@MOLECULE 116037 72 76 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.0707 -0.0313 -1.6111 Cl 1 noname -0.0713 2 C1 0.0610 0.5836 -0.4076 C.2 1 noname 0.0350 3 C2 0.3291 1.8447 0.2030 C.2 1 noname 0.0289 4 C3 -1.0817 -0.1388 0.0284 C.2 1 noname 0.0134 5 C4 1.4908 2.6286 -0.2576 C.2 1 noname 0.0252 6 C5 -0.4728 2.3843 1.2513 C.2 1 noname -0.0010 7 C6 -1.9321 0.3871 1.0661 C.2 1 noname -0.0049 8 O1 2.6079 2.4462 0.2727 O.2 1 noname -0.2930 9 N1 1.3481 3.6409 -1.3535 N.3 1 noname -0.0663 10 C7 -1.6182 1.6577 1.6791 C.2 1 noname -0.0162 11 C8 -3.1077 -0.3471 1.4781 C.2 1 noname 0.0475 12 C9 2.3427 4.7402 -1.2076 C.3 1 noname 0.0076 13 C10 0.0057 4.1288 -1.8146 C.3 1 noname 0.0076 14 N2 -4.1547 0.4370 1.9129 N.2 1 noname -0.2227 15 C11 -3.2756 -1.7752 1.4626 C.2 1 noname 0.0402 16 C12 1.9052 5.8520 -0.2110 C.3 1 noname -0.0241 17 C13 -0.6400 5.1992 -0.8937 C.3 1 noname -0.0241 18 C14 -5.3531 -0.0515 2.3358 C.2 1 noname 0.0454 19 C15 -2.4058 -2.7058 1.0992 C.1 1 noname -0.0101 20 C16 -4.5227 -2.2578 1.9003 C.2 1 noname 0.0369 21 C17 0.3666 6.1974 -0.2111 C.3 1 noname 0.0123 22 N3 -5.5015 -1.4091 2.3138 N.2 1 noname -0.2313 23 C18 -1.6392 -3.5792 0.7727 C.1 1 noname -0.0268 24 C19 -4.7705 -3.6966 1.9107 C.3 1 noname 0.0467 25 N4 -0.1387 6.5052 1.1673 N.3 1 noname -0.2956 26 C20 -0.7831 -4.5313 0.4101 C.2 1 noname -0.0250 27 C21 -5.0858 -4.1495 3.3378 C.3 1 noname -0.0597 28 C22 0.2431 7.8775 1.6579 C.3 1 noname 0.0222 29 C23 -0.1829 5.3660 2.1597 C.3 1 noname 0.0222 30 C24 0.4905 -4.1757 -0.1338 C.2 1 noname 0.0133 31 C25 -1.1054 -5.9206 0.5533 C.2 1 noname -0.0239 32 C26 0.5084 7.9519 3.1932 C.3 1 noname 0.0595 33 C27 1.0022 5.4330 3.1523 C.3 1 noname 0.0595 34 N5 1.3422 -5.2049 -0.4923 N.2 1 noname -0.2618 35 C28 -0.2114 -6.9657 0.1768 C.2 1 noname -0.0301 36 O2 1.1883 6.7647 3.7269 O.3 1 noname -0.3786 37 C29 1.0390 -6.5429 -0.3576 C.2 1 noname 0.0185 38 N6 1.9371 -7.4624 -0.7364 N.3 1 noname -0.1129 39 C30 3.1222 -7.2969 0.0095 C.3 1 noname -0.0101 40 H1 -1.3066 -1.0996 -0.4347 H 1 noname 0.0645 41 H2 -0.2147 3.3352 1.7175 H 1 noname 0.0631 42 H3 -2.2482 2.0697 2.4674 H 1 noname 0.0629 43 H4 3.2265 4.2667 -0.7800 H 1 noname 0.0436 44 H5 2.3960 5.2055 -2.1919 H 1 noname 0.0436 45 H6 0.1956 4.6193 -2.7693 H 1 noname 0.0436 46 H7 -0.6435 3.2542 -1.7708 H 1 noname 0.0436 47 H8 2.1175 5.4482 0.7789 H 1 noname 0.0296 48 H9 2.4110 6.7558 -0.5509 H 1 noname 0.0296 49 H10 -1.2595 5.8077 -1.5525 H 1 noname 0.0296 50 H11 -1.0983 4.6378 -0.0795 H 1 noname 0.0296 51 H12 -6.1513 0.6092 2.6740 H 1 noname 0.1061 52 H13 0.3433 7.1020 -0.8187 H 1 noname 0.0468 53 H14 -5.6673 -3.8507 1.3107 H 1 noname 0.0329 54 H15 -3.8310 -4.1647 1.6168 H 1 noname 0.0329 55 H16 -5.0950 -5.2387 3.3796 H 1 noname 0.0234 56 H17 -4.3244 -3.7662 4.0172 H 1 noname 0.0234 57 H18 -6.0625 -3.7662 3.6331 H 1 noname 0.0234 58 H19 1.1916 8.1005 1.1694 H 1 noname 0.0454 59 H20 -0.6294 8.5016 1.4647 H 1 noname 0.0454 60 H21 -1.0912 5.5136 2.7440 H 1 noname 0.0454 61 H22 -0.0528 4.4552 1.5754 H 1 noname 0.0454 62 H23 0.8057 -3.1415 -0.2722 H 1 noname 0.0853 63 H24 -2.0755 -6.1952 0.9677 H 1 noname 0.0637 64 H25 1.2091 8.7705 3.3572 H 1 noname 0.0579 65 H26 -0.4640 7.9599 3.6856 H 1 noname 0.0579 66 H27 0.7481 4.7942 3.9981 H 1 noname 0.0579 67 H28 1.9104 5.2438 2.5799 H 1 noname 0.0579 68 H29 -0.4671 -8.0192 0.2900 H 1 noname 0.0656 69 H30 1.7548 -8.1520 -1.4513 H 1 noname 0.1292 70 H31 2.8892 -7.3295 1.0738 H 1 noname 0.0396 71 H32 3.8198 -8.0982 -0.2343 H 1 noname 0.0396 72 H33 3.5738 -6.3353 -0.2343 H 1 noname 0.0396 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 25 29 1 32 26 30 2 33 26 31 1 34 28 32 1 35 29 33 1 36 30 34 1 37 31 35 2 38 32 36 1 39 33 36 1 40 34 37 2 41 35 37 1 42 37 38 1 43 38 39 1 44 4 40 1 45 6 41 1 46 10 42 1 47 12 43 1 48 12 44 1 49 13 45 1 50 13 46 1 51 16 47 1 52 16 48 1 53 17 49 1 54 17 50 1 55 18 51 1 56 21 52 1 57 24 53 1 58 24 54 1 59 27 55 1 60 27 56 1 61 27 57 1 62 28 58 1 63 28 59 1 64 29 60 1 65 29 61 1 66 30 62 1 67 31 63 1 68 32 64 1 69 32 65 1 70 33 66 1 71 33 67 1 72 35 68 1 73 38 69 1 74 39 70 1 75 39 71 1 76 39 72 1 @SUBSTRUCTURE 1 noname 1