@MOLECULE 21050 79 83 1 SMALL USER_CHARGES @ATOM 1 O1 2.2815 2.6331 -2.6754 O.2 1 noname -0.2565 2 C1 3.1438 2.8874 -1.8070 C.2 1 noname 0.1080 3 O2 4.1518 1.9616 -1.3733 O.3 1 noname -0.2021 4 C2 3.2518 4.1493 -1.1134 C.2 1 noname 0.0736 5 C3 5.4165 2.5014 -1.7811 C.3 1 noname 0.1011 6 C4 2.0693 4.4459 -0.5633 C.2 1 noname -0.0598 7 C5 4.6055 4.7979 -1.1770 C.3 1 noname 0.0695 8 C6 5.8277 3.7862 -0.9114 C.3 1 noname 0.0354 9 C7 6.3235 1.3146 -2.1846 C.3 1 noname 0.0741 10 N1 1.5564 5.4858 0.0867 N.3 1 noname -0.1249 11 C8 4.8226 6.0828 -0.3193 C.2 1 noname 0.1807 12 C9 6.0806 3.6278 0.5769 C.2 1 noname 0.0030 13 C10 7.0767 4.4072 -1.6231 C.3 1 noname -0.0521 14 O3 5.7215 0.6013 -3.2548 O.3 1 noname -0.3818 15 N2 2.0093 6.7387 0.2255 N.3 1 noname -0.2180 16 C11 0.1580 5.5086 -0.0920 C.3 1 noname 0.0065 17 O4 4.9144 7.2378 -0.7885 O.2 1 noname -0.2689 18 C12 4.9090 5.7441 1.1785 C.2 1 noname 0.1418 19 C13 5.5697 4.4813 1.5432 C.2 1 noname 0.0646 20 C14 7.0207 2.6030 1.0857 C.3 1 noname 0.0903 21 C15 6.5539 -0.4879 -3.6251 C.3 1 noname 0.0357 22 C16 1.1112 7.4848 1.0778 C.3 1 noname 0.0163 23 C17 1.9918 7.5361 -1.0008 C.3 1 noname 0.0140 24 O5 4.4382 6.5087 2.0481 O.2 1 noname -0.2743 25 C18 5.6452 4.2485 3.0277 C.3 1 noname -0.0041 26 O6 7.7589 1.7577 0.2324 O.3 1 noname -0.2023 27 C19 6.4833 1.8643 2.3218 C.3 1 noname -0.0136 28 C20 1.6708 8.8882 0.9583 C.3 1 noname -0.0287 29 C21 2.1922 8.9645 -0.4809 C.3 1 noname -0.0351 30 C22 6.3190 2.8979 3.4760 C.3 1 noname 0.0033 31 C23 4.2962 4.3249 3.8005 C.3 1 noname -0.0431 32 C24 9.1083 1.7753 0.2671 C.2 1 noname 0.1405 33 C25 0.5430 9.9047 1.1467 C.3 1 noname -0.0612 34 C26 5.3569 2.2247 4.4967 C.3 1 noname 0.0602 35 C27 7.7252 3.2184 4.0625 C.3 1 noname -0.0565 36 C28 4.2003 3.1754 4.7978 C.3 1 noname -0.0258 37 O7 9.7628 1.0259 -0.4895 O.2 1 noname -0.2548 38 C29 9.8032 2.6698 1.1883 C.3 1 noname 0.0221 39 O8 5.9039 1.8167 5.7534 O.3 1 noname -0.3924 40 H1 5.3571 2.9923 -2.7525 H 1 noname 0.0643 41 H2 1.3433 3.6401 -0.6716 H 1 noname 0.0771 42 H3 4.5306 5.1258 -2.2138 H 1 noname 0.0450 43 H4 7.2503 1.7173 -2.5932 H 1 noname 0.0594 44 H5 6.3550 0.6112 -1.3525 H 1 noname 0.0594 45 H6 7.7847 4.7592 -0.8729 H 1 noname 0.0241 46 H7 7.5535 3.6503 -2.2460 H 1 noname 0.0241 47 H8 6.7612 5.2442 -2.2460 H 1 noname 0.0241 48 H9 -0.3326 5.5166 0.8813 H 1 noname 0.0413 49 H10 -0.1227 6.4033 -0.6478 H 1 noname 0.0413 50 H11 -0.1518 4.6236 -0.6478 H 1 noname 0.0413 51 H12 7.8821 3.2545 1.2327 H 1 noname 0.0658 52 H13 6.9297 -0.9795 -2.7277 H 1 noname 0.0529 53 H14 5.9784 -1.2005 -4.2159 H 1 noname 0.0529 54 H15 7.3927 -0.1197 -4.2159 H 1 noname 0.0529 55 H16 0.1212 7.4559 0.6228 H 1 noname 0.0448 56 H17 1.2522 7.1307 2.0991 H 1 noname 0.0448 57 H18 2.8634 7.2500 -1.5896 H 1 noname 0.0445 58 H19 0.9933 7.4543 -1.4301 H 1 noname 0.0445 59 H20 6.2696 5.1146 3.2468 H 1 noname 0.0360 60 H21 5.4867 1.5048 2.0654 H 1 noname 0.0303 61 H22 7.2554 1.1583 2.6273 H 1 noname 0.0303 62 H23 2.4393 9.0928 1.7038 H 1 noname 0.0314 63 H24 3.2631 9.1641 -0.4430 H 1 noname 0.0283 64 H25 1.5342 9.6257 -1.0448 H 1 noname 0.0283 65 H26 4.3181 5.2410 4.3907 H 1 noname 0.0274 66 H27 3.5016 4.1648 3.0718 H 1 noname 0.0274 67 H28 0.3692 10.0614 2.2113 H 1 noname 0.0234 68 H29 0.8240 10.8496 0.6816 H 1 noname 0.0234 69 H30 -0.3677 9.5274 0.6816 H 1 noname 0.0234 70 H31 5.0775 1.2611 4.0708 H 1 noname 0.0606 71 H32 7.6759 3.2071 5.1513 H 1 noname 0.0237 72 H33 8.4398 2.4685 3.7234 H 1 noname 0.0237 73 H34 8.0442 4.2039 3.7234 H 1 noname 0.0237 74 H35 4.3728 3.5925 5.7900 H 1 noname 0.0293 75 H36 3.2755 2.6389 4.5854 H 1 noname 0.0293 76 H37 9.5784 2.3804 2.2148 H 1 noname 0.0336 77 H38 10.8779 2.6024 1.0188 H 1 noname 0.0336 78 H39 9.4723 3.6945 1.0188 H 1 noname 0.0336 79 H40 5.9233 0.8580 5.7979 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 8 5 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 8 12 1 13 8 13 1 14 9 14 1 15 10 15 1 16 10 16 1 17 11 17 2 18 11 18 1 19 12 19 2 20 20 12 1 21 14 21 1 22 15 22 1 23 15 23 1 24 18 24 2 25 18 19 1 26 19 25 1 27 20 26 1 28 20 27 1 29 22 28 1 30 23 29 1 31 30 25 1 32 25 31 1 33 26 32 1 34 27 30 1 35 28 33 1 36 28 29 1 37 34 30 1 38 30 35 1 39 31 36 1 40 32 37 2 41 32 38 1 42 34 39 1 43 34 36 1 44 5 40 1 45 6 41 1 46 7 42 1 47 9 43 1 48 9 44 1 49 13 45 1 50 13 46 1 51 13 47 1 52 16 48 1 53 16 49 1 54 16 50 1 55 20 51 1 56 21 52 1 57 21 53 1 58 21 54 1 59 22 55 1 60 22 56 1 61 23 57 1 62 23 58 1 63 25 59 1 64 27 60 1 65 27 61 1 66 28 62 1 67 29 63 1 68 29 64 1 69 31 65 1 70 31 66 1 71 33 67 1 72 33 68 1 73 33 69 1 74 34 70 1 75 35 71 1 76 35 72 1 77 35 73 1 78 36 74 1 79 36 75 1 80 38 76 1 81 38 77 1 82 38 78 1 83 39 79 1 @SUBSTRUCTURE 1 noname 1