@MOLECULE 21055 81 85 1 SMALL USER_CHARGES @ATOM 1 O1 1.4611 1.8509 -0.6086 O.2 1 noname -0.2567 2 C1 2.3992 2.4314 -0.0207 C.2 1 noname 0.1067 3 O2 3.1193 1.8773 1.0947 O.3 1 noname -0.2022 4 C2 2.8925 3.7387 -0.3773 C.2 1 noname 0.0671 5 C3 4.4603 1.6632 0.6298 C.3 1 noname 0.1011 6 C4 1.8947 4.6375 -0.3736 C.2 1 noname -0.0791 7 C5 4.3387 3.8164 -0.6600 C.3 1 noname 0.0695 8 C6 5.2440 3.0533 0.4198 C.3 1 noname 0.0354 9 C7 4.9925 0.3784 1.3207 C.3 1 noname 0.0741 10 N1 1.6551 5.8969 -0.6524 N.3 1 noname -0.1490 11 C8 4.8977 5.2435 -0.9241 C.2 1 noname 0.1807 12 C9 5.5447 3.9517 1.6048 C.2 1 noname 0.0030 13 C10 6.5662 2.6577 -0.3203 C.3 1 noname -0.0521 14 O3 4.1650 -0.7225 0.9748 O.3 1 noname -0.3818 15 C11 2.2748 6.7897 -1.5490 C.3 1 noname 0.0277 16 C12 1.3096 6.5826 0.5302 C.3 1 noname 0.0159 17 O4 5.2072 5.6739 -2.0561 O.2 1 noname -0.2689 18 C13 5.0248 6.0616 0.3690 C.2 1 noname 0.1418 19 C14 5.3321 5.3240 1.6120 C.2 1 noname 0.0646 20 C15 6.1961 3.3865 2.8228 C.3 1 noname 0.0903 21 C16 4.6516 -1.8974 1.6066 C.3 1 noname 0.0357 22 C17 1.6165 8.0907 -1.4734 C.2 1 noname -0.0486 23 C18 0.0582 5.9483 1.1406 C.3 1 noname 0.0482 24 O5 4.8743 7.3025 0.3701 O.2 1 noname -0.2743 25 C19 5.4112 6.1857 2.8425 C.3 1 noname -0.0041 26 O6 6.6208 2.0424 2.9210 O.3 1 noname -0.2023 27 C20 5.5230 3.9001 4.1179 C.3 1 noname -0.0136 28 C21 2.3432 9.2170 -1.1053 C.2 1 noname -0.0530 29 C22 0.2630 8.2029 -1.7695 C.2 1 noname -0.0530 30 C23 -0.2754 6.6106 2.2829 C.1 1 noname 0.0616 31 C24 5.7366 5.4425 4.1917 C.3 1 noname 0.0033 32 C25 4.1990 7.1076 3.1513 C.3 1 noname -0.0431 33 C26 7.9216 1.7604 3.1469 C.2 1 noname 0.1405 34 C27 1.7164 10.4555 -1.0333 C.2 1 noname -0.0594 35 C28 -0.3638 9.4415 -1.6974 C.2 1 noname -0.0594 36 N2 -0.5567 7.1689 3.2458 N.1 1 noname -0.1962 37 C29 4.6896 5.9310 5.2365 C.3 1 noname 0.0602 38 C30 7.2199 5.7266 4.6089 C.3 1 noname -0.0565 39 C31 3.8322 7.0383 4.6288 C.3 1 noname -0.0258 40 O7 8.2973 0.5714 3.2338 O.2 1 noname -0.2548 41 C32 8.8894 2.8441 3.2898 C.3 1 noname 0.0221 42 C33 0.3629 10.5678 -1.3294 C.2 1 noname -0.0613 43 O8 5.1835 6.4389 6.4768 O.3 1 noname -0.3924 44 H1 4.4875 1.3147 -0.4026 H 1 noname 0.0643 45 H2 0.9617 4.1939 -0.0260 H 1 noname 0.0757 46 H3 4.3228 3.3031 -1.6215 H 1 noname 0.0450 47 H4 5.9706 0.1440 0.9005 H 1 noname 0.0594 48 H5 4.8762 0.4961 2.3981 H 1 noname 0.0594 49 H6 7.3383 2.4267 0.4137 H 1 noname 0.0241 50 H7 6.3852 1.7829 -0.9448 H 1 noname 0.0241 51 H8 6.8955 3.4881 -0.9448 H 1 noname 0.0241 52 H9 3.2958 6.9200 -1.1903 H 1 noname 0.0484 53 H10 2.0946 6.3910 -2.5474 H 1 noname 0.0484 54 H11 2.1424 6.4166 1.2136 H 1 noname 0.0445 55 H12 1.0577 7.5947 0.2138 H 1 noname 0.0445 56 H13 7.2238 3.6893 2.6224 H 1 noname 0.0658 57 H14 4.6012 -1.7756 2.6886 H 1 noname 0.0529 58 H15 4.0414 -2.7498 1.3081 H 1 noname 0.0529 59 H16 5.6859 -2.0687 1.3081 H 1 noname 0.0529 60 H17 -0.7827 6.1155 0.4675 H 1 noname 0.0437 61 H18 0.3020 4.9374 1.4674 H 1 noname 0.0437 62 H19 6.2481 6.7775 2.4719 H 1 noname 0.0360 63 H20 4.4522 3.7274 4.0101 H 1 noname 0.0303 64 H21 6.0646 3.4589 4.9546 H 1 noname 0.0303 65 H22 3.4045 9.1289 -0.8732 H 1 noname 0.0626 66 H23 -0.3068 7.3197 -2.0581 H 1 noname 0.0626 67 H24 4.5253 8.1312 2.9672 H 1 noname 0.0274 68 H25 3.3462 6.7013 2.6074 H 1 noname 0.0274 69 H26 2.2862 11.3388 -0.7447 H 1 noname 0.0622 70 H27 -1.4251 9.5295 -1.9296 H 1 noname 0.0622 71 H28 4.1499 5.0416 5.5618 H 1 noname 0.0606 72 H29 7.2951 5.7410 5.6962 H 1 noname 0.0237 73 H30 7.8656 4.9441 4.2104 H 1 noname 0.0237 74 H31 7.5308 6.6923 4.2104 H 1 noname 0.0237 75 H32 4.1411 7.9785 5.0855 H 1 noname 0.0293 76 H33 2.7922 6.7177 4.6915 H 1 noname 0.0293 77 H34 9.0632 3.0388 4.3481 H 1 noname 0.0336 78 H35 9.8275 2.5585 2.8140 H 1 noname 0.0336 79 H36 8.4999 3.7441 2.8140 H 1 noname 0.0336 80 H37 -0.1286 11.5391 -1.2729 H 1 noname 0.0622 81 H38 5.4133 5.7067 7.0536 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 2 6 4 7 1 7 8 5 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 8 1 12 8 12 1 13 8 13 1 14 9 14 1 15 10 15 1 16 10 16 1 17 11 17 2 18 11 18 1 19 12 19 2 20 20 12 1 21 14 21 1 22 15 22 1 23 16 23 1 24 18 24 2 25 18 19 1 26 19 25 1 27 20 26 1 28 20 27 1 29 22 28 2 30 22 29 1 31 23 30 1 32 31 25 1 33 25 32 1 34 26 33 1 35 27 31 1 36 28 34 1 37 29 35 2 38 30 36 3 39 37 31 1 40 31 38 1 41 32 39 1 42 33 40 2 43 33 41 1 44 34 42 2 45 35 42 1 46 37 43 1 47 37 39 1 48 5 44 1 49 6 45 1 50 7 46 1 51 9 47 1 52 9 48 1 53 13 49 1 54 13 50 1 55 13 51 1 56 15 52 1 57 15 53 1 58 16 54 1 59 16 55 1 60 20 56 1 61 21 57 1 62 21 58 1 63 21 59 1 64 23 60 1 65 23 61 1 66 25 62 1 67 27 63 1 68 27 64 1 69 28 65 1 70 29 66 1 71 32 67 1 72 32 68 1 73 34 69 1 74 35 70 1 75 37 71 1 76 38 72 1 77 38 73 1 78 38 74 1 79 39 75 1 80 39 76 1 81 41 77 1 82 41 78 1 83 41 79 1 84 42 80 1 85 43 81 1 @SUBSTRUCTURE 1 noname 1