@MOLECULE 76965644 113 120 1 SMALL USER_CHARGES @ATOM 1 O1 -7.3486 10.3080 -2.6883 O.3 1 noname -0.3924 2 O2 9.4983 7.0732 -2.4507 O.3 1 noname -0.3924 3 O3 -3.3080 20.1104 -5.1667 O.3 1 noname -0.2870 4 O4 5.3879 -0.7179 3.3510 O.3 1 noname -0.2870 5 C1 -4.4752 12.6258 -3.0179 C.3 1 noname -0.0297 6 C2 6.5244 5.7322 -0.9112 C.3 1 noname -0.0297 7 C3 -5.6709 11.8874 -3.7574 C.3 1 noname -0.0033 8 C4 7.5341 5.5663 -2.0914 C.3 1 noname -0.0033 9 C5 -3.7213 13.6918 -3.9234 C.3 1 noname -0.0279 10 C6 5.6682 4.4531 -0.6906 C.3 1 noname -0.0279 11 C7 -4.8963 14.7007 -4.3555 C.3 1 noname 0.0130 12 C8 6.8058 3.3731 -0.3002 C.3 1 noname 0.0130 13 C9 -6.6371 12.8375 -4.5276 C.3 1 noname -0.0445 14 C10 8.2733 4.1982 -2.2497 C.3 1 noname -0.0445 15 C11 -6.3210 11.2705 -2.4774 C.3 1 noname 0.0598 16 C12 8.4589 6.6946 -1.5657 C.3 1 noname 0.0598 17 C13 -3.8810 11.4849 -2.1488 C.3 1 noname -0.0470 18 C14 6.1245 7.2151 -0.9886 C.3 1 noname -0.0470 19 C15 -2.4351 14.4524 -3.3624 C.3 1 noname -0.0336 20 C16 4.3626 4.4263 0.2180 C.3 1 noname -0.0336 21 C17 -5.9203 13.9833 -5.2942 C.3 1 noname -0.0454 22 C18 7.5772 2.9699 -1.6050 C.3 1 noname -0.0454 23 C19 -5.1333 10.7166 -1.6428 C.3 1 noname -0.0261 24 C20 7.4935 7.8761 -1.2305 C.3 1 noname -0.0261 25 C21 -5.2998 10.8129 -4.8503 C.3 1 noname -0.0569 26 C22 7.0293 5.7719 -3.5613 C.3 1 noname -0.0569 27 C23 -4.4742 16.1081 -4.6672 C.2 1 noname -0.0705 28 C24 6.3948 2.2558 0.6031 C.2 1 noname -0.0705 29 C25 -2.7339 15.8726 -2.8310 C.3 1 noname 0.0099 30 C26 4.5675 3.7512 1.5963 C.3 1 noname 0.0099 31 C27 -1.6070 13.7825 -2.2431 C.3 1 noname -0.0498 32 C28 3.6696 5.7659 0.5530 C.3 1 noname -0.0498 33 C29 -3.4093 16.6763 -3.8703 C.2 1 noname -0.0485 34 C30 5.3033 2.4756 1.5393 C.2 1 noname -0.0485 35 C31 -0.8184 12.5459 -2.7009 C.3 1 noname -0.0530 36 C32 2.8739 6.4281 -0.5879 C.3 1 noname -0.0530 37 C33 -5.1574 16.9425 -5.6137 C.2 1 noname -0.0541 38 C34 7.1416 1.0454 0.6476 C.2 1 noname -0.0541 39 C35 -2.9885 18.0265 -4.0347 C.2 1 noname -0.0368 40 C36 4.9533 1.4604 2.4801 C.2 1 noname -0.0368 41 C37 -0.2422 11.8250 -1.4843 C.3 1 noname -0.0533 42 C38 2.4102 7.8189 -0.1453 C.3 1 noname -0.0533 43 C39 -4.7509 18.2968 -5.7635 C.2 1 noname -0.0411 44 C40 6.7846 0.0379 1.5842 C.2 1 noname -0.0411 45 C41 -3.6786 18.8244 -4.9900 C.2 1 noname -0.0098 46 C42 5.7103 0.2555 2.4730 C.2 1 noname -0.0098 47 C43 0.3207 10.4848 -1.9545 C.3 1 noname -0.0533 48 C44 1.6363 8.4831 -1.2850 C.3 1 noname -0.0533 49 C45 1.0720 9.8198 -0.8024 C.3 1 noname -0.0533 50 H1 -4.8308 13.2863 -2.2141 H 1 noname 0.0312 51 H2 6.9780 5.7771 0.1052 H 1 noname 0.0312 52 H3 -3.3598 13.1639 -4.8159 H 1 noname 0.0315 53 H4 5.2707 4.1910 -1.6799 H 1 noname 0.0315 54 H5 -5.4823 14.9430 -3.4573 H 1 noname 0.0355 55 H6 7.5818 3.8068 0.3604 H 1 noname 0.0355 56 H7 -7.2399 12.2555 -5.2247 H 1 noname 0.0273 57 H8 -7.2562 13.3194 -3.7709 H 1 noname 0.0273 58 H9 9.2879 4.2863 -1.8612 H 1 noname 0.0273 59 H10 8.4239 4.0004 -3.3110 H 1 noname 0.0273 60 H11 -6.7851 12.0701 -1.8811 H 1 noname 0.0605 61 H12 8.9776 6.3655 -0.6149 H 1 noname 0.0605 62 H13 -3.3502 11.9143 -1.2991 H 1 noname 0.0270 63 H14 -3.2783 10.8267 -2.7746 H 1 noname 0.0270 64 H15 5.7313 7.5362 -0.0241 H 1 noname 0.0270 65 H16 5.4673 7.3848 -1.8415 H 1 noname 0.0270 66 H17 -1.7473 14.6161 -4.2021 H 1 noname 0.0309 67 H18 3.6156 3.8068 -0.2913 H 1 noname 0.0309 68 H19 -5.3959 13.5711 -6.1563 H 1 noname 0.0273 69 H20 -6.6872 14.6775 -5.6377 H 1 noname 0.0273 70 H21 8.3242 2.2129 -1.3661 H 1 noname 0.0273 71 H22 6.8431 2.5586 -2.2977 H 1 noname 0.0273 72 H23 -5.0126 9.6522 -1.8445 H 1 noname 0.0293 73 H24 -5.3344 10.8914 -0.5859 H 1 noname 0.0293 74 H25 7.8257 8.3686 -0.3166 H 1 noname 0.0293 75 H26 7.4012 8.5909 -2.0482 H 1 noname 0.0293 76 H27 -6.2130 10.3916 -5.2705 H 1 noname 0.0237 77 H28 -4.7198 11.2860 -5.6428 H 1 noname 0.0237 78 H29 -4.7099 10.0184 -4.3932 H 1 noname 0.0237 79 H30 7.8567 5.6196 -4.2543 H 1 noname 0.0237 80 H31 6.6424 6.7846 -3.6744 H 1 noname 0.0237 81 H32 6.2377 5.0543 -3.7774 H 1 noname 0.0237 82 H33 -1.8004 16.3578 -2.5460 H 1 noname 0.0319 83 H34 -3.4129 15.7345 -1.9896 H 1 noname 0.0319 84 H35 5.0849 4.4394 2.2647 H 1 noname 0.0319 85 H36 3.6166 3.6049 2.1086 H 1 noname 0.0319 86 H37 -0.9211 14.5120 -1.8125 H 1 noname 0.0269 87 H38 -2.2627 13.5120 -1.4155 H 1 noname 0.0269 88 H39 4.4071 6.4701 0.9380 H 1 noname 0.0269 89 H40 2.9451 5.5909 1.3483 H 1 noname 0.0269 90 H41 -8.0832 10.7190 -3.1902 H 1 noname 0.2104 91 H42 10.0313 7.7870 -2.0422 H 1 noname 0.2104 92 H43 -0.0059 12.8559 -3.3580 H 1 noname 0.0266 93 H44 -1.4624 11.8417 -3.2276 H 1 noname 0.0266 94 H45 3.5096 6.5203 -1.4685 H 1 noname 0.0266 95 H46 2.0306 5.8087 -0.8934 H 1 noname 0.0266 96 H47 -5.9250 16.5689 -6.1719 H 1 noname 0.0626 97 H48 7.9268 0.9020 0.0124 H 1 noname 0.0626 98 H49 -2.2184 18.4092 -3.4862 H 1 noname 0.0653 99 H50 4.1845 1.5947 3.1369 H 1 noname 0.0653 100 H51 0.5594 12.4244 -1.0527 H 1 noname 0.0266 101 H52 -1.0062 11.6270 -0.7325 H 1 noname 0.0266 102 H53 3.2781 8.4278 0.1077 H 1 noname 0.0266 103 H54 1.7741 7.7602 0.7379 H 1 noname 0.0266 104 H55 -5.2330 18.8970 -6.4327 H 1 noname 0.0650 105 H56 7.3033 -0.8398 1.6140 H 1 noname 0.0650 106 H57 1.0046 10.6499 -2.7870 H 1 noname 0.0266 107 H58 -0.4671 9.8374 -2.3398 H 1 noname 0.0266 108 H59 2.3061 8.6545 -2.1276 H 1 noname 0.0266 109 H60 0.7975 7.8652 -1.6057 H 1 noname 0.0266 110 H61 1.8900 10.4649 -0.4817 H 1 noname 0.0266 111 H62 0.3950 9.6511 0.0350 H 1 noname 0.0266 112 H63 -2.5627 20.3210 -4.5662 H 1 noname 0.2181 113 H64 4.6287 -0.4263 3.8979 H 1 noname 0.2181 @BOND 1 15 1 1 2 1 90 1 3 16 2 1 4 2 91 1 5 3 45 1 6 3 112 1 7 4 46 1 8 4 113 1 9 5 7 1 10 5 9 1 11 5 17 1 12 5 50 1 13 6 8 1 14 6 10 1 15 6 18 1 16 6 51 1 17 7 13 1 18 7 15 1 19 7 25 1 20 8 14 1 21 8 16 1 22 8 26 1 23 9 11 1 24 9 19 1 25 9 52 1 26 10 12 1 27 10 20 1 28 10 53 1 29 11 21 1 30 11 27 1 31 11 54 1 32 12 22 1 33 12 28 1 34 12 55 1 35 13 21 1 36 13 56 1 37 13 57 1 38 14 22 1 39 14 58 1 40 14 59 1 41 15 23 1 42 15 60 1 43 16 24 1 44 16 61 1 45 17 23 1 46 17 62 1 47 17 63 1 48 18 24 1 49 18 64 1 50 18 65 1 51 19 29 1 52 19 31 1 53 19 66 1 54 20 30 1 55 20 32 1 56 20 67 1 57 21 68 1 58 21 69 1 59 22 70 1 60 22 71 1 61 23 72 1 62 23 73 1 63 24 74 1 64 24 75 1 65 25 76 1 66 25 77 1 67 25 78 1 68 26 79 1 69 26 80 1 70 26 81 1 71 27 33 2 72 27 37 1 73 28 34 2 74 28 38 1 75 29 33 1 76 29 82 1 77 29 83 1 78 30 34 1 79 30 84 1 80 30 85 1 81 31 35 1 82 31 86 1 83 31 87 1 84 32 36 1 85 32 88 1 86 32 89 1 87 33 39 1 88 34 40 1 89 35 41 1 90 35 92 1 91 35 93 1 92 36 42 1 93 36 94 1 94 36 95 1 95 37 43 2 96 37 96 1 97 38 44 2 98 38 97 1 99 39 45 2 100 39 98 1 101 40 46 2 102 40 99 1 103 41 47 1 104 41 100 1 105 41 101 1 106 42 48 1 107 42 102 1 108 42 103 1 109 43 45 1 110 43 104 1 111 44 46 1 112 44 105 1 113 47 49 1 114 47 106 1 115 47 107 1 116 48 49 1 117 48 108 1 118 48 109 1 119 49 110 1 120 49 111 1 @SUBSTRUCTURE 1 noname 1