@MOLECULE 116103 69 72 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4999 -1.2145 2.9780 Cl 1 noname -0.0713 2 C1 1.8795 -0.7679 3.1231 C.2 1 noname 0.0351 3 C2 1.3962 -0.0947 4.2863 C.2 1 noname 0.0289 4 C3 0.9402 -1.0468 2.0917 C.2 1 noname 0.0134 5 C4 2.3472 0.3520 5.3196 C.2 1 noname 0.0258 6 C5 0.0356 0.2854 4.4869 C.2 1 noname -0.0010 7 C6 -0.4407 -0.6705 2.2304 C.2 1 noname -0.0049 8 O1 2.5554 -0.3301 6.3462 O.2 1 noname -0.2929 9 N1 3.0525 1.6476 5.0962 N.3 1 noname -0.0646 10 C7 -0.8820 0.0010 3.4414 C.2 1 noname -0.0162 11 C8 -1.4058 -0.9555 1.1871 C.2 1 noname 0.0475 12 C9 3.6860 2.0768 6.3758 C.3 1 noname 0.0189 13 C10 2.3708 2.7191 4.2658 C.3 1 noname 0.0189 14 N2 -2.4774 -0.0919 1.1466 N.2 1 noname -0.2227 15 C11 -1.3641 -2.0446 0.2398 C.2 1 noname 0.0402 16 C12 2.7868 3.0274 7.2334 C.3 1 noname 0.0116 17 C13 1.8852 3.9838 5.0296 C.3 1 noname 0.0116 18 C14 -3.5339 -0.2086 0.2928 C.2 1 noname 0.0454 19 C15 -0.4372 -2.9811 0.0897 C.1 1 noname -0.0101 20 C16 -2.4683 -2.1473 -0.6284 C.2 1 noname 0.0369 21 N3 1.6857 3.7102 6.4784 N.3 1 noname -0.2994 22 N4 -3.4972 -1.2560 -0.5794 N.2 1 noname -0.2313 23 C17 0.3889 -3.8450 -0.0778 C.1 1 noname -0.0269 24 C18 -2.5111 -3.2335 -1.6030 C.3 1 noname 0.0467 25 C19 1.3213 4.9496 7.1628 C.3 1 noname 0.0122 26 C20 1.3109 -4.7900 -0.2486 C.2 1 noname -0.0258 27 C21 -3.7494 -4.0961 -1.3512 C.3 1 noname -0.0597 28 C22 0.8443 4.6280 8.5805 C.3 1 noname 0.0259 29 C23 2.5526 -4.7138 0.4571 C.2 1 noname 0.0129 30 C24 1.0885 -5.8996 -1.1314 C.2 1 noname -0.0243 31 N5 0.4798 5.8675 9.2649 N.3 1 noname 0.0007 32 N6 3.4731 -5.7222 0.2448 N.2 1 noname -0.2633 33 C25 2.0538 -6.9294 -1.3350 C.2 1 noname -0.0315 34 S1 -0.0601 5.5035 10.8698 S 1 noname -0.0660 35 C26 3.2665 -6.7929 -0.6030 C.2 1 noname 0.0173 36 O2 -0.2810 6.8570 11.6745 O.2 1 noname -0.1945 37 O3 -1.4302 4.6997 10.7986 O.2 1 noname -0.1945 38 C27 1.1797 4.5029 11.7075 C.3 1 noname 0.0602 39 N7 4.2250 -7.7194 -0.7388 N.3 1 noname -0.1209 40 H1 1.2810 -1.5526 1.1884 H 1 noname 0.0645 41 H2 -0.2907 0.7747 5.4046 H 1 noname 0.0631 42 H3 -1.9232 0.2976 3.5682 H 1 noname 0.0629 43 H4 3.8105 1.1586 6.9499 H 1 noname 0.0449 44 H5 4.5601 2.6554 6.0767 H 1 noname 0.0449 45 H6 3.1397 3.0668 3.5759 H 1 noname 0.0449 46 H7 1.4696 2.2411 3.8815 H 1 noname 0.0449 47 H8 2.2750 2.3953 7.9591 H 1 noname 0.0444 48 H9 3.4323 3.8367 7.5749 H 1 noname 0.0444 49 H10 2.6906 4.7167 4.9803 H 1 noname 0.0444 50 H11 0.8974 4.2327 4.6419 H 1 noname 0.0444 51 H12 -4.3638 0.4979 0.3068 H 1 noname 0.1061 52 H13 -2.6333 -2.7583 -2.5763 H 1 noname 0.0329 53 H14 -1.6344 -3.8498 -1.4036 H 1 noname 0.0329 54 H15 2.2418 5.5270 7.2486 H 1 noname 0.0444 55 H16 0.4717 5.3567 6.6144 H 1 noname 0.0444 56 H17 -3.9047 -4.2043 -0.2778 H 1 noname 0.0234 57 H18 -4.6216 -3.6191 -1.7982 H 1 noname 0.0234 58 H19 -3.6041 -5.0796 -1.7982 H 1 noname 0.0234 59 H20 -0.0762 4.0507 8.4947 H 1 noname 0.0455 60 H21 1.6938 4.2210 9.1288 H 1 noname 0.0455 61 H22 2.7929 -3.9023 1.1439 H 1 noname 0.0853 62 H23 0.1440 -5.9630 -1.6717 H 1 noname 0.0637 63 H24 0.5753 6.7395 8.7643 H 1 noname 0.1439 64 H25 1.8757 -7.7683 -2.0078 H 1 noname 0.0656 65 H26 1.0577 4.6013 12.7862 H 1 noname 0.0440 66 H27 1.0571 3.4582 11.4218 H 1 noname 0.0440 67 H28 2.1749 4.8433 11.4218 H 1 noname 0.0440 68 H29 3.9783 -8.6975 -0.7900 H 1 noname 0.1257 69 H30 5.1942 -7.4397 -0.7900 H 1 noname 0.1257 @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 26 29 2 32 26 30 1 33 28 31 1 34 29 32 1 35 30 33 2 36 31 34 1 37 32 35 2 38 33 35 1 39 34 36 2 40 34 37 2 41 34 38 1 42 35 39 1 43 4 40 1 44 6 41 1 45 10 42 1 46 12 43 1 47 12 44 1 48 13 45 1 49 13 46 1 50 16 47 1 51 16 48 1 52 17 49 1 53 17 50 1 54 18 51 1 55 24 52 1 56 24 53 1 57 25 54 1 58 25 55 1 59 27 56 1 60 27 57 1 61 27 58 1 62 28 59 1 63 28 60 1 64 29 61 1 65 30 62 1 66 31 63 1 67 33 64 1 68 38 65 1 69 38 66 1 70 38 67 1 71 39 68 1 72 39 69 1 @SUBSTRUCTURE 1 noname 1