297 -4.2575 -1.3520 H 1 noname 0.1358 39 H5 -2.8240 -5.8385 0.1310 H 1 noname 0.0469 40 H6 -1.2094 -6.6448 0.6852 H 1 noname 0.0469 41 H7 0.1035 -3.4584 1.7770 H 1 noname 0.0469 42 H8 -1.7019 -3.2194 2.2747 H 1 noname 0.0469 43 H9 -3.4586 -5.4928 2.3583 H 1 noname 0.0580 44 H10 -2.7636 -7.2479 2.3309 H 1 noname 0.0580 45 H11 0.2220 -5.4298 2.9940 H 1 noname 0.0580 46 H12 -0.7268 -4.2419 4.1135 H 1 noname 0.0580 47 H13 9.2260 -1.6589 -1.0815 H 1 noname 0.0868 48 H14 6.5627 0.0349 1.8469 H 1 noname 0.0659 49 H15 8.3689 2.3308 0.3983 H 1 noname 0.0535 50 H16 9.4665 1.6387 -0.8201 H 1 noname 0.0535 51 H17 7.7429 1.1942 -0.8201 H 1 noname 0.0535 52 H18 4.1176 1.0744 4.6002 H 1 noname 0.1273 53 H19 2.3770 0.8993 4.6002 H 1 noname 0.1273 54 H20 1.0958 -3.6760 3.3772 H 1 noname 0.0312 55 H21 0.5666 -2.9540 1.8387 H 1 noname 0.0312 56 H22 1.7658 -4.2695 1.8387 H 1 noname 0.0312 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 14 18 1 19 15 19 1 20 16 20 1 21 17 21 1 22 18 22 1 23 18 23 2 24 19 24 1 25 20 24 1 26 21 25 2 27 22 26 2 28 22 27 1 29 23 25 1 30 25 28 1 31 26 29 1 32 27 30 2 33 28 31 1 34 29 32 2 35 29 33 1 36 30 34 1 37 30 32 1 38 5 35 1 39 6 36 1 40 7 37 1 41 10 38 1 42 15 39 1 43 15 40 1 44 16 41 1 45 16 42 1 46 19 43 1 47 19 44 1 48 20 45 1 49 20 46 1 50 21 47 1 51 23 48 1 52 31 49 1 53 31 50 1 54 31 51 1 55 33 52 1 56 33 53 1 57 34 54 1 58 34 55 1 59 34 56 1 @SUBSTRUCTURE 1 noname 1