@MOLECULE 56841552 53 56 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.5365 2.5668 1.1897 Cl 1 noname -0.0838 2 O1 2.6721 -1.7252 2.1792 O.2 1 noname -0.2906 3 N1 1.4063 -0.1046 -0.4049 N.3 1 noname -0.0127 4 N2 3.0359 0.8272 -1.9701 N.2 1 noname -0.2337 5 N3 1.2653 2.9589 -2.1668 N.2 1 noname -0.2267 6 N4 3.8891 -0.2062 1.0636 N.3 1 noname -0.0737 7 N5 4.5435 2.7039 3.2134 N.3 1 noname -0.3080 8 C1 0.2135 0.3447 0.0391 C.2 1 noname -0.0712 9 C2 1.8771 0.8238 -1.2575 C.2 1 noname 0.0851 10 C3 -0.0595 1.6239 -0.5138 C.2 1 noname 0.0040 11 C4 0.9979 1.8927 -1.3594 C.2 1 noname 0.0182 12 C5 2.0371 -1.3131 -0.0448 C.3 1 noname 0.0919 13 C6 3.3807 1.9119 -2.7369 C.2 1 noname 0.0560 14 C7 2.4566 3.0236 -2.8323 C.2 1 noname 0.0133 15 C8 -0.7086 -0.2956 0.9212 C.2 1 noname -0.0371 16 C9 -1.2234 2.3710 -0.1735 C.2 1 noname 0.0019 17 C10 2.8842 -1.0906 1.1234 C.2 1 noname 0.0466 18 C11 4.6909 1.9905 -3.2963 C.2 1 noname -0.0055 19 C12 2.8360 4.2404 -3.4786 C.2 1 noname -0.0118 20 C13 5.0786 3.2258 -3.8885 C.2 1 noname -0.0412 21 C14 4.1675 4.3341 -3.9748 C.2 1 noname -0.0446 22 C15 -1.8946 0.4315 1.2506 C.2 1 noname -0.0181 23 C16 -2.1381 1.7433 0.7288 C.2 1 noname -0.0065 24 C17 4.2914 0.4834 2.2258 C.3 1 noname 0.0155 25 C18 4.1264 1.9889 2.0083 C.3 1 noname 0.0106 26 C19 6.4309 3.3699 -4.4197 C.3 1 noname 0.0002 27 C20 4.6167 5.5826 -4.5840 C.3 1 noname 0.0000 28 C21 4.3859 4.1425 3.0056 C.3 1 noname -0.0136 29 C22 3.7160 2.2810 4.3420 C.3 1 noname -0.0136 30 H1 1.2807 -2.0612 0.1922 H 1 noname 0.0570 31 H2 2.6488 -1.6652 -0.8754 H 1 noname 0.0570 32 H3 -0.5298 -1.2265 1.2981 H 1 noname 0.0643 33 H4 -1.3950 3.3023 -0.5525 H 1 noname 0.0646 34 H5 5.3255 1.1922 -3.2728 H 1 noname 0.0648 35 H6 2.1777 5.0128 -3.5807 H 1 noname 0.0648 36 H7 -2.5833 0.0064 1.8714 H 1 noname 0.0638 37 H8 3.6744 0.1681 3.0673 H 1 noname 0.0446 38 H9 5.3368 0.2593 2.4378 H 1 noname 0.0446 39 H10 4.3398 -0.0404 0.2208 H 1 noname 0.1310 40 H11 3.0810 2.2129 1.7964 H 1 noname 0.0443 41 H12 4.7434 2.3042 1.1669 H 1 noname 0.0443 42 H13 6.5937 2.6309 -5.2043 H 1 noname 0.0280 43 H14 6.5544 4.3712 -4.8323 H 1 noname 0.0280 44 H15 7.1542 3.2150 -3.6191 H 1 noname 0.0280 45 H16 3.9903 5.8123 -5.4459 H 1 noname 0.0280 46 H17 4.5423 6.3898 -3.8554 H 1 noname 0.0280 47 H18 5.6529 5.4777 -4.9056 H 1 noname 0.0280 48 H19 4.6969 4.6756 3.9040 H 1 noname 0.0394 49 H20 3.3404 4.3666 2.7937 H 1 noname 0.0394 50 H21 5.0029 4.4578 2.1642 H 1 noname 0.0394 51 H22 4.0269 2.8141 5.2405 H 1 noname 0.0394 52 H23 2.6705 2.5051 4.1301 H 1 noname 0.0394 53 H24 3.8335 1.2085 4.4970 H 1 noname 0.0394 @BOND 1 1 23 1 2 2 17 2 3 3 8 1 4 3 9 1 5 3 12 1 6 4 9 2 7 4 13 1 8 5 11 2 9 5 14 1 10 6 17 1 11 6 24 1 12 6 39 1 13 7 25 1 14 7 28 1 15 7 29 1 16 8 10 2 17 8 15 1 18 9 11 1 19 10 11 1 20 10 16 1 21 12 17 1 22 12 30 1 23 12 31 1 24 13 14 2 25 13 18 1 26 14 19 1 27 15 22 2 28 15 32 1 29 16 23 2 30 16 33 1 31 18 20 2 32 18 34 1 33 19 21 2 34 19 35 1 35 20 21 1 36 20 26 1 37 21 27 1 38 22 23 1 39 22 36 1 40 24 25 1 41 24 37 1 42 24 38 1 43 25 40 1 44 25 41 1 45 26 42 1 46 26 43 1 47 26 44 1 48 27 45 1 49 27 46 1 50 27 47 1 51 28 48 1 52 28 49 1 53 28 50 1 54 29 51 1 55 29 52 1 56 29 53 1 @SUBSTRUCTURE 1 noname 1