@MOLECULE 56842850 69 69 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9185 1.6296 -0.0345 O.3 1 noname -0.2513 2 O2 3.2594 0.7483 -1.5826 O.3 1 noname -0.3936 3 N1 1.1191 0.8549 0.2109 N.2 1 noname -0.2220 4 C1 0.9140 0.5114 -1.0838 C.3 1 noname 0.1098 5 C2 -0.5016 1.0449 -1.2685 C.3 1 noname 0.0823 6 C3 0.9052 -1.0132 -1.2117 C.3 1 noname -0.0260 7 C4 0.1213 1.4483 0.7355 C.2 1 noname 0.0264 8 C5 1.9638 1.1747 -1.9776 C.3 1 noname 0.0708 9 C6 0.1385 1.8921 2.0948 C.3 1 noname 0.0117 10 C7 -0.3897 0.7788 3.0016 C.3 1 noname -0.0457 11 C8 -0.3714 1.2537 4.4559 C.3 1 noname -0.0528 12 C9 -0.8996 0.1403 5.3627 C.3 1 noname -0.0533 13 C10 -0.8812 0.6153 6.8170 C.3 1 noname -0.0530 14 C11 0.6737 -1.4010 -2.6735 C.3 1 noname -0.0629 15 C12 -1.4094 -0.4981 7.7238 C.3 1 noname -0.0498 16 C13 1.1789 1.2231 14.4902 C.3 1 noname -0.0533 17 C14 0.0381 1.4657 13.5000 C.3 1 noname -0.0530 18 C15 -1.3911 -0.0232 9.1781 C.3 1 noname -0.0350 19 C16 -0.4045 0.1319 12.8952 C.3 1 noname -0.0498 20 C17 1.6216 2.5570 15.0951 C.3 1 noname -0.0533 21 C18 -1.5454 0.3745 11.9049 C.3 1 noname -0.0350 22 C19 2.7624 2.3144 16.0853 C.3 1 noname -0.0535 23 C20 -1.8847 -1.0638 10.0256 C.2 1 noname -0.0885 24 C21 -1.9591 -0.8722 11.3397 C.2 1 noname -0.0885 25 C22 3.2051 3.6482 16.6901 C.3 1 noname -0.0561 26 C23 4.3459 3.4056 17.6804 C.3 1 noname -0.0654 27 H1 -1.1693 0.2223 -1.5247 H 1 noname 0.0599 28 H2 -0.4693 1.8800 -1.9683 H 1 noname 0.0599 29 H3 0.1059 -1.4249 -0.5955 H 1 noname 0.0290 30 H4 1.8633 -1.4113 -0.8775 H 1 noname 0.0290 31 H5 1.7887 0.8913 -3.0155 H 1 noname 0.0589 32 H6 1.8922 2.2580 -1.8798 H 1 noname 0.0589 33 H7 -0.4934 2.7744 2.1969 H 1 noname 0.0353 34 H8 1.1598 2.1415 2.3827 H 1 noname 0.0353 35 H9 -1.4110 0.5294 2.7136 H 1 noname 0.0271 36 H10 0.2422 -0.1035 2.8995 H 1 noname 0.0271 37 H11 -1.0033 2.1359 4.5580 H 1 noname 0.0267 38 H12 0.6499 1.5030 4.7438 H 1 noname 0.0267 39 H13 -1.9208 -0.1090 5.0747 H 1 noname 0.0266 40 H14 -0.2676 -0.7419 5.2606 H 1 noname 0.0266 41 H15 -1.5131 1.4975 6.9191 H 1 noname 0.0267 42 H16 0.1401 0.8646 7.1049 H 1 noname 0.0267 43 H17 0.6674 -2.4872 -2.7646 H 1 noname 0.0231 44 H18 -0.2844 -1.0029 -3.0076 H 1 noname 0.0231 45 H19 1.4731 -0.9893 -3.2896 H 1 noname 0.0231 46 H20 -2.4307 -0.7474 7.4358 H 1 noname 0.0270 47 H21 -0.7775 -1.3804 7.6217 H 1 noname 0.0270 48 H22 0.8358 0.5601 15.2845 H 1 noname 0.0266 49 H23 2.0194 0.7631 13.9706 H 1 noname 0.0266 50 H24 -0.8024 1.9258 14.0196 H 1 noname 0.0267 51 H25 0.3812 2.1288 12.7058 H 1 noname 0.0267 52 H26 -2.0230 0.8590 9.2802 H 1 noname 0.0309 53 H27 -0.3698 0.2261 9.4661 H 1 noname 0.0309 54 H28 0.7811 3.0171 15.6147 H 1 noname 0.0266 55 H29 1.9647 3.2200 14.3008 H 1 noname 0.0266 56 H30 -0.7477 -0.5311 13.6894 H 1 noname 0.0270 57 H31 0.4359 -0.3282 12.3756 H 1 noname 0.0270 58 H32 -2.3858 0.8346 12.4246 H 1 noname 0.0309 59 H33 -1.2022 1.0375 11.1107 H 1 noname 0.0309 60 H34 2.4193 1.6514 16.8795 H 1 noname 0.0266 61 H35 3.6029 1.8543 15.5657 H 1 noname 0.0266 62 H36 3.9318 1.1732 -2.1551 H 1 noname 0.2101 63 H37 -2.1712 -1.9269 9.6343 H 1 noname 0.0572 64 H38 -2.3008 -1.5926 11.9264 H 1 noname 0.0572 65 H39 2.3646 4.1083 17.2097 H 1 noname 0.0264 66 H40 3.5482 4.3113 15.8959 H 1 noname 0.0264 67 H41 4.6612 4.3559 18.1112 H 1 noname 0.0230 68 H42 4.0028 2.7426 18.4746 H 1 noname 0.0230 69 H43 5.1864 2.9455 17.1607 H 1 noname 0.0230 @BOND 1 1 5 1 2 1 7 1 3 2 8 1 4 2 62 1 5 3 4 1 6 3 7 2 7 4 5 1 8 4 6 1 9 4 8 1 10 5 27 1 11 5 28 1 12 6 14 1 13 6 29 1 14 6 30 1 15 7 9 1 16 8 31 1 17 8 32 1 18 9 10 1 19 9 33 1 20 9 34 1 21 10 11 1 22 10 35 1 23 10 36 1 24 11 12 1 25 11 37 1 26 11 38 1 27 12 13 1 28 12 39 1 29 12 40 1 30 13 15 1 31 13 41 1 32 13 42 1 33 14 43 1 34 14 44 1 35 14 45 1 36 15 18 1 37 15 46 1 38 15 47 1 39 16 17 1 40 16 20 1 41 16 48 1 42 16 49 1 43 17 19 1 44 17 50 1 45 17 51 1 46 18 23 1 47 18 52 1 48 18 53 1 49 19 21 1 50 19 56 1 51 19 57 1 52 20 22 1 53 20 54 1 54 20 55 1 55 21 24 1 56 21 58 1 57 21 59 1 58 22 25 1 59 22 60 1 60 22 61 1 61 23 24 2 62 23 63 1 63 24 64 1 64 25 26 1 65 25 65 1 66 25 66 1 67 26 67 1 68 26 68 1 69 26 69 1 @SUBSTRUCTURE 1 noname 1