@MOLECULE 91618075 77 82 1 SMALL USER_CHARGES @ATOM 1 O1 8.5149 3.9137 2.7168 O.3 1 noname -0.2030 2 O2 5.3437 2.7121 4.1847 O.3 1 noname -0.3894 3 O3 6.9087 6.5171 4.4424 O.3 1 noname -0.2079 4 O4 6.7477 6.7751 2.2108 O.2 1 noname -0.2523 5 O5 9.4528 3.2380 4.6498 O.2 1 noname -0.2577 6 O6 11.8271 7.1901 0.9776 O.3 1 noname -0.2641 7 O7 13.7209 5.7027 5.0671 O.3 1 noname -0.2641 8 O8 13.8508 7.2696 2.8231 O.3 1 noname -0.2543 9 N1 6.0546 5.8751 -0.5028 N.3 1 noname -0.2943 10 N2 3.8077 8.6929 -0.0025 N.3 1 noname -0.0790 11 C1 4.9375 4.3658 1.7274 C.3 1 noname -0.0206 12 C2 5.9937 3.6882 0.7860 C.3 1 noname -0.0222 13 C3 4.0194 5.3774 0.9706 C.3 1 noname -0.0280 14 C4 5.5200 4.8736 3.1229 C.3 1 noname 0.0767 15 C5 4.9314 6.4632 0.3240 C.3 1 noname 0.0485 16 C6 6.8554 4.7894 0.1127 C.3 1 noname 0.0021 17 C7 6.8794 2.6449 1.5224 C.3 1 noname -0.0191 18 C8 6.2863 3.6987 3.8161 C.3 1 noname 0.0933 19 C9 7.3946 3.0573 2.9242 C.3 1 noname 0.0946 20 C10 4.2370 7.4973 -0.4602 C.2 1 noname -0.1109 21 C11 5.8105 5.5134 -1.9224 C.3 1 noname 0.0030 22 C12 4.6279 6.2291 -2.6380 C.3 1 noname 0.0258 23 C13 4.0753 7.3443 -1.8307 C.2 1 noname -0.0255 24 C14 6.4420 6.1293 3.2365 C.2 1 noname 0.1421 25 C15 3.3777 8.4922 -2.2108 C.2 1 noname -0.0298 26 C16 3.2521 9.3043 -1.0541 C.2 1 noname -0.0876 27 C17 2.8544 8.8964 -3.4740 C.2 1 noname -0.0395 28 C18 9.5121 3.9528 3.6261 C.2 1 noname 0.0898 29 C19 2.5950 10.5779 -1.0863 C.2 1 noname -0.0438 30 C20 2.2043 10.1610 -3.5168 C.2 1 noname -0.0540 31 C21 8.1625 7.1765 4.5399 C.3 1 noname 0.0453 32 C22 2.0827 10.9874 -2.3432 C.2 1 noname -0.0511 33 C23 10.6046 4.7880 3.4239 C.2 1 noname 0.0017 34 C24 11.6313 4.8283 4.3601 C.2 1 noname 0.0204 35 C25 10.6705 5.5829 2.2855 C.2 1 noname 0.0204 36 C26 11.7631 6.4181 2.0833 C.2 1 noname 0.0514 37 C27 12.7238 5.6635 4.1578 C.2 1 noname 0.0514 38 C28 12.7897 6.4584 3.0195 C.2 1 noname 0.0713 39 C29 11.2174 8.4453 1.2408 C.3 1 noname 0.0424 40 C30 13.4384 6.7009 6.0367 C.3 1 noname 0.0424 41 C31 14.8550 6.5695 2.1034 C.3 1 noname 0.0425 42 H1 4.2338 3.5743 1.9596 H 1 noname 0.0316 43 H2 5.4916 3.1210 -0.0170 H 1 noname 0.0320 44 H3 3.3382 5.8497 1.6784 H 1 noname 0.0289 45 H4 3.5075 4.8416 0.1712 H 1 noname 0.0289 46 H5 4.6651 5.1712 3.7454 H 1 noname 0.0440 47 H6 5.3258 7.0278 1.1500 H 1 noname 0.0531 48 H7 7.4966 4.3371 -0.6439 H 1 noname 0.0433 49 H8 7.4112 5.2439 0.9329 H 1 noname 0.0433 50 H9 6.3418 1.6996 1.5965 H 1 noname 0.0297 51 H10 7.7342 2.4015 0.8913 H 1 noname 0.0297 52 H11 6.7164 4.0294 4.7623 H 1 noname 0.0636 53 H12 7.7775 2.1659 3.4293 H 1 noname 0.0637 54 H13 5.6861 4.4338 -2.0061 H 1 noname 0.0434 55 H14 6.7435 5.7341 -2.4411 H 1 noname 0.0434 56 H15 3.8391 5.5065 -2.8473 H 1 noname 0.0330 57 H16 4.9055 6.5799 -3.6320 H 1 noname 0.0330 58 H17 3.8861 9.0368 0.9011 H 1 noname 0.1525 59 H18 5.8054 1.9662 4.6215 H 1 noname 0.2105 60 H19 2.9416 8.3095 -4.3037 H 1 noname 0.0629 61 H20 2.5013 11.1569 -0.2518 H 1 noname 0.0642 62 H21 1.8148 10.4907 -4.4000 H 1 noname 0.0622 63 H22 8.3697 7.4106 5.5841 H 1 noname 0.0536 64 H23 8.1341 8.0987 3.9596 H 1 noname 0.0536 65 H24 8.9462 6.5264 4.1509 H 1 noname 0.0536 66 H25 1.6157 11.8911 -2.4185 H 1 noname 0.0623 67 H26 11.5829 4.2451 5.1954 H 1 noname 0.0659 68 H27 9.9171 5.5533 1.5985 H 1 noname 0.0659 69 H28 11.2690 9.0686 0.3481 H 1 noname 0.0535 70 H29 10.1741 8.2917 1.5168 H 1 noname 0.0535 71 H30 11.7409 8.9390 2.0595 H 1 noname 0.0535 72 H31 14.2435 6.7325 6.7708 H 1 noname 0.0535 73 H32 12.4992 6.4656 6.5374 H 1 noname 0.0535 74 H33 13.3557 7.6708 5.5462 H 1 noname 0.0535 75 H34 15.7118 7.2244 1.9448 H 1 noname 0.0535 76 H35 14.4569 6.2523 1.1396 H 1 noname 0.0535 77 H36 15.1672 5.6944 2.6734 H 1 noname 0.0535 @BOND 1 19 1 1 2 1 28 1 3 18 2 1 4 2 59 1 5 3 24 1 6 3 31 1 7 4 24 2 8 5 28 2 9 6 36 1 10 6 39 1 11 7 37 1 12 7 40 1 13 8 38 1 14 8 41 1 15 9 15 1 16 9 16 1 17 9 21 1 18 10 20 1 19 10 26 1 20 10 58 1 21 11 12 1 22 11 13 1 23 11 14 1 24 11 42 1 25 12 16 1 26 12 17 1 27 12 43 1 28 13 15 1 29 13 44 1 30 13 45 1 31 14 18 1 32 14 24 1 33 14 46 1 34 15 20 1 35 15 47 1 36 16 48 1 37 16 49 1 38 17 19 1 39 17 50 1 40 17 51 1 41 18 19 1 42 18 52 1 43 19 53 1 44 20 23 2 45 21 22 1 46 21 54 1 47 21 55 1 48 22 23 1 49 22 56 1 50 22 57 1 51 23 25 1 52 25 26 1 53 25 27 2 54 26 29 2 55 27 30 1 56 27 60 1 57 28 33 1 58 29 32 1 59 29 61 1 60 30 32 2 61 30 62 1 62 31 63 1 63 31 64 1 64 31 65 1 65 32 66 1 66 33 34 2 67 33 35 1 68 34 37 1 69 34 67 1 70 35 36 2 71 35 68 1 72 36 38 1 73 37 38 2 74 39 69 1 75 39 70 1 76 39 71 1 77 40 72 1 78 40 73 1 79 40 74 1 80 41 75 1 81 41 76 1 82 41 77 1 @SUBSTRUCTURE 1 noname 1