@MOLECULE 71587746 72 71 1 SMALL USER_CHARGES @ATOM 1 O1 7.1708 -4.0844 -0.0939 O.2 1 noname -0.2969 2 N1 5.2003 -4.0090 0.9758 N.3 1 noname -0.0804 3 N2 1.9244 -7.4129 -0.0929 N.3 1 noname -0.3092 4 C1 3.1951 0.5190 0.3820 C.3 1 noname -0.0533 5 C2 3.0360 1.9696 -0.0776 C.3 1 noname -0.0530 6 C3 4.5184 -0.0405 -0.1441 C.3 1 noname -0.0528 7 C4 2.5775 9.9203 0.1851 C.3 1 noname -0.0533 8 C5 2.1628 8.6904 -0.6250 C.3 1 noname -0.0530 9 C6 1.7127 2.5291 0.4484 C.3 1 noname -0.0498 10 C7 3.4982 10.8018 -0.6612 C.3 1 noname -0.0533 11 C8 1.2421 7.8090 0.2213 C.3 1 noname -0.0498 12 C9 4.6775 -1.4911 0.3156 C.3 1 noname -0.0450 13 C10 1.5536 3.9798 -0.0112 C.3 1 noname -0.0350 14 C11 3.9129 12.0317 0.1489 C.3 1 noname -0.0535 15 C12 0.8274 6.5791 -0.5889 C.3 1 noname -0.0350 16 C13 6.0008 -2.0506 -0.2105 C.3 1 noname 0.0212 17 C14 0.3168 4.5027 0.4805 C.2 1 noname -0.0885 18 C15 4.8336 12.9131 -0.6974 C.3 1 noname -0.0561 19 C16 -0.0331 5.7552 0.2021 C.2 1 noname -0.0885 20 C17 6.1525 -3.4349 0.2281 C.2 1 noname 0.0372 21 C18 4.9779 -5.3986 0.8890 C.3 1 noname 0.0039 22 C19 3.5398 -5.6576 0.4351 C.3 1 noname -0.0273 23 C20 5.2483 14.1430 0.1127 C.3 1 noname -0.0654 24 C21 3.2985 -7.1655 0.3408 C.3 1 noname -0.0012 25 C22 1.6938 -8.8538 -0.1830 C.3 1 noname -0.0136 26 C23 1.7096 -6.8021 -1.4037 C.3 1 noname -0.0136 27 H1 2.3689 -0.0774 -0.0051 H 1 noname 0.0266 28 H2 3.1918 0.4806 1.4713 H 1 noname 0.0266 29 H3 3.0393 2.0081 -1.1669 H 1 noname 0.0267 30 H4 3.8622 2.5661 0.3095 H 1 noname 0.0267 31 H5 4.5217 -0.0020 -1.2334 H 1 noname 0.0267 32 H6 5.3445 0.5560 0.2430 H 1 noname 0.0267 33 H7 1.6896 10.4867 0.4659 H 1 noname 0.0266 34 H8 3.1049 9.6021 1.0844 H 1 noname 0.0266 35 H9 1.6354 9.0086 -1.5243 H 1 noname 0.0267 36 H10 3.0508 8.1240 -0.9058 H 1 noname 0.0267 37 H11 0.8866 1.9327 0.0613 H 1 noname 0.0270 38 H12 1.7094 2.4907 1.5378 H 1 noname 0.0270 39 H13 2.9708 11.1200 -1.5605 H 1 noname 0.0266 40 H14 4.3862 10.2354 -0.9420 H 1 noname 0.0266 41 H15 0.3542 8.3754 0.5020 H 1 noname 0.0270 42 H16 1.7695 7.4908 1.1205 H 1 noname 0.0270 43 H17 3.8513 -2.0876 -0.0715 H 1 noname 0.0271 44 H18 4.6742 -1.5295 1.4049 H 1 noname 0.0271 45 H19 1.5569 4.0182 -1.1005 H 1 noname 0.0309 46 H20 2.3798 4.5762 0.3759 H 1 noname 0.0309 47 H21 3.0250 12.5981 0.4297 H 1 noname 0.0266 48 H22 4.4403 11.7135 1.0482 H 1 noname 0.0266 49 H23 0.3000 6.8973 -1.4881 H 1 noname 0.0309 50 H24 1.7153 6.0127 -0.8697 H 1 noname 0.0309 51 H25 6.0041 -2.0122 -1.2998 H 1 noname 0.0361 52 H26 6.8269 -1.4541 0.1766 H 1 noname 0.0361 53 H27 4.3062 13.2313 -1.5967 H 1 noname 0.0264 54 H28 5.7216 12.3467 -0.9782 H 1 noname 0.0264 55 H29 -0.2789 3.9323 1.0281 H 1 noname 0.0572 56 H30 -0.8894 6.1173 0.5425 H 1 noname 0.0572 57 H31 5.1380 -5.8540 1.8662 H 1 noname 0.0433 58 H32 5.6702 -5.8330 0.1678 H 1 noname 0.0433 59 H33 2.8475 -5.2232 1.1562 H 1 noname 0.0293 60 H34 3.3797 -5.2022 -0.5422 H 1 noname 0.0293 61 H35 4.6639 -3.4686 1.5769 H 1 noname 0.1309 62 H36 5.9043 14.7710 -0.4902 H 1 noname 0.0230 63 H37 4.3604 14.7094 0.3935 H 1 noname 0.0230 64 H38 5.7757 13.8248 1.0120 H 1 noname 0.0230 65 H39 3.4586 -7.6209 1.3181 H 1 noname 0.0430 66 H40 3.9909 -7.5999 -0.3803 H 1 noname 0.0430 67 H41 0.6693 -9.0382 -0.5063 H 1 noname 0.0394 68 H42 1.8539 -9.3092 0.7943 H 1 noname 0.0394 69 H43 2.3862 -9.2882 -0.9041 H 1 noname 0.0394 70 H44 0.6851 -6.9865 -1.7270 H 1 noname 0.0394 71 H45 1.8815 -5.7278 -1.3365 H 1 noname 0.0394 72 H46 2.4020 -7.2365 -2.1248 H 1 noname 0.0394 @BOND 1 1 20 2 2 2 20 1 3 2 21 1 4 2 61 1 5 3 24 1 6 3 25 1 7 3 26 1 8 4 5 1 9 4 6 1 10 4 27 1 11 4 28 1 12 5 9 1 13 5 29 1 14 5 30 1 15 6 12 1 16 6 31 1 17 6 32 1 18 7 8 1 19 7 10 1 20 7 33 1 21 7 34 1 22 8 11 1 23 8 35 1 24 8 36 1 25 9 13 1 26 9 37 1 27 9 38 1 28 10 14 1 29 10 39 1 30 10 40 1 31 11 15 1 32 11 41 1 33 11 42 1 34 12 16 1 35 12 43 1 36 12 44 1 37 13 17 1 38 13 45 1 39 13 46 1 40 14 18 1 41 14 47 1 42 14 48 1 43 15 19 1 44 15 49 1 45 15 50 1 46 16 20 1 47 16 51 1 48 16 52 1 49 17 19 2 50 17 55 1 51 18 23 1 52 18 53 1 53 18 54 1 54 19 56 1 55 21 22 1 56 21 57 1 57 21 58 1 58 22 24 1 59 22 59 1 60 22 60 1 61 23 62 1 62 23 63 1 63 23 64 1 64 24 65 1 65 24 66 1 66 25 67 1 67 25 68 1 68 25 69 1 69 26 70 1 70 26 71 1 71 26 72 1 @SUBSTRUCTURE 1 noname 1