@MOLECULE 100552 63 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 -18.3001 -0.6958 2.5865 Cl 1 noname -0.0804 2 C1 -17.4254 0.7336 2.6390 C.2 1 noname 0.0069 3 C2 -16.9735 1.1758 3.9038 C.2 1 noname -0.0049 4 C3 -17.1674 1.4377 1.4402 C.2 1 noname -0.0179 5 C4 -16.2333 2.4027 4.0195 C.2 1 noname 0.0096 6 C5 -16.4471 2.6366 1.4867 C.2 1 noname -0.0064 7 N1 -15.7777 2.9039 5.2545 N.3 1 noname 0.0881 8 C6 -15.9917 3.0925 2.7705 C.2 1 noname -0.0048 9 C7 -15.0923 4.1493 5.2606 C.2 1 noname 0.0787 10 C8 -16.1059 2.1980 6.4731 C.2 1 noname -0.0422 11 C9 -15.2528 4.2946 2.7599 C.2 1 noname 0.0823 12 C10 -14.7974 4.7972 4.0036 C.2 1 noname 0.0839 13 C11 -14.7824 4.9086 6.4927 C.2 1 noname 0.1065 14 C12 -15.0832 1.6086 7.3215 C.2 1 noname -0.0489 15 C13 -17.4795 2.1176 6.9340 C.2 1 noname -0.0489 16 O1 -14.9872 4.8788 1.6722 O.2 1 noname -0.2952 17 C14 -14.0272 6.0629 3.8759 C.3 1 noname 0.0328 18 O2 -14.6924 6.1666 6.4834 O.2 1 noname -0.2557 19 O3 -14.4683 4.3865 7.7313 O.3 1 noname -0.2082 20 C15 -15.3802 1.0692 8.6251 C.2 1 noname -0.0594 21 C16 -17.7983 1.5592 8.2154 C.2 1 noname -0.0594 22 N2 -12.6464 5.7870 3.9846 N.3 1 noname -0.0737 23 C17 -15.1590 4.6748 8.9708 C.3 1 noname 0.0457 24 C18 -16.7431 1.0636 9.0515 C.2 1 noname -0.0622 25 C19 -11.6599 6.7198 4.0301 C.2 1 noname 0.0143 26 O4 -11.9844 7.9385 4.0628 O.2 1 noname -0.2949 27 C20 -10.2793 6.3427 4.0061 C.2 1 noname -0.0129 28 C21 -9.2987 7.3787 4.0666 C.2 1 noname 0.0347 29 C22 -9.8476 4.9761 3.8953 C.2 1 noname -0.0017 30 N3 -7.9913 7.0251 3.9876 N.2 1 noname -0.2520 31 C23 -8.4757 4.6188 3.8136 C.2 1 noname -0.0191 32 C24 -7.5700 5.7246 3.8495 C.2 1 noname 0.0396 33 N4 -6.2338 5.5973 3.6747 N.3 1 noname -0.0937 34 C25 -5.3665 5.3540 4.8125 C.3 1 noname 0.0281 35 C26 -5.7267 5.9332 2.3619 C.3 1 noname 0.0281 36 C27 -4.0416 6.1767 4.7223 C.3 1 noname 0.0599 37 C28 -4.8115 7.1859 2.5132 C.3 1 noname 0.0599 38 O5 -4.1295 7.3136 3.8058 O.3 1 noname -0.3786 39 H1 -17.1946 0.5738 4.7851 H 1 noname 0.0644 40 H2 -17.5229 1.0573 0.4826 H 1 noname 0.0638 41 H3 -16.2502 3.1885 0.5675 H 1 noname 0.0631 42 H4 -14.0534 1.5697 6.9664 H 1 noname 0.0629 43 H5 -18.2895 2.4848 6.3038 H 1 noname 0.0629 44 H6 -14.1770 6.4405 2.8645 H 1 noname 0.0485 45 H7 -14.2747 6.6885 4.7335 H 1 noname 0.0485 46 H8 -14.5951 0.6760 9.2711 H 1 noname 0.0622 47 H9 -18.8343 1.5118 8.5511 H 1 noname 0.0622 48 H10 -12.3335 4.8280 4.0349 H 1 noname 0.1317 49 H11 -15.4320 3.7401 9.4605 H 1 noname 0.0536 50 H12 -14.5052 5.2507 9.6257 H 1 noname 0.0536 51 H13 -16.0600 5.2507 8.7592 H 1 noname 0.0536 52 H14 -16.9840 0.6714 10.0396 H 1 noname 0.0622 53 H15 -9.5470 8.4347 4.1726 H 1 noname 0.0848 54 H16 -10.5903 4.1786 3.8723 H 1 noname 0.0632 55 H17 -8.1458 3.5833 3.7303 H 1 noname 0.0656 56 H18 -5.9244 5.7217 5.6736 H 1 noname 0.0459 57 H19 -5.1038 4.2984 4.7436 H 1 noname 0.0459 58 H20 -5.1071 5.0901 2.0564 H 1 noname 0.0459 59 H21 -6.5969 6.2133 1.7682 H 1 noname 0.0459 60 H22 -3.8725 6.6234 5.7021 H 1 noname 0.0580 61 H23 -3.2867 5.5246 4.2830 H 1 noname 0.0580 62 H24 -4.0022 7.0712 1.7921 H 1 noname 0.0580 63 H25 -5.4640 8.0578 2.4660 H 1 noname 0.0580 @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 10 15 1 16 11 16 2 17 11 12 1 18 12 17 1 19 13 18 2 20 13 19 1 21 14 20 1 22 15 21 2 23 17 22 1 24 19 23 1 25 20 24 2 26 21 24 1 27 22 25 1 28 25 26 2 29 25 27 1 30 27 28 2 31 27 29 1 32 28 30 1 33 29 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 33 34 1 38 33 35 1 39 34 36 1 40 35 37 1 41 36 38 1 42 37 38 1 43 3 39 1 44 4 40 1 45 6 41 1 46 14 42 1 47 15 43 1 48 17 44 1 49 17 45 1 50 20 46 1 51 21 47 1 52 22 48 1 53 23 49 1 54 23 50 1 55 23 51 1 56 24 52 1 57 28 53 1 58 29 54 1 59 31 55 1 60 34 56 1 61 34 57 1 62 35 58 1 63 35 59 1 64 36 60 1 65 36 61 1 66 37 62 1 67 37 63 1 @SUBSTRUCTURE 1 noname 1