@MOLECULE 174448 73 77 1 SMALL USER_CHARGES @ATOM 1 O1 2.8759 4.4639 1.9793 O.2 1 noname -0.2950 2 C1 3.1249 3.5967 1.0951 C.2 1 noname 0.0155 3 N1 4.0176 3.9726 0.0745 N.3 1 noname -0.0683 4 C2 2.4995 2.3001 1.2420 C.2 1 noname -0.0026 5 C3 5.1011 4.8776 0.3648 C.3 1 noname 0.0032 6 C4 3.9921 3.7558 -1.3811 C.3 1 noname 0.0032 7 C5 2.9041 1.2491 0.3892 C.2 1 noname 0.0087 8 C6 1.4366 2.0235 2.1553 C.2 1 noname -0.0085 9 C7 6.3452 4.1195 0.8771 C.3 1 noname -0.0519 10 C8 3.5700 2.5456 -2.2336 C.3 1 noname -0.0519 11 C9 2.1549 0.0687 0.1873 C.2 1 noname -0.0143 12 C10 0.7459 0.7724 2.1453 C.2 1 noname -0.0376 13 C11 2.4476 -0.7207 -1.0177 C.2 1 noname 0.0304 14 C12 1.0880 -0.1654 1.1241 C.2 1 noname -0.0173 15 N2 3.6491 -0.6262 -1.7053 N.2 1 noname -0.2025 16 C13 1.4781 -1.6145 -1.5506 C.2 1 noname -0.0085 17 C14 4.0067 -1.3617 -2.8095 C.2 1 noname 0.0516 18 C15 1.7777 -2.4081 -2.6648 C.2 1 noname -0.0132 19 N3 5.2100 -1.2269 -3.4816 N.2 1 noname -0.2299 20 C16 3.0514 -2.3103 -3.2871 C.2 1 noname -0.0101 21 C17 5.5333 -1.9934 -4.5708 C.2 1 noname 0.0954 22 C18 3.4144 -3.0785 -4.4066 C.2 1 noname 0.0568 23 N4 4.6207 -2.8994 -4.9754 N.2 1 noname -0.2366 24 N5 6.6708 -1.9179 -5.3474 N.3 1 noname -0.0528 25 N6 2.6223 -3.9380 -5.0736 N.3 1 noname -0.0852 26 C19 7.1633 -0.6154 -5.7689 C.3 1 noname 0.0380 27 C20 7.2455 -3.1507 -5.8889 C.3 1 noname 0.0299 28 C21 2.5746 -5.3306 -4.6698 C.3 1 noname 0.0365 29 C22 2.0243 -3.3993 -6.2735 C.3 1 noname 0.0284 30 C23 7.5185 -0.5907 -7.2933 C.3 1 noname 0.0625 31 C24 8.4163 -0.1852 -4.9890 C.3 1 noname -0.0468 32 C25 7.2992 -3.0811 -7.4463 C.3 1 noname 0.0600 33 C26 2.3916 -6.2658 -5.9017 C.3 1 noname 0.0625 34 C27 1.4418 -5.5988 -3.6666 C.3 1 noname -0.0469 35 C28 2.5870 -4.2428 -7.4475 C.3 1 noname 0.0599 36 O2 7.0401 -1.7625 -8.0177 O.3 1 noname -0.3783 37 O3 2.7887 -5.6678 -7.1759 O.3 1 noname -0.3783 38 H1 5.3605 5.3270 -0.5938 H 1 noname 0.0432 39 H2 4.7379 5.5037 1.1797 H 1 noname 0.0432 40 H3 3.2850 4.5286 -1.6828 H 1 noname 0.0432 41 H4 5.0511 3.8648 -1.6148 H 1 noname 0.0432 42 H5 3.8490 1.3550 -0.1439 H 1 noname 0.0637 43 H6 1.1455 2.7860 2.8777 H 1 noname 0.0630 44 H7 6.3468 4.1186 1.9671 H 1 noname 0.0243 45 H8 6.3204 3.0925 0.5129 H 1 noname 0.0243 46 H9 7.2466 4.6125 0.5129 H 1 noname 0.0243 47 H10 3.2829 1.7226 -1.5792 H 1 noname 0.0243 48 H11 2.7237 2.8218 -2.8627 H 1 noname 0.0243 49 H12 4.4044 2.2356 -2.8627 H 1 noname 0.0243 50 H13 -0.0152 0.5414 2.8906 H 1 noname 0.0623 51 H14 0.5156 -1.0907 1.0575 H 1 noname 0.0629 52 H15 0.4897 -1.6924 -1.0978 H 1 noname 0.0645 53 H16 1.0242 -3.0976 -3.0454 H 1 noname 0.0632 54 H17 6.3176 0.0272 -5.5240 H 1 noname 0.0493 55 H18 8.2717 -3.1790 -5.5224 H 1 noname 0.0459 56 H19 6.5473 -3.9419 -5.6159 H 1 noname 0.0459 57 H20 3.5414 -5.4748 -4.1875 H 1 noname 0.0492 58 H21 0.9533 -3.5855 -6.1931 H 1 noname 0.0459 59 H22 2.3943 -2.3786 -6.3694 H 1 noname 0.0459 60 H23 6.9790 0.2457 -7.7376 H 1 noname 0.0582 61 H24 8.6043 -0.6431 -7.3733 H 1 noname 0.0582 62 H25 8.2194 -0.2528 -3.9191 H 1 noname 0.0247 63 H26 9.2480 -0.8407 -5.2475 H 1 noname 0.0247 64 H27 8.6700 0.8429 -5.2475 H 1 noname 0.0247 65 H28 8.3262 -3.3020 -7.7370 H 1 noname 0.0580 66 H29 6.4824 -3.6996 -7.8183 H 1 noname 0.0580 67 H30 3.0758 -7.1039 -5.7685 H 1 noname 0.0582 68 H31 1.3219 -6.4470 -6.0068 H 1 noname 0.0582 69 H32 1.8268 -5.5076 -2.6510 H 1 noname 0.0247 70 H33 0.6426 -4.8734 -3.8187 H 1 noname 0.0247 71 H34 1.0526 -6.6055 -3.8187 H 1 noname 0.0247 72 H35 1.8307 -4.2247 -8.2322 H 1 noname 0.0580 73 H36 3.5895 -3.8645 -7.6479 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 11 13 1 13 11 14 2 14 12 14 1 15 13 15 2 16 13 16 1 17 15 17 1 18 16 18 2 19 17 19 2 20 17 20 1 21 18 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 21 24 1 26 22 25 1 27 22 23 1 28 26 24 1 29 24 27 1 30 28 25 1 31 25 29 1 32 26 30 1 33 26 31 1 34 27 32 1 35 28 33 1 36 28 34 1 37 29 35 1 38 30 36 1 39 32 36 1 40 33 37 1 41 35 37 1 42 5 38 1 43 5 39 1 44 6 40 1 45 6 41 1 46 7 42 1 47 8 43 1 48 9 44 1 49 9 45 1 50 9 46 1 51 10 47 1 52 10 48 1 53 10 49 1 54 12 50 1 55 14 51 1 56 16 52 1 57 18 53 1 58 26 54 1 59 27 55 1 60 27 56 1 61 28 57 1 62 29 58 1 63 29 59 1 64 30 60 1 65 30 61 1 66 31 62 1 67 31 63 1 68 31 64 1 69 32 65 1 70 32 66 1 71 33 67 1 72 33 68 1 73 34 69 1 74 34 70 1 75 34 71 1 76 35 72 1 77 35 73 1 @SUBSTRUCTURE 1 noname 1