@MOLECULE 100629 59 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 -10.4955 9.7494 -7.1958 Cl 1 noname -0.0805 2 C1 -10.7057 8.8018 -5.8161 C.2 1 noname 0.0058 3 C2 -9.8807 7.6625 -5.6020 C.2 1 noname -0.0078 4 C3 -11.7049 9.1398 -4.8682 C.2 1 noname -0.0205 5 C4 -10.0544 6.7983 -4.4655 C.2 1 noname 0.0082 6 C5 -11.8907 8.3697 -3.6877 C.2 1 noname -0.0076 7 N1 -9.3259 5.5953 -4.2891 N.3 1 noname 0.0627 8 C6 -11.0588 7.2272 -3.5013 C.2 1 noname -0.0077 9 C7 -8.3627 5.0564 -5.1952 C.2 1 noname -0.0433 10 C8 -9.5722 4.8827 -3.1367 C.2 1 noname -0.0260 11 C9 -11.2482 6.4580 -2.3415 C.2 1 noname 0.0723 12 C10 -8.5734 5.1585 -6.6222 C.2 1 noname -0.0523 13 C11 -7.1184 4.4321 -4.7708 C.2 1 noname -0.0523 14 C12 -10.4911 5.2840 -2.1496 C.2 1 noname 0.0370 15 O1 -12.0846 6.8126 -1.4830 O.2 1 noname -0.2968 16 C13 -7.5757 4.8083 -7.5842 C.2 1 noname -0.0602 17 C14 -6.1052 4.0411 -5.6996 C.2 1 noname -0.0602 18 C15 -10.6142 4.5001 -0.9280 C.3 1 noname 0.0329 19 C16 -6.3548 4.2592 -7.0903 C.2 1 noname -0.0654 20 N2 -9.6453 5.0661 -0.0005 N.3 1 noname -0.0697 21 C17 -9.9046 4.3807 1.2413 C.2 1 noname -0.0384 22 O2 -10.8039 3.5477 1.4860 O.2 1 noname -0.2931 23 N3 -8.8801 4.8807 2.1436 N.3 1 noname -0.0706 24 C18 -8.9413 4.2786 3.4728 C.3 1 noname 0.0153 25 C19 -8.7765 2.7058 3.5268 C.3 1 noname -0.0365 26 C20 -7.8677 5.1272 4.2111 C.3 1 noname -0.0365 27 C21 -7.8586 2.2028 4.6720 C.3 1 noname -0.0396 28 C22 -6.4836 4.4236 4.2572 C.3 1 noname -0.0396 29 C23 -6.4948 2.9537 4.7871 C.3 1 noname 0.0452 30 C24 -6.0437 2.9335 6.1756 C.2 1 noname 0.1406 31 O3 -4.9524 2.4002 6.4705 O.2 1 noname -0.2533 32 O4 -6.8054 3.4908 7.1409 O.3 1 noname -0.2087 33 C25 -6.3667 3.4711 8.4913 C.3 1 noname 0.0453 34 H1 -9.0959 7.4463 -6.3269 H 1 noname 0.0644 35 H2 -12.3409 10.0062 -5.0502 H 1 noname 0.0638 36 H3 -12.6449 8.6456 -2.9507 H 1 noname 0.0631 37 H4 -9.0132 3.9571 -2.9995 H 1 noname 0.0634 38 H5 -9.5338 5.5180 -6.9918 H 1 noname 0.0629 39 H6 -6.9373 4.2494 -3.7115 H 1 noname 0.0629 40 H7 -7.7392 4.9541 -8.6520 H 1 noname 0.0622 41 H8 -5.1728 3.5913 -5.3585 H 1 noname 0.0622 42 H9 -11.6077 4.6822 -0.5182 H 1 noname 0.0485 43 H10 -10.2967 3.4826 -1.1558 H 1 noname 0.0485 44 H11 -5.5780 3.9944 -7.8077 H 1 noname 0.0622 45 H12 -8.9489 5.7756 -0.1787 H 1 noname 0.1327 46 H13 -8.1968 5.5743 1.8748 H 1 noname 0.1326 47 H14 -9.9449 4.3730 3.8874 H 1 noname 0.0469 48 H15 -9.7650 2.3049 3.7511 H 1 noname 0.0283 49 H16 -8.2698 2.4221 2.6043 H 1 noname 0.0283 50 H17 -7.7294 6.0281 3.6132 H 1 noname 0.0283 51 H18 -8.2019 5.2056 5.2456 H 1 noname 0.0283 52 H19 -8.3963 2.4206 5.5948 H 1 noname 0.0275 53 H20 -7.6098 1.1728 4.4164 H 1 noname 0.0275 54 H21 -6.1579 4.3585 3.2190 H 1 noname 0.0275 55 H22 -5.8952 4.9908 4.9784 H 1 noname 0.0275 56 H23 -5.7730 2.3943 4.1920 H 1 noname 0.0409 57 H24 -6.2588 2.4386 8.8233 H 1 noname 0.0536 58 H25 -5.4058 3.9799 8.5686 H 1 noname 0.0536 59 H26 -7.0987 3.9799 9.1186 H 1 noname 0.0536 @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 24 23 1 27 24 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 29 27 1 32 28 29 1 33 29 30 1 34 30 31 2 35 30 32 1 36 32 33 1 37 3 34 1 38 4 35 1 39 6 36 1 40 10 37 1 41 12 38 1 42 13 39 1 43 16 40 1 44 17 41 1 45 18 42 1 46 18 43 1 47 19 44 1 48 20 45 1 49 23 46 1 50 24 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 26 51 1 55 27 52 1 56 27 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 33 57 1 61 33 58 1 62 33 59 1 @SUBSTRUCTURE 1 noname 1