@MOLECULE 57212162 69 72 1 SMALL USER_CHARGES @ATOM 1 S1 0.7475 1.0746 -0.1949 S.3 1 noname -0.1685 2 S2 7.5438 7.4348 6.0324 S.3 1 noname -0.1685 3 O1 7.4150 2.7985 -2.2095 O.3 1 noname -0.3913 4 O2 3.8550 0.1942 -0.3025 O.3 1 noname -0.1969 5 O3 9.0340 4.8885 3.2300 O.3 1 noname -0.1970 6 O4 5.2468 -1.6351 -0.9385 O.2 1 noname -0.2527 7 O5 7.6584 5.2147 1.3016 O.2 1 noname -0.2528 8 N1 5.9233 0.6976 -1.1415 N.3 1 noname -0.0339 9 N2 9.4838 3.5976 1.4309 N.3 1 noname -0.0356 10 N3 -0.0141 0.0434 1.8823 N.2 1 noname -0.2176 11 N4 9.9197 7.3540 6.5916 N.2 1 noname -0.2176 12 C1 8.1027 1.7114 -1.5782 C.3 1 noname 0.0718 13 C2 8.4708 2.1067 -0.1296 C.3 1 noname -0.0091 14 C3 7.2914 0.3666 -1.6242 C.3 1 noname 0.0464 15 C4 9.4389 3.3055 -0.0063 C.3 1 noname 0.0228 16 C5 7.3437 -0.2857 -3.0504 C.3 1 noname -0.0093 17 C6 10.8912 2.9725 -0.4570 C.3 1 noname -0.0118 18 C7 8.6489 -0.6573 -3.6660 C.2 1 noname -0.0542 19 C8 11.8074 4.1336 -0.5344 C.2 1 noname -0.0543 20 C9 5.0239 -0.4123 -0.8060 C.2 1 noname 0.0498 21 C10 8.5925 4.6534 1.9139 C.2 1 noname 0.0492 22 C11 8.6186 -0.8123 -5.0788 C.2 1 noname -0.0568 23 C12 9.8773 -0.8185 -2.9339 C.2 1 noname -0.0568 24 C13 12.1929 4.6238 -1.8296 C.2 1 noname -0.0568 25 C14 12.2706 4.7571 0.6771 C.2 1 noname -0.0568 26 C15 9.8268 -1.0934 -5.7937 C.2 1 noname -0.0604 27 C16 11.0869 -1.0726 -3.6486 C.2 1 noname -0.0604 28 C17 13.0158 5.7898 -1.9110 C.2 1 noname -0.0604 29 C18 13.0884 5.9223 0.5978 C.2 1 noname -0.0604 30 C19 11.0461 -1.2138 -5.0688 C.2 1 noname -0.0616 31 C20 13.4381 6.4223 -0.6966 C.2 1 noname -0.0616 32 C21 2.9131 -0.8568 -0.2733 C.3 1 noname 0.0937 33 C22 8.0205 5.6942 3.8003 C.3 1 noname 0.0937 34 C23 1.7168 -0.2951 0.3316 C.2 1 noname 0.0677 35 C24 8.5106 6.4506 4.9477 C.2 1 noname 0.0677 36 C25 1.0806 -0.6861 1.5117 C.2 1 noname 0.0435 37 C26 9.8049 6.5894 5.4604 C.2 1 noname 0.0435 38 C27 -0.4277 1.0888 1.1213 C.2 1 noname 0.0714 39 C28 8.8141 7.9263 7.1468 C.2 1 noname 0.0714 40 H1 9.0604 1.6029 -2.0917 H 1 noname 0.0617 41 H2 7.5606 2.3154 0.4325 H 1 noname 0.0309 42 H3 8.9614 1.2632 0.3561 H 1 noname 0.0309 43 H4 7.7415 -0.3478 -0.9198 H 1 noname 0.0500 44 H5 9.0720 4.1523 -0.5988 H 1 noname 0.0474 45 H6 6.6696 -1.1416 -3.0834 H 1 noname 0.0333 46 H7 6.8846 0.4053 -3.7574 H 1 noname 0.0333 47 H8 10.8651 2.4653 -1.4214 H 1 noname 0.0332 48 H9 11.2551 2.2836 0.3053 H 1 noname 0.0332 49 H10 5.6347 1.6193 -1.0513 H 1 noname 0.1338 50 H11 10.0744 3.1155 2.0306 H 1 noname 0.1337 51 H12 7.1816 2.5482 -3.1278 H 1 noname 0.2105 52 H13 7.7365 -0.7232 -5.5830 H 1 noname 0.0625 53 H14 9.8838 -0.7520 -1.9161 H 1 noname 0.0625 54 H15 11.8841 4.1472 -2.6769 H 1 noname 0.0625 55 H16 12.0159 4.3685 1.5851 H 1 noname 0.0625 56 H17 9.8142 -1.2058 -6.8074 H 1 noname 0.0622 57 H18 11.9725 -1.1526 -3.1489 H 1 noname 0.0622 58 H19 13.2973 6.1646 -2.8169 H 1 noname 0.0622 59 H20 13.4164 6.3884 1.4437 H 1 noname 0.0622 60 H21 11.9103 -1.4053 -5.5755 H 1 noname 0.0622 61 H22 14.0116 7.2637 -0.7572 H 1 noname 0.0622 62 H23 2.6906 -1.1736 -1.2923 H 1 noname 0.0634 63 H24 3.3085 -1.7014 0.2908 H 1 noname 0.0634 64 H25 7.1866 5.0643 4.1097 H 1 noname 0.0634 65 H26 7.5657 6.3609 3.0676 H 1 noname 0.0634 66 H27 1.4150 -1.4736 2.0671 H 1 noname 0.0852 67 H28 10.6125 6.1491 5.0197 H 1 noname 0.0852 68 H29 -1.2149 1.7198 1.2717 H 1 noname 0.0958 69 H30 8.7416 8.4937 7.9913 H 1 noname 0.0958 @BOND 1 1 34 1 2 1 38 1 3 2 35 1 4 2 39 1 5 12 3 1 6 3 51 1 7 4 20 1 8 4 32 1 9 5 21 1 10 5 33 1 11 6 20 2 12 7 21 2 13 14 8 1 14 8 20 1 15 8 49 1 16 15 9 1 17 9 21 1 18 9 50 1 19 10 36 1 20 10 38 2 21 11 37 1 22 11 39 2 23 12 13 1 24 12 14 1 25 12 40 1 26 13 15 1 27 13 41 1 28 13 42 1 29 14 16 1 30 14 43 1 31 15 17 1 32 15 44 1 33 16 18 1 34 16 45 1 35 16 46 1 36 17 19 1 37 17 47 1 38 17 48 1 39 18 22 2 40 18 23 1 41 19 24 2 42 19 25 1 43 22 26 1 44 22 52 1 45 23 27 2 46 23 53 1 47 24 28 1 48 24 54 1 49 25 29 2 50 25 55 1 51 26 30 2 52 26 56 1 53 27 30 1 54 27 57 1 55 28 31 2 56 28 58 1 57 29 31 1 58 29 59 1 59 30 60 1 60 31 61 1 61 32 34 1 62 32 62 1 63 32 63 1 64 33 35 1 65 33 64 1 66 33 65 1 67 34 36 2 68 35 37 2 69 36 66 1 70 37 67 1 71 38 68 1 72 39 69 1 @SUBSTRUCTURE 1 noname 1