@MOLECULE 73425499 77 80 1 SMALL USER_CHARGES @ATOM 1 O1 -2.0013 -1.5242 6.2089 O.3 1 noname -0.2058 2 O2 -2.5105 -0.4113 8.0215 O.2 1 noname -0.2528 3 O3 1.6664 7.9261 4.9316 O.3 1 noname -0.3876 4 O4 2.8289 3.7877 8.0538 O.3 1 noname -0.2673 5 O5 2.3487 5.9992 6.7111 O.3 1 noname -0.2749 6 O6 -1.5162 8.5808 4.8495 O.3 1 noname -0.3955 7 O7 -1.4249 -2.3440 0.3248 O.3 1 noname -0.2672 8 O8 -1.2364 -0.2414 -1.5632 O.3 1 noname -0.2673 9 O9 4.7324 5.6278 1.4568 O.3 1 noname -0.2672 10 O10 3.6882 2.9938 1.3035 O.3 1 noname -0.2760 11 C1 -1.3458 0.3413 4.8468 C.3 1 noname -0.0006 12 C2 -1.0778 0.6433 6.3456 C.3 1 noname 0.0544 13 C3 -1.5560 2.0356 6.8384 C.3 1 noname -0.0152 14 C4 -1.6446 -1.1834 4.8994 C.3 1 noname 0.0603 15 C5 -0.1336 0.7168 3.9473 C.3 1 noname -0.0219 16 C6 -1.8412 -0.4500 6.9669 C.2 1 noname 0.1420 17 C7 -0.5657 3.1146 6.7475 C.2 1 noname -0.0568 18 C8 -0.4176 0.4531 2.5064 C.2 1 noname -0.0569 19 C9 -0.3225 6.4667 4.9880 C.3 1 noname 0.0578 20 C10 -0.9279 4.2920 5.9817 C.2 1 noname -0.0563 21 C11 0.0481 5.3315 5.9501 C.2 1 noname -0.0145 22 C12 0.6844 2.9381 7.4797 C.2 1 noname -0.0218 23 C13 0.8613 7.0606 4.1502 C.3 1 noname 0.0883 24 C14 1.2942 5.1523 6.6807 C.2 1 noname 0.0257 25 C15 1.6225 3.9737 7.3943 C.2 1 noname 0.0250 26 C16 -0.7012 -0.8496 2.0412 C.2 1 noname -0.0181 27 C17 -0.4563 1.5301 1.5787 C.2 1 noname -0.0592 28 C18 -1.1348 7.5284 5.7383 C.3 1 noname 0.0530 29 C19 1.6170 5.9709 3.4373 C.2 1 noname -0.0455 30 C20 -1.0618 -1.0829 0.7095 C.2 1 noname 0.0261 31 C21 -0.6564 1.2911 0.2115 C.2 1 noname -0.0212 32 C22 -0.9722 -0.0134 -0.2315 C.2 1 noname 0.0250 33 C23 2.8445 6.2926 2.8174 C.2 1 noname -0.0105 34 C24 1.1751 4.6122 3.3090 C.2 1 noname -0.0515 35 C25 3.5716 5.3146 2.0888 C.2 1 noname 0.0269 36 C26 1.9517 3.6321 2.7034 C.2 1 noname -0.0205 37 C27 3.8887 3.3820 7.1665 C.3 1 noname 0.0424 38 C28 3.0913 3.9875 2.0037 C.2 1 noname 0.0243 39 C29 -2.8435 -2.5341 0.4571 C.3 1 noname 0.0424 40 C30 -0.0161 -0.6421 -2.2012 C.3 1 noname 0.0424 41 C31 5.8290 5.3860 2.3487 C.3 1 noname 0.0424 42 H1 -2.2331 0.8942 4.4792 H 1 noname 0.0338 43 H2 -0.0225 0.4651 6.5784 H 1 noname 0.0416 44 H3 -2.4754 2.2765 6.3154 H 1 noname 0.0324 45 H4 -1.8119 2.0011 7.8898 H 1 noname 0.0324 46 H5 -2.4633 -1.4288 4.2311 H 1 noname 0.0576 47 H6 -0.7579 -1.7620 4.6500 H 1 noname 0.0576 48 H7 0.1057 1.7713 4.1617 H 1 noname 0.0320 49 H8 0.7500 0.1481 4.2538 H 1 noname 0.0320 50 H9 -1.0205 6.1224 4.1938 H 1 noname 0.0407 51 H10 -1.8226 4.3320 5.4484 H 1 noname 0.0629 52 H11 0.9151 2.1341 8.0745 H 1 noname 0.0654 53 H12 0.5203 7.7818 3.4041 H 1 noname 0.0659 54 H13 -0.6885 -1.6618 2.6467 H 1 noname 0.0654 55 H14 -0.3548 2.5138 1.8684 H 1 noname 0.0626 56 H15 -2.0387 7.0672 6.1582 H 1 noname 0.0570 57 H16 -0.4964 7.9070 6.5372 H 1 noname 0.0570 58 H17 -0.5836 2.0892 -0.4392 H 1 noname 0.0651 59 H18 1.9653 7.3263 5.5623 H 1 noname 0.2109 60 H19 3.2171 7.2461 2.8830 H 1 noname 0.0654 61 H20 2.8079 5.9183 7.5731 H 1 noname 0.2183 62 H21 0.2819 4.2481 3.6381 H 1 noname 0.0627 63 H22 -2.0341 9.2519 5.3412 H 1 noname 0.2100 64 H23 1.6798 2.6521 2.7653 H 1 noname 0.0651 65 H24 4.8090 3.2510 7.7358 H 1 noname 0.0535 66 H25 3.6208 2.4404 6.6872 H 1 noname 0.0535 67 H26 4.0382 4.1475 6.4052 H 1 noname 0.0535 68 H27 -3.1052 -3.5450 0.1446 H 1 noname 0.0535 69 H28 -3.3668 -1.8128 -0.1706 H 1 noname 0.0535 70 H29 -3.1341 -2.3887 1.4975 H 1 noname 0.0535 71 H30 -0.2031 -0.8280 -3.2588 H 1 noname 0.0535 72 H31 0.3569 -1.5528 -1.7325 H 1 noname 0.0535 73 H32 0.7254 0.1500 -2.0971 H 1 noname 0.0535 74 H33 4.4968 3.3393 0.8708 H 1 noname 0.2183 75 H34 6.7653 5.6348 1.8492 H 1 noname 0.0535 76 H35 5.7165 6.0048 3.2389 H 1 noname 0.0535 77 H36 5.8387 4.3346 2.6359 H 1 noname 0.0535 @BOND 1 1 14 1 2 1 16 1 3 2 16 2 4 3 23 1 5 3 59 1 6 4 25 1 7 4 37 1 8 5 24 1 9 5 61 1 10 6 28 1 11 6 63 1 12 7 30 1 13 7 39 1 14 8 32 1 15 8 40 1 16 9 35 1 17 9 41 1 18 10 38 1 19 10 74 1 20 11 12 1 21 11 14 1 22 11 15 1 23 11 42 1 24 12 13 1 25 12 16 1 26 12 43 1 27 13 17 1 28 13 44 1 29 13 45 1 30 14 46 1 31 14 47 1 32 15 18 1 33 15 48 1 34 15 49 1 35 17 20 2 36 17 22 1 37 18 26 2 38 18 27 1 39 19 21 1 40 19 23 1 41 19 28 1 42 19 50 1 43 20 21 1 44 20 51 1 45 21 24 2 46 22 25 2 47 22 52 1 48 23 29 1 49 23 53 1 50 24 25 1 51 26 30 1 52 26 54 1 53 27 31 2 54 27 55 1 55 28 56 1 56 28 57 1 57 29 33 2 58 29 34 1 59 30 32 2 60 31 32 1 61 31 58 1 62 33 35 1 63 33 60 1 64 34 36 2 65 34 62 1 66 35 38 2 67 36 38 1 68 36 64 1 69 37 65 1 70 37 66 1 71 37 67 1 72 39 68 1 73 39 69 1 74 39 70 1 75 40 71 1 76 40 72 1 77 40 73 1 78 41 75 1 79 41 76 1 80 41 77 1 @SUBSTRUCTURE 1 noname 1