@MOLECULE 50315457 67 71 1 SMALL USER_CHARGES @ATOM 1 O1 -3.2755 8.5152 4.1938 O.2 1 noname -0.2792 2 C1 -3.3687 9.0771 3.0811 C.2 1 noname 0.1082 3 C2 -4.4349 9.8695 2.4990 C.2 1 noname 0.0287 4 C3 -2.4510 9.1417 1.9724 C.2 1 noname 0.0597 5 C4 -5.6527 10.3110 3.0902 C.2 1 noname 0.0574 6 C5 -4.1033 10.1661 1.1609 C.2 1 noname 0.0608 7 O2 -2.8969 9.6806 0.8222 O.3 1 noname -0.1810 8 C6 -1.1849 8.7180 2.1226 C.2 1 noname 0.0257 9 O3 -5.9559 10.0446 4.3784 O.3 1 noname -0.2747 10 C7 -6.5365 11.0514 2.2461 C.2 1 noname 0.0003 11 C8 -4.9795 10.8939 0.3061 C.2 1 noname 0.0030 12 C9 -0.1271 8.8662 1.2580 C.2 1 noname -0.0300 13 C10 -6.2103 11.3307 0.8801 C.2 1 noname 0.0353 14 C11 1.1555 8.3184 1.3732 C.2 1 noname -0.0182 15 C12 -0.0613 9.7652 0.1850 C.2 1 noname -0.0937 16 O4 -7.0858 12.0216 0.1194 O.3 1 noname -0.2805 17 C13 1.9735 8.9309 0.3837 C.2 1 noname -0.0893 18 C14 1.6733 7.3829 2.3084 C.2 1 noname -0.0031 19 N1 1.1911 9.8037 -0.3035 N.3 1 noname -0.0628 20 C15 3.3641 8.6211 0.2737 C.2 1 noname -0.0312 21 C16 3.0611 7.0801 2.2093 C.2 1 noname 0.0096 22 C17 1.5632 10.7054 -1.3328 C.3 1 noname -0.0606 23 C18 3.8929 7.6834 1.2117 C.2 1 noname -0.0155 24 O5 3.6067 6.2022 3.0776 O.3 1 noname -0.2765 25 C19 1.1525 10.0831 -2.6653 C.3 1 noname -0.0241 26 C20 4.0770 6.8987 4.2222 C.3 1 noname 0.0423 27 C21 1.7985 10.7745 -3.8647 C.3 1 noname -0.0002 28 N2 1.6835 9.9030 -5.0660 N.3 1 noname -0.3006 29 C22 1.8287 10.7970 -6.2768 C.3 1 noname 0.0111 30 C23 2.5436 8.6324 -5.0159 C.3 1 noname 0.0111 31 C24 2.6007 10.2017 -7.4804 C.3 1 noname 0.0112 32 C25 3.9034 8.7772 -5.7515 C.3 1 noname 0.0112 33 N3 3.7718 9.3232 -7.1261 N.3 1 noname -0.2984 34 C26 5.0151 9.9920 -7.5059 C.3 1 noname 0.0216 35 C27 5.0127 10.2554 -9.0131 C.3 1 noname 0.0559 36 O6 6.2203 10.9050 -9.3820 O.3 1 noname -0.3949 37 H1 -0.9932 8.1911 3.0574 H 1 noname 0.0658 38 H2 -5.9868 9.0941 4.5099 H 1 noname 0.2182 39 H3 -7.4812 11.4114 2.6535 H 1 noname 0.0677 40 H4 -4.7219 11.1054 -0.7317 H 1 noname 0.0678 41 H5 -0.8810 10.3596 -0.2188 H 1 noname 0.0798 42 H6 -7.6936 12.5014 0.6869 H 1 noname 0.2181 43 H7 1.0379 6.9206 3.0639 H 1 noname 0.0657 44 H8 3.9925 9.0787 -0.4904 H 1 noname 0.0643 45 H9 0.9655 11.6031 -1.1743 H 1 noname 0.0473 46 H10 2.6512 10.7625 -1.3012 H 1 noname 0.0473 47 H11 4.9505 7.4235 1.1655 H 1 noname 0.0650 48 H12 1.5439 9.0658 -2.6564 H 1 noname 0.0296 49 H13 0.0802 10.2537 -2.7601 H 1 noname 0.0296 50 H14 4.3890 6.1813 4.9813 H 1 noname 0.0535 51 H15 4.9248 7.5246 3.9437 H 1 noname 0.0535 52 H16 3.2784 7.5246 4.6202 H 1 noname 0.0535 53 H17 1.2104 11.6673 -4.0771 H 1 noname 0.0431 54 H18 2.8638 10.8616 -3.6510 H 1 noname 0.0431 55 H19 0.8095 10.9576 -6.6284 H 1 noname 0.0443 56 H20 2.4250 11.6410 -5.9301 H 1 noname 0.0443 57 H21 2.7832 8.4796 -3.9636 H 1 noname 0.0443 58 H22 1.9826 7.8745 -5.5627 H 1 noname 0.0443 59 H23 1.8994 9.5423 -7.9918 H 1 noname 0.0443 60 H24 3.0355 11.0501 -8.0088 H 1 noname 0.0443 61 H25 4.4800 9.5226 -5.2037 H 1 noname 0.0443 62 H26 4.2994 7.7702 -5.8826 H 1 noname 0.0443 63 H27 5.0016 10.9590 -7.0031 H 1 noname 0.0454 64 H28 5.8144 9.2807 -7.2978 H 1 noname 0.0454 65 H29 5.0324 9.2929 -9.5241 H 1 noname 0.0576 66 H30 4.2197 10.9712 -9.2295 H 1 noname 0.0576 67 H31 6.6996 11.1628 -8.5911 H 1 noname 0.2100 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 17 20 1 22 17 19 1 23 18 21 2 24 19 22 1 25 20 23 2 26 21 24 1 27 21 23 1 28 22 25 1 29 24 26 1 30 25 27 1 31 27 28 1 32 28 29 1 33 28 30 1 34 29 31 1 35 30 32 1 36 31 33 1 37 32 33 1 38 33 34 1 39 34 35 1 40 35 36 1 41 8 37 1 42 9 38 1 43 10 39 1 44 11 40 1 45 15 41 1 46 16 42 1 47 18 43 1 48 20 44 1 49 22 45 1 50 22 46 1 51 23 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 26 51 1 56 26 52 1 57 27 53 1 58 27 54 1 59 29 55 1 60 29 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 32 61 1 66 32 62 1 67 34 63 1 68 34 64 1 69 35 65 1 70 35 66 1 71 36 67 1 @SUBSTRUCTURE 1 noname 1