@MOLECULE DB01083 88 88 1 SMALL USER_CHARGES @ATOM 1 O1 2.5945 -1.1316 -0.9768 O.2 1 noname -0.2519 2 C1 2.9328 -0.4076 -0.0156 C.2 1 noname 0.1440 3 O2 3.8959 0.6354 0.1594 O.3 1 noname -0.2025 4 C2 2.4845 -0.2861 1.4308 C.3 1 noname 0.0720 5 C3 3.5300 0.8104 1.5306 C.3 1 noname 0.0819 6 C4 2.9551 -1.5125 2.2153 C.3 1 noname -0.0385 7 C5 2.8358 2.1627 1.7046 C.3 1 noname 0.0018 8 C6 2.5035 -1.3901 3.6720 C.3 1 noname -0.0524 9 C7 3.7891 3.2831 1.2842 C.3 1 noname 0.0699 10 C8 2.9741 -2.6164 4.4566 C.3 1 noname -0.0533 11 O3 3.1448 4.5382 1.4457 O.3 1 noname -0.1996 12 C9 5.0450 3.2385 2.1568 C.3 1 noname -0.0260 13 C10 2.5225 -2.4940 5.9133 C.3 1 noname -0.0535 14 C11 2.9684 5.3484 0.3804 C.2 1 noname 0.1501 15 C12 5.9983 4.3589 1.7364 C.3 1 noname -0.0508 16 C13 2.9931 -3.7204 6.6979 C.3 1 noname -0.0561 17 O4 2.4012 6.4532 0.5225 O.2 1 noname -0.2474 18 C14 3.4400 4.9342 -0.9378 C.3 1 noname 0.1001 19 C15 7.2542 4.3143 2.6091 C.3 1 noname -0.0532 20 C16 2.5416 -3.5980 8.1546 C.3 1 noname -0.0654 21 N1 4.3854 5.8661 -1.4130 N.3 1 noname -0.0769 22 C17 4.0914 3.5536 -0.8358 C.3 1 noname -0.0254 23 C18 8.2075 5.4348 2.1887 C.3 1 noname -0.0533 24 C19 4.1630 6.5132 -2.5300 C.2 1 noname 0.0330 25 C20 4.5856 3.1195 -2.2172 C.3 1 noname -0.0451 26 C21 9.4634 5.3901 3.0614 C.3 1 noname -0.0533 27 O5 4.9811 7.3195 -2.9412 O.2 1 noname -0.3022 28 C22 5.2370 1.7389 -2.1152 C.3 1 noname -0.0627 29 C23 3.4024 3.0549 -3.1851 C.3 1 noname -0.0627 30 C24 10.4166 6.5106 2.6409 C.3 1 noname -0.0533 31 C25 11.6726 6.4659 3.5136 C.3 1 noname -0.0533 32 C26 12.6258 7.5864 3.0932 C.3 1 noname -0.0533 33 C27 13.8817 7.5418 3.9659 C.3 1 noname -0.0535 34 C28 14.8350 8.6622 3.5454 C.3 1 noname -0.0561 35 C29 16.0909 8.6176 4.4181 C.3 1 noname -0.0654 36 H1 1.4444 -0.1530 1.7283 H 1 noname 0.0436 37 H2 4.3219 0.7637 2.2781 H 1 noname 0.0619 38 H3 2.4344 -2.3733 1.7958 H 1 noname 0.0276 39 H4 4.0447 -1.4838 2.2202 H 1 noname 0.0276 40 H5 2.0011 2.1803 1.0039 H 1 noname 0.0320 41 H6 2.6542 2.2881 2.7720 H 1 noname 0.0320 42 H7 3.0242 -0.5293 4.0916 H 1 noname 0.0267 43 H8 1.4139 -1.4187 3.6672 H 1 noname 0.0267 44 H9 4.0379 3.2176 0.2249 H 1 noname 0.0610 45 H10 2.4534 -3.4772 4.0370 H 1 noname 0.0266 46 H11 4.0637 -2.5878 4.4615 H 1 noname 0.0266 47 H12 4.7282 3.4607 3.1758 H 1 noname 0.0293 48 H13 5.5486 2.2974 1.9357 H 1 noname 0.0293 49 H14 3.0432 -1.6332 6.3329 H 1 noname 0.0266 50 H15 1.4329 -2.5227 5.9085 H 1 noname 0.0266 51 H16 6.3151 4.1367 0.7174 H 1 noname 0.0267 52 H17 5.4947 5.3000 1.9576 H 1 noname 0.0267 53 H18 2.4724 -4.5812 6.2783 H 1 noname 0.0264 54 H19 4.0827 -3.6917 6.7027 H 1 noname 0.0264 55 H20 2.6055 4.9598 -1.6386 H 1 noname 0.0578 56 H21 6.9374 4.5365 3.6281 H 1 noname 0.0266 57 H22 7.7578 3.3732 2.3879 H 1 noname 0.0266 58 H23 2.4100 -4.5933 8.5791 H 1 noname 0.0230 59 H24 3.2966 -3.0567 8.7248 H 1 noname 0.0230 60 H25 1.5964 -3.0567 8.1978 H 1 noname 0.0230 61 H26 5.2510 6.0771 -0.9372 H 1 noname 0.1315 62 H27 4.9746 3.6681 -0.2074 H 1 noname 0.0291 63 H28 3.3053 2.8551 -0.5491 H 1 noname 0.0291 64 H29 8.5243 5.2125 1.1697 H 1 noname 0.0266 65 H30 7.7039 6.3758 2.4098 H 1 noname 0.0266 66 H31 3.2682 6.3764 -3.1372 H 1 noname 0.1231 67 H32 5.3165 3.8399 -2.5845 H 1 noname 0.0298 68 H33 9.1466 5.6124 4.0803 H 1 noname 0.0266 69 H34 9.9669 4.4491 2.8402 H 1 noname 0.0266 70 H35 5.3625 1.4730 -1.0656 H 1 noname 0.0233 71 H36 4.6015 1.0003 -2.6037 H 1 noname 0.0233 72 H37 6.2112 1.7598 -2.6037 H 1 noname 0.0233 73 H38 2.4723 3.0041 -2.6190 H 1 noname 0.0233 74 H39 3.3974 3.9459 -3.8129 H 1 noname 0.0233 75 H40 3.4945 2.1686 -3.8129 H 1 noname 0.0233 76 H41 10.7335 6.2883 1.6219 H 1 noname 0.0266 77 H42 9.9131 7.4517 2.8621 H 1 noname 0.0266 78 H43 11.3557 6.6882 4.5326 H 1 noname 0.0266 79 H44 12.1761 5.5249 3.2925 H 1 noname 0.0266 80 H45 12.9427 7.3642 2.0742 H 1 noname 0.0266 81 H46 12.1223 8.5275 3.3144 H 1 noname 0.0266 82 H47 13.5649 7.7640 4.9849 H 1 noname 0.0266 83 H48 14.3853 6.6007 3.7447 H 1 noname 0.0266 84 H49 15.1518 8.4400 2.5265 H 1 noname 0.0264 85 H50 14.3315 9.6033 3.7666 H 1 noname 0.0264 86 H51 15.8034 8.6278 5.4695 H 1 noname 0.0230 87 H52 16.6505 7.7072 4.2033 H 1 noname 0.0230 88 H53 16.7137 9.4860 4.2033 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 5 1 7 5 7 1 8 6 8 1 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 12 15 1 16 13 16 1 17 14 17 2 18 14 18 1 19 15 19 1 20 16 20 1 21 18 21 1 22 18 22 1 23 19 23 1 24 21 24 1 25 22 25 1 26 23 26 1 27 24 27 2 28 25 28 1 29 25 29 1 30 26 30 1 31 30 31 1 32 31 32 1 33 32 33 1 34 33 34 1 35 34 35 1 36 4 36 1 37 5 37 1 38 6 38 1 39 6 39 1 40 7 40 1 41 7 41 1 42 8 42 1 43 8 43 1 44 9 44 1 45 10 45 1 46 10 46 1 47 12 47 1 48 12 48 1 49 13 49 1 50 13 50 1 51 15 51 1 52 15 52 1 53 16 53 1 54 16 54 1 55 18 55 1 56 19 56 1 57 19 57 1 58 20 58 1 59 20 59 1 60 20 60 1 61 21 61 1 62 22 62 1 63 22 63 1 64 23 64 1 65 23 65 1 66 24 66 1 67 25 67 1 68 26 68 1 69 26 69 1 70 28 70 1 71 28 71 1 72 28 72 1 73 29 73 1 74 29 74 1 75 29 75 1 76 30 76 1 77 30 77 1 78 31 78 1 79 31 79 1 80 32 80 1 81 32 81 1 82 33 82 1 83 33 83 1 84 34 84 1 85 34 85 1 86 35 86 1 87 35 87 1 88 35 88 1 @SUBSTRUCTURE 1 noname 1