@MOLECULE 21070 74 78 1 SMALL USER_CHARGES @ATOM 1 O1 3.5135 2.4166 -2.0475 O.2 1 noname -0.2567 2 C1 2.3653 2.2186 -1.5948 C.2 1 noname 0.1066 3 O2 1.4556 1.2699 -2.1353 O.3 1 noname -0.2022 4 C2 1.8101 2.9341 -0.4549 C.2 1 noname 0.0668 5 C3 1.2466 0.2847 -1.1094 C.3 1 noname 0.1011 6 C4 1.9916 4.2455 -0.6933 C.2 1 noname -0.0805 7 C5 1.2057 2.0973 0.6210 C.3 1 noname 0.0695 8 C6 0.3365 0.8629 0.0820 C.3 1 noname 0.0354 9 C7 1.0784 -1.0777 -1.8152 C.3 1 noname 0.0741 10 N1 1.8152 5.4809 -0.2124 N.3 1 noname -0.1530 11 C8 0.4522 2.8572 1.7463 C.2 1 noname 0.1807 12 C9 -1.0828 1.3179 -0.2347 C.2 1 noname 0.0030 13 C10 0.3475 -0.2075 1.2175 C.3 1 noname -0.0521 14 O3 2.2505 -1.3724 -2.5606 O.3 1 noname -0.3818 15 C11 1.1151 5.8743 0.9823 C.3 1 noname 0.0025 16 C12 2.4407 6.4319 -1.0792 C.3 1 noname 0.0025 17 O4 0.8951 3.0592 2.8976 O.2 1 noname -0.2689 18 C13 -0.9231 3.3253 1.2318 C.2 1 noname 0.1418 19 C14 -1.6112 2.5225 0.2156 C.2 1 noname 0.0646 20 C15 -2.0625 0.4234 -0.8953 C.3 1 noname 0.0903 21 C16 2.0958 -2.6258 -3.2100 C.3 1 noname 0.0357 22 C17 1.3197 7.3250 1.5182 C.3 1 noname -0.0400 23 C18 3.3089 7.4838 -0.3397 C.3 1 noname -0.0400 24 O5 -1.4437 4.3723 1.6737 O.2 1 noname -0.2743 25 C19 -2.9209 3.1071 -0.2186 C.3 1 noname -0.0041 26 O6 -1.7090 -0.8868 -1.2883 O.3 1 noname -0.2023 27 C20 -2.9451 1.1309 -1.9425 C.3 1 noname -0.0136 28 C21 2.5756 8.0463 0.9176 C.3 1 noname -0.0508 29 C22 -3.7612 2.2581 -1.2426 C.3 1 noname 0.0033 30 C23 -2.8316 4.5355 -0.8285 C.3 1 noname -0.0431 31 C24 -2.3713 -1.9466 -0.7776 C.2 1 noname 0.1405 32 C25 -4.1827 3.2337 -2.3805 C.3 1 noname 0.0602 33 C26 -4.9594 1.6320 -0.4719 C.3 1 noname -0.0565 34 C27 -3.8672 4.6621 -1.9403 C.3 1 noname -0.0258 35 O7 -2.0585 -3.1058 -1.1253 O.2 1 noname -0.2548 36 C28 -3.4528 -1.7387 0.1809 C.3 1 noname 0.0221 37 O8 -5.5481 3.2030 -2.8043 O.3 1 noname -0.3924 38 H1 2.1549 0.0746 -0.5447 H 1 noname 0.0643 39 H2 2.4749 4.3482 -1.6649 H 1 noname 0.0756 40 H3 2.1411 1.7645 1.0709 H 1 noname 0.0450 41 H4 1.0211 -1.8523 -1.0505 H 1 noname 0.0594 42 H5 0.2834 -0.9820 -2.5547 H 1 noname 0.0594 43 H6 0.3432 -1.2045 0.7770 H 1 noname 0.0241 44 H7 1.2435 -0.0828 1.8256 H 1 noname 0.0241 45 H8 -0.5364 -0.0828 1.8429 H 1 noname 0.0241 46 H9 0.0675 5.7960 0.6917 H 1 noname 0.0434 47 H10 1.5223 5.2039 1.7392 H 1 noname 0.0434 48 H11 3.1112 5.8326 -1.6951 H 1 noname 0.0434 49 H12 1.6077 6.9637 -1.5390 H 1 noname 0.0434 50 H13 -2.5815 0.0875 0.0025 H 1 noname 0.0658 51 H14 1.9987 -3.4128 -2.4622 H 1 noname 0.0529 52 H15 1.2017 -2.6042 -3.8331 H 1 noname 0.0529 53 H16 2.9683 -2.8223 -3.8331 H 1 noname 0.0529 54 H17 0.4550 7.8927 1.1746 H 1 noname 0.0280 55 H18 1.5149 7.2220 2.5856 H 1 noname 0.0280 56 H19 4.1866 6.9516 0.0269 H 1 noname 0.0280 57 H20 3.4270 8.3204 -1.0284 H 1 noname 0.0280 58 H21 -3.3812 3.1115 0.7695 H 1 noname 0.0360 59 H22 -2.2682 1.6160 -2.6458 H 1 noname 0.0303 60 H23 -3.6623 0.3912 -2.2984 H 1 noname 0.0303 61 H24 2.1994 9.0166 0.5933 H 1 noname 0.0267 62 H25 3.3233 7.9883 1.7087 H 1 noname 0.0267 63 H26 -3.1248 5.2388 -0.0491 H 1 noname 0.0274 64 H27 -1.8542 4.6239 -1.3028 H 1 noname 0.0274 65 H28 -3.6866 2.9004 -3.2920 H 1 noname 0.0606 66 H29 -4.7881 1.7215 0.6008 H 1 noname 0.0237 67 H30 -5.8769 2.1567 -0.7384 H 1 noname 0.0237 68 H31 -5.0525 0.5792 -0.7384 H 1 noname 0.0237 69 H32 -4.7729 5.0783 -1.4992 H 1 noname 0.0293 70 H33 -3.3879 5.1668 -2.7792 H 1 noname 0.0293 71 H34 -3.0593 -1.8143 1.1946 H 1 noname 0.0336 72 H35 -3.8852 -0.7493 0.0319 H 1 noname 0.0336 73 H36 -4.2212 -2.4973 0.0319 H 1 noname 0.0336 74 H37 -6.1218 3.1901 -2.0347 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 16 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 28 1 31 29 25 1 32 25 30 1 33 26 31 1 34 27 29 1 35 32 29 1 36 29 33 1 37 30 34 1 38 31 35 2 39 31 36 1 40 32 37 1 41 32 34 1 42 5 38 1 43 6 39 1 44 7 40 1 45 9 41 1 46 9 42 1 47 13 43 1 48 13 44 1 49 13 45 1 50 15 46 1 51 15 47 1 52 16 48 1 53 16 49 1 54 20 50 1 55 21 51 1 56 21 52 1 57 21 53 1 58 22 54 1 59 22 55 1 60 23 56 1 61 23 57 1 62 25 58 1 63 27 59 1 64 27 60 1 65 28 61 1 66 28 62 1 67 30 63 1 68 30 64 1 69 32 65 1 70 33 66 1 71 33 67 1 72 33 68 1 73 34 69 1 74 34 70 1 75 36 71 1 76 36 72 1 77 36 73 1 78 37 74 1 @SUBSTRUCTURE 1 noname 1