@MOLECULE 119057573 118 117 1 SMALL USER_CHARGES @ATOM 1 O1 2.2571 -1.0770 -0.4073 O.3 1 noname -0.2049 2 O2 -2.0098 1.1875 0.2679 O.3 1 noname -0.2071 3 O3 3.1155 -2.9367 0.3802 O.2 1 noname -0.2540 4 O4 -4.0367 2.0338 0.5697 O.2 1 noname -0.2542 5 C1 1.0375 0.5335 4.9804 C.3 1 noname -0.0533 6 C2 1.1497 0.4131 6.5015 C.3 1 noname -0.0530 7 C3 -1.9796 6.5572 -1.8040 C.3 1 noname -0.0533 8 C4 -1.5550 8.0143 -1.6108 C.3 1 noname -0.0530 9 C5 1.8064 -0.6126 4.3200 C.3 1 noname -0.0528 10 C6 3.2353 2.0083 14.0247 C.3 1 noname -0.0533 11 C7 2.1843 1.3069 13.1620 C.3 1 noname -0.0530 12 C8 -1.9519 15.9644 -1.2498 C.3 1 noname -0.0533 13 C9 -0.9941 14.7886 -1.4524 C.3 1 noname -0.0530 14 C10 0.3808 1.5592 7.1620 C.3 1 noname -0.0498 15 C11 -1.9803 5.8425 -0.4512 C.3 1 noname -0.0528 16 C12 -1.5542 8.7290 -2.9636 C.3 1 noname -0.0498 17 C13 3.9583 0.9737 14.8895 C.3 1 noname -0.0533 18 C14 1.4613 2.3415 12.2972 C.3 1 noname -0.0498 19 C15 -1.5624 16.7267 0.0184 C.3 1 noname -0.0533 20 C16 -1.3835 14.0263 -2.7205 C.3 1 noname -0.0498 21 C17 1.6941 -0.4922 2.7989 C.3 1 noname -0.0439 22 C18 0.4931 1.4388 8.6831 C.3 1 noname -0.0350 23 C19 -2.4049 4.3853 -0.6444 C.3 1 noname -0.0439 24 C20 5.0093 1.6751 15.7522 C.3 1 noname -0.0535 25 C21 -2.5202 17.9025 0.2210 C.3 1 noname -0.0535 26 C22 -1.1296 10.1861 -2.7704 C.3 1 noname -0.0350 27 C23 0.4103 1.6401 11.4345 C.3 1 noname -0.0350 28 C24 -0.4258 12.8505 -2.9231 C.3 1 noname -0.0350 29 C25 2.4664 -1.6435 2.1355 C.3 1 noname 0.0337 30 C26 -2.4057 3.6706 0.7084 C.3 1 noname 0.0337 31 C27 -0.2255 2.5100 9.3004 C.2 1 noname -0.0885 32 C28 5.7323 0.6406 16.6170 C.3 1 noname -0.0561 33 C29 -2.1307 18.6648 1.4891 C.3 1 noname -0.0561 34 C30 -0.2654 2.6070 10.6262 C.2 1 noname -0.0885 35 C31 -1.1289 10.8541 -4.0348 C.2 1 noname -0.0885 36 C32 -0.7898 12.1380 -4.1084 C.2 1 noname -0.0885 37 C33 1.6451 0.2054 -0.4470 C.3 1 noname 0.0667 38 C34 0.1322 -0.0368 -0.2997 C.3 1 noname -0.0021 39 C35 2.5797 -1.8518 0.6749 C.2 1 noname 0.1408 40 C36 -2.8142 2.2686 0.5225 C.2 1 noname 0.1399 41 C37 6.7833 1.3420 17.4797 C.3 1 noname -0.0654 42 C38 -3.0885 19.8407 1.6917 C.3 1 noname -0.0654 43 C39 -0.5904 1.2041 0.2509 C.3 1 noname 0.0589 44 C40 2.0281 1.0485 -1.7026 C.3 1 noname -0.0380 45 H1 -0.0115 0.4831 4.6884 H 1 noname 0.0266 46 H2 1.4587 1.4862 4.6593 H 1 noname 0.0266 47 H3 0.7285 -0.5395 6.8227 H 1 noname 0.0267 48 H4 2.1987 0.4635 6.7936 H 1 noname 0.0267 49 H5 -2.9812 6.5244 -2.2328 H 1 noname 0.0266 50 H6 -1.2800 6.0610 -2.4767 H 1 noname 0.0266 51 H7 -2.2546 8.5105 -0.9381 H 1 noname 0.0267 52 H8 -0.5534 8.0471 -1.1820 H 1 noname 0.0267 53 H9 1.3851 -1.5652 4.6411 H 1 noname 0.0267 54 H10 2.8553 -0.5622 4.6120 H 1 noname 0.0267 55 H11 2.7477 2.7417 14.6669 H 1 noname 0.0266 56 H12 3.9567 2.5116 13.3810 H 1 noname 0.0266 57 H13 1.4629 0.8035 13.8057 H 1 noname 0.0267 58 H14 2.6719 0.5735 12.5198 H 1 noname 0.0267 59 H15 -2.9707 15.5901 -1.1502 H 1 noname 0.0266 60 H16 -1.8928 16.6333 -2.1084 H 1 noname 0.0266 61 H17 -1.0532 14.1197 -0.5938 H 1 noname 0.0267 62 H18 0.0248 15.1629 -1.5519 H 1 noname 0.0267 63 H19 -0.6681 1.5089 6.8699 H 1 noname 0.0270 64 H20 0.8021 2.5119 6.8408 H 1 noname 0.0270 65 H21 -2.6799 6.3386 0.2215 H 1 noname 0.0267 66 H22 -0.9787 5.8752 -0.0224 H 1 noname 0.0267 67 H23 -2.5558 8.6962 -3.3924 H 1 noname 0.0270 68 H24 -0.8546 8.2328 -3.6363 H 1 noname 0.0270 69 H25 3.2369 0.4704 15.5332 H 1 noname 0.0266 70 H26 4.4459 0.2403 14.2473 H 1 noname 0.0266 71 H27 0.9737 3.0748 12.9394 H 1 noname 0.0270 72 H28 2.1827 2.8448 11.6535 H 1 noname 0.0270 73 H29 -1.6215 16.0578 0.8770 H 1 noname 0.0266 74 H30 -0.5436 17.1010 -0.0812 H 1 noname 0.0266 75 H31 -2.4024 13.6520 -2.6210 H 1 noname 0.0270 76 H32 -1.3244 14.6952 -3.5791 H 1 noname 0.0270 77 H33 0.6452 -0.5426 2.5068 H 1 noname 0.0272 78 H34 2.1153 0.4605 2.4777 H 1 noname 0.0272 79 H35 0.0719 0.4862 9.0042 H 1 noname 0.0309 80 H36 1.5420 1.4892 8.9751 H 1 noname 0.0309 81 H37 -3.4065 4.3525 -1.0732 H 1 noname 0.0272 82 H38 -1.7053 3.8892 -1.3171 H 1 noname 0.0272 83 H39 4.5217 2.4085 16.3944 H 1 noname 0.0266 84 H40 5.7307 2.1785 15.1085 H 1 noname 0.0266 85 H41 -3.5391 17.5283 0.3205 H 1 noname 0.0266 86 H42 -2.4611 18.5714 -0.6376 H 1 noname 0.0266 87 H43 -1.8292 10.6823 -2.0977 H 1 noname 0.0309 88 H44 -0.1280 10.2189 -2.3416 H 1 noname 0.0309 89 H45 -0.3111 1.1367 12.0782 H 1 noname 0.0309 90 H46 0.8979 0.9067 10.7923 H 1 noname 0.0309 91 H47 -0.4849 12.1816 -2.0645 H 1 noname 0.0309 92 H48 0.5931 13.2248 -3.0227 H 1 noname 0.0309 93 H49 2.2006 -2.5844 2.6172 H 1 noname 0.0372 94 H50 3.5015 -1.5414 2.4617 H 1 noname 0.0372 95 H51 -3.1053 4.1668 1.3810 H 1 noname 0.0372 96 H52 -1.4041 3.7034 1.1372 H 1 noname 0.0372 97 H53 -0.6933 3.1795 8.7408 H 1 noname 0.0572 98 H54 5.0109 0.1372 17.2608 H 1 noname 0.0264 99 H55 6.2200 -0.0928 15.9748 H 1 noname 0.0264 100 H56 -2.1899 17.9960 2.3477 H 1 noname 0.0264 101 H57 -1.1119 19.0391 1.3896 H 1 noname 0.0264 102 H58 -0.7629 3.3486 11.0535 H 1 noname 0.0572 103 H59 -1.3809 10.3609 -4.8553 H 1 noname 0.0572 104 H60 -0.7893 12.6005 -4.9837 H 1 noname 0.0572 105 H61 2.0355 0.7507 0.4015 H 1 noname 0.0607 106 H62 -0.2893 -0.3025 -1.2691 H 1 noname 0.0317 107 H63 -0.0554 -0.8517 0.3995 H 1 noname 0.0317 108 H64 7.2984 0.6049 18.0959 H 1 noname 0.0230 109 H65 6.2957 2.0754 18.1220 H 1 noname 0.0230 110 H66 7.5047 1.8453 16.8360 H 1 noname 0.0230 111 H67 -2.8111 20.3837 2.5952 H 1 noname 0.0230 112 H68 -4.1074 19.4664 1.7913 H 1 noname 0.0230 113 H69 -3.0294 20.5096 0.8331 H 1 noname 0.0230 114 H70 -0.2438 2.0913 -0.2789 H 1 noname 0.0574 115 H71 -0.2408 1.3767 1.2688 H 1 noname 0.0574 116 H72 1.5219 2.0130 -1.6608 H 1 noname 0.0257 117 H73 1.7231 0.5170 -2.6040 H 1 noname 0.0257 118 H74 3.1067 1.2047 -1.7202 H 1 noname 0.0257 @BOND 1 1 37 1 2 1 39 1 3 2 40 1 4 2 43 1 5 3 39 2 6 4 40 2 7 5 6 1 8 5 9 1 9 5 45 1 10 5 46 1 11 6 14 1 12 6 47 1 13 6 48 1 14 7 8 1 15 7 15 1 16 7 49 1 17 7 50 1 18 8 16 1 19 8 51 1 20 8 52 1 21 9 21 1 22 9 53 1 23 9 54 1 24 10 11 1 25 10 17 1 26 10 55 1 27 10 56 1 28 11 18 1 29 11 57 1 30 11 58 1 31 12 13 1 32 12 19 1 33 12 59 1 34 12 60 1 35 13 20 1 36 13 61 1 37 13 62 1 38 14 22 1 39 14 63 1 40 14 64 1 41 15 23 1 42 15 65 1 43 15 66 1 44 16 26 1 45 16 67 1 46 16 68 1 47 17 24 1 48 17 69 1 49 17 70 1 50 18 27 1 51 18 71 1 52 18 72 1 53 19 25 1 54 19 73 1 55 19 74 1 56 20 28 1 57 20 75 1 58 20 76 1 59 21 29 1 60 21 77 1 61 21 78 1 62 22 31 1 63 22 79 1 64 22 80 1 65 23 30 1 66 23 81 1 67 23 82 1 68 24 32 1 69 24 83 1 70 24 84 1 71 25 33 1 72 25 85 1 73 25 86 1 74 26 35 1 75 26 87 1 76 26 88 1 77 27 34 1 78 27 89 1 79 27 90 1 80 28 36 1 81 28 91 1 82 28 92 1 83 29 39 1 84 29 93 1 85 29 94 1 86 30 40 1 87 30 95 1 88 30 96 1 89 31 34 2 90 31 97 1 91 32 41 1 92 32 98 1 93 32 99 1 94 33 42 1 95 33 100 1 96 33 101 1 97 34 102 1 98 35 36 2 99 35 103 1 100 36 104 1 101 37 38 1 102 37 44 1 103 37 105 1 104 38 43 1 105 38 106 1 106 38 107 1 107 41 108 1 108 41 109 1 109 41 110 1 110 42 111 1 111 42 112 1 112 42 113 1 113 43 114 1 114 43 115 1 115 44 116 1 116 44 117 1 117 44 118 1 @SUBSTRUCTURE 1 noname 1