@MOLECULE 102115578 74 78 1 SMALL USER_CHARGES @ATOM 1 O1 3.0921 -1.5310 -0.5154 O.3 1 noname -0.3651 2 O2 1.0905 0.3523 -2.1259 O.3 1 noname -0.1947 3 O3 0.4263 2.9113 -0.9483 O.2 1 noname -0.2848 4 O4 1.4779 -1.8609 -2.6559 O.2 1 noname -0.2529 5 O5 4.7673 -1.8466 -2.4002 O.3 1 noname -0.3848 6 O6 5.1762 1.3402 -3.3157 O.2 1 noname -0.2903 7 N1 -0.3955 1.5003 0.5884 N.3 1 noname -0.0666 8 C1 3.2825 -1.2594 0.8579 C.3 1 noname 0.0958 9 C2 3.6762 -0.2229 -0.2015 C.3 1 noname 0.0970 10 C3 0.7869 -0.4314 0.2732 C.3 1 noname 0.0193 11 C4 1.8216 -1.0079 1.3789 C.3 1 noname -0.0050 12 C5 1.3321 0.6682 -0.7304 C.3 1 noname 0.1641 13 C6 2.8579 1.0706 -0.5825 C.3 1 noname 0.0447 14 C7 -0.5154 0.1182 0.8431 C.3 1 noname 0.0246 15 C8 4.3233 -2.2206 1.4373 C.3 1 noname -0.0329 16 C9 0.4350 1.7864 -0.4133 C.2 1 noname 0.0553 17 C10 2.0292 -0.1876 2.6917 C.3 1 noname -0.0592 18 C11 3.2295 2.1111 0.3801 C.2 1 noname -0.0821 19 C12 -1.8020 -0.4544 0.1740 C.3 1 noname -0.0115 20 C13 4.4355 2.7070 0.5603 C.2 1 noname -0.0846 21 C14 -3.0005 0.1058 0.8377 C.2 1 noname -0.0543 22 C15 1.6948 -0.6410 -2.8708 C.2 1 noname 0.1447 23 C16 5.6404 2.6131 -0.2613 C.3 1 noname -0.0289 24 C17 2.5129 -0.2162 -4.0236 C.3 1 noname 0.0366 25 C18 -3.9234 0.8793 0.1002 C.2 1 noname -0.0568 26 C19 -3.2124 -0.0970 2.2276 C.2 1 noname -0.0568 27 C20 6.6430 1.4353 0.0586 C.3 1 noname -0.0220 28 C21 3.7811 -1.0584 -4.3884 C.3 1 noname -0.0101 29 C22 -5.0357 1.4471 0.7461 C.2 1 noname -0.0604 30 C23 -4.3097 0.4892 2.8744 C.2 1 noname -0.0604 31 C24 5.0499 -1.0439 -3.4913 C.3 1 noname 0.1171 32 C25 7.7990 1.9630 0.9908 C.3 1 noname -0.0587 33 C26 7.2913 0.7167 -1.0981 C.2 1 noname -0.0382 34 C27 -5.2244 1.2546 2.1294 C.2 1 noname -0.0616 35 C28 6.9314 0.2606 -2.3405 C.2 1 noname 0.0312 36 C29 5.6944 0.2453 -3.0052 C.2 1 noname 0.1084 37 C30 7.9806 -0.2649 -3.2248 C.3 1 noname -0.0365 38 H1 4.7037 -0.2245 -0.4803 H 1 noname 0.0641 39 H2 0.5066 -1.2967 -0.3377 H 1 noname 0.0358 40 H3 1.4464 -1.9818 1.6589 H 1 noname 0.0335 41 H4 3.1897 1.4399 -1.5782 H 1 noname 0.0409 42 H5 -0.5519 -0.0605 1.9050 H 1 noname 0.0477 43 H6 4.4427 -2.0791 2.4986 H 1 noname 0.0261 44 H7 4.0073 -3.2411 1.2350 H 1 noname 0.0261 45 H8 5.3023 -2.0776 0.9707 H 1 noname 0.0261 46 H9 1.1008 0.0320 3.2233 H 1 noname 0.0234 47 H10 2.5373 0.7644 2.5181 H 1 noname 0.0234 48 H11 2.6543 -0.7476 3.3942 H 1 noname 0.0234 49 H12 -0.8888 2.1859 1.0704 H 1 noname 0.1314 50 H13 2.5287 2.3840 1.0145 H 1 noname 0.0577 51 H14 -1.8004 -1.5343 0.2899 H 1 noname 0.0332 52 H15 -1.7608 -0.2514 -0.9057 H 1 noname 0.0332 53 H16 4.4869 3.3096 1.3387 H 1 noname 0.0572 54 H17 5.3583 2.6459 -1.3044 H 1 noname 0.0315 55 H18 6.1430 3.5808 -0.1273 H 1 noname 0.0315 56 H19 1.8551 -0.2186 -4.8992 H 1 noname 0.0373 57 H20 2.8115 0.8172 -3.8423 H 1 noname 0.0373 58 H21 -3.7914 1.0434 -0.9056 H 1 noname 0.0625 59 H22 -2.5643 -0.6559 2.7969 H 1 noname 0.0625 60 H23 6.1457 0.6958 0.6931 H 1 noname 0.0346 61 H24 3.4779 -2.1117 -4.4948 H 1 noname 0.0303 62 H25 4.1286 -0.7335 -5.3715 H 1 noname 0.0303 63 H26 -5.7013 2.0021 0.2039 H 1 noname 0.0622 64 H27 -4.4297 0.3570 3.8834 H 1 noname 0.0622 65 H28 5.7639 -1.6601 -4.0229 H 1 noname 0.0687 66 H29 8.4900 1.1652 1.2796 H 1 noname 0.0236 67 H30 7.4325 2.3978 1.9218 H 1 noname 0.0236 68 H31 8.3846 2.7115 0.4545 H 1 noname 0.0236 69 H32 8.2360 0.4822 -0.8759 H 1 noname 0.0582 70 H33 -6.0323 1.6699 2.5978 H 1 noname 0.0622 71 H34 4.0354 -1.2898 -2.0733 H 1 noname 0.2110 72 H35 8.4669 -1.1150 -2.7463 H 1 noname 0.0281 73 H36 7.5352 -0.5843 -4.1671 H 1 noname 0.0281 74 H37 8.7178 0.5145 -3.4171 H 1 noname 0.0281 @BOND 1 1 8 1 2 1 9 1 3 12 2 1 4 2 22 1 5 3 16 2 6 4 22 2 7 31 5 1 8 5 71 1 9 6 36 2 10 7 14 1 11 7 16 1 12 7 49 1 13 8 9 1 14 8 11 1 15 8 15 1 16 9 13 1 17 9 38 1 18 10 11 1 19 10 12 1 20 10 14 1 21 10 39 1 22 11 17 1 23 11 40 1 24 12 13 1 25 12 16 1 26 13 18 1 27 13 41 1 28 14 19 1 29 14 42 1 30 15 43 1 31 15 44 1 32 15 45 1 33 17 46 1 34 17 47 1 35 17 48 1 36 18 20 2 37 18 50 1 38 19 21 1 39 19 51 1 40 19 52 1 41 20 23 1 42 20 53 1 43 21 25 2 44 21 26 1 45 22 24 1 46 23 27 1 47 23 54 1 48 23 55 1 49 24 28 1 50 24 56 1 51 24 57 1 52 25 29 1 53 25 58 1 54 26 30 2 55 26 59 1 56 27 32 1 57 27 33 1 58 27 60 1 59 28 31 1 60 28 61 1 61 28 62 1 62 29 34 2 63 29 63 1 64 30 34 1 65 30 64 1 66 31 36 1 67 31 65 1 68 32 66 1 69 32 67 1 70 32 68 1 71 33 35 2 72 33 69 1 73 34 70 1 74 35 36 1 75 35 37 1 76 37 72 1 77 37 73 1 78 37 74 1 @SUBSTRUCTURE 1 noname 1