@MOLECULE 91810676 73 76 1 SMALL USER_CHARGES @ATOM 1 S1 2.9118 -4.0961 4.5023 S.3 1 noname -0.2065 2 O1 6.2448 9.4301 6.4453 O.3 1 noname -0.3315 3 O2 7.6892 7.6852 6.0105 O.3 1 noname -0.3230 4 O3 3.1465 7.7841 4.2355 O.3 1 noname -0.3873 5 O4 5.8014 7.6479 3.2652 O.3 1 noname -0.3848 6 O5 2.8859 9.6831 6.5219 O.3 1 noname -0.3869 7 O6 6.4972 7.9428 8.9456 O.3 1 noname -0.2098 8 O7 4.8759 6.7617 7.9215 O.2 1 noname -0.2442 9 O8 10.8624 8.2916 5.4160 O.3 1 noname -0.3869 10 O9 4.4510 -0.2617 3.8742 O.2 1 noname -0.2741 11 N1 8.4212 6.8605 5.2025 N.3 1 noname -0.1239 12 N2 3.9741 1.2953 2.2514 N.3 1 noname -0.1397 13 N3 2.4843 -1.7719 4.7715 N.2 1 noname -0.2310 14 N4 2.3420 -2.8358 6.9742 N.3 1 noname -0.0911 15 C1 4.2102 8.4566 4.8933 C.3 1 noname 0.1140 16 C2 5.5236 7.6926 4.6571 C.3 1 noname 0.1352 17 C3 3.8517 8.6499 6.3951 C.3 1 noname 0.1186 18 C4 6.6544 8.4931 5.3902 C.3 1 noname 0.2068 19 C5 5.1054 9.0021 7.2527 C.3 1 noname 0.1744 20 C6 5.4861 7.8443 8.0565 C.2 1 noname 0.1515 21 C7 9.5154 6.3994 6.0570 C.3 1 noname 0.0545 22 C8 7.7148 5.5941 5.0297 C.3 1 noname 0.0284 23 C9 10.3292 7.6027 6.5374 C.3 1 noname 0.0941 24 C10 7.9311 4.9576 3.6390 C.3 1 noname 0.0139 25 C11 11.4212 7.1425 7.3902 C.2 1 noname -0.0419 26 C12 6.8760 4.0036 3.3542 C.2 1 noname -0.0566 27 C13 6.0484 4.2970 2.2262 C.2 1 noname -0.0554 28 C14 6.7502 2.8375 4.1749 C.2 1 noname -0.0554 29 C15 12.3019 8.0617 7.9484 C.2 1 noname -0.0487 30 C16 11.5802 5.7851 7.6439 C.2 1 noname -0.0487 31 C17 5.0507 3.3545 1.8779 C.2 1 noname -0.0371 32 C18 5.7518 1.9249 3.8331 C.2 1 noname -0.0371 33 C19 4.9267 2.1740 2.6707 C.2 1 noname -0.0286 34 C20 13.3415 7.6236 8.7603 C.2 1 noname -0.0583 35 C21 12.6199 5.3470 8.4559 C.2 1 noname -0.0583 36 C22 13.5005 6.2662 9.0141 C.2 1 noname -0.0610 37 C23 3.7359 0.0621 2.9015 C.2 1 noname 0.1317 38 C24 2.6398 -0.8734 2.4505 C.3 1 noname 0.0649 39 C25 2.7188 -1.9680 3.4254 C.2 1 noname 0.0355 40 C26 3.0342 -3.2535 2.9543 C.2 1 noname 0.0181 41 C27 2.5294 -2.8038 5.6477 C.2 1 noname 0.0922 42 H1 4.3123 9.4444 4.4440 H 1 noname 0.0658 43 H2 5.4282 6.6983 5.0933 H 1 noname 0.0683 44 H3 3.4566 7.7106 6.7822 H 1 noname 0.0662 45 H4 7.0843 9.0885 4.5911 H 1 noname 0.0971 46 H5 4.8502 9.7753 7.9773 H 1 noname 0.0743 47 H6 2.3095 8.2710 4.3861 H 1 noname 0.2106 48 H7 9.1061 5.8707 6.9178 H 1 noname 0.0486 49 H8 10.1602 5.7274 5.4907 H 1 noname 0.0486 50 H9 5.0695 7.1910 2.8005 H 1 noname 0.2108 51 H10 6.6487 5.7469 5.1975 H 1 noname 0.0458 52 H11 8.0453 4.8815 5.7854 H 1 noname 0.0458 53 H12 2.0789 9.4392 6.0222 H 1 noname 0.2107 54 H13 9.6844 8.2747 7.1037 H 1 noname 0.0666 55 H14 7.9304 5.7381 2.8781 H 1 noname 0.0330 56 H15 8.9011 4.4629 3.6905 H 1 noname 0.0330 57 H16 7.0433 7.1566 9.1557 H 1 noname 0.2214 58 H17 11.4422 7.6873 4.9068 H 1 noname 0.2109 59 H18 6.1723 5.1560 1.6904 H 1 noname 0.0626 60 H19 7.3636 2.6807 4.9746 H 1 noname 0.0626 61 H20 12.1852 9.0578 7.7622 H 1 noname 0.0626 62 H21 10.9340 5.1106 7.2343 H 1 noname 0.0626 63 H22 4.4357 3.5153 1.0802 H 1 noname 0.0639 64 H23 5.6047 1.0886 4.3981 H 1 noname 0.0639 65 H24 13.9877 8.2981 9.1700 H 1 noname 0.0622 66 H25 12.7366 4.3510 8.6421 H 1 noname 0.0622 67 H26 14.2635 5.9447 9.6099 H 1 noname 0.0622 68 H27 3.4380 1.5244 1.4762 H 1 noname 0.1371 69 H28 1.6753 -0.3740 2.5423 H 1 noname 0.0427 70 H29 2.8164 -1.1605 1.4139 H 1 noname 0.0427 71 H30 3.2610 -3.5916 2.0191 H 1 noname 0.0759 72 H31 2.4475 -3.7455 7.2938 H 1 noname 0.1266 73 H32 1.4481 -2.5217 7.1821 H 1 noname 0.1266 @BOND 1 1 40 1 2 1 41 1 3 2 18 1 4 2 19 1 5 3 11 1 6 18 3 1 7 15 4 1 8 4 47 1 9 16 5 1 10 5 50 1 11 17 6 1 12 6 53 1 13 7 20 1 14 7 57 1 15 8 20 2 16 23 9 1 17 9 58 1 18 10 37 2 19 11 21 1 20 11 22 1 21 12 33 1 22 12 37 1 23 12 68 1 24 13 39 1 25 13 41 2 26 14 41 1 27 14 72 1 28 14 73 1 29 15 16 1 30 15 17 1 31 15 42 1 32 16 18 1 33 16 43 1 34 17 19 1 35 17 44 1 36 18 45 1 37 19 20 1 38 19 46 1 39 21 23 1 40 21 48 1 41 21 49 1 42 22 24 1 43 22 51 1 44 22 52 1 45 23 25 1 46 23 54 1 47 24 26 1 48 24 55 1 49 24 56 1 50 25 29 2 51 25 30 1 52 26 27 2 53 26 28 1 54 27 31 1 55 27 59 1 56 28 32 2 57 28 60 1 58 29 34 1 59 29 61 1 60 30 35 2 61 30 62 1 62 31 33 2 63 31 63 1 64 32 33 1 65 32 64 1 66 34 36 2 67 34 65 1 68 35 36 1 69 35 66 1 70 36 67 1 71 37 38 1 72 38 39 1 73 38 69 1 74 38 70 1 75 39 40 2 76 40 71 1 @SUBSTRUCTURE 1 noname 1