@MOLECULE 21064 84 89 1 SMALL USER_CHARGES @ATOM 1 O1 3.4290 2.3563 -2.1476 O.2 1 noname -0.2567 2 C1 2.2941 2.1811 -1.6537 C.2 1 noname 0.1066 3 O2 1.3478 1.2490 -2.1590 O.3 1 noname -0.2022 4 C2 1.7938 2.9090 -0.4963 C.2 1 noname 0.0668 5 C3 1.1569 0.2697 -1.1239 C.3 1 noname 0.1011 6 C4 1.9915 4.2163 -0.7443 C.2 1 noname -0.0805 7 C5 1.2125 2.0858 0.6025 C.3 1 noname 0.0695 8 C6 0.3012 0.8672 0.0979 C.3 1 noname 0.0354 9 C7 0.9377 -1.0904 -1.8200 C.3 1 noname 0.0741 10 N1 1.8559 5.4556 -0.2603 N.3 1 noname -0.1529 11 C8 0.5144 2.8619 1.7522 C.2 1 noname 0.1807 12 C9 -1.1195 1.3487 -0.1690 C.2 1 noname 0.0030 13 C10 0.3326 -0.2012 1.2348 C.3 1 noname -0.0521 14 O3 2.0766 -1.4087 -2.6061 O.3 1 noname -0.3818 15 C11 1.2067 5.8644 0.9577 C.3 1 noname 0.0031 16 C12 2.4680 6.3931 -1.1512 C.3 1 noname 0.0031 17 O4 1.0020 3.0573 2.8864 O.2 1 noname -0.2689 18 C13 -0.8694 3.3552 1.2861 C.2 1 noname 0.1418 19 C14 -1.6085 2.5640 0.2971 C.2 1 noname 0.0646 20 C15 -2.1392 0.4719 -0.7919 C.3 1 noname 0.0903 21 C16 1.8749 -2.6600 -3.2465 C.3 1 noname 0.0357 22 C17 1.4579 7.3119 1.4824 C.3 1 noname -0.0331 23 C18 3.3820 7.4295 -0.4458 C.3 1 noname -0.0331 24 O5 -1.3538 4.4127 1.7438 O.2 1 noname -0.2743 25 C19 -2.9216 3.1727 -0.0914 C.3 1 noname -0.0041 26 O6 -1.8249 -0.8454 -1.1942 O.3 1 noname -0.2023 27 C20 -3.0451 1.1943 -1.8086 C.3 1 noname -0.0136 28 C21 2.7050 8.0080 0.8356 C.3 1 noname 0.0143 29 C22 -3.8140 2.3381 -1.0827 C.3 1 noname 0.0033 30 C23 -2.8270 4.5980 -0.7076 C.3 1 noname -0.0431 31 C24 -2.4885 -1.8915 -0.6576 C.2 1 noname 0.1405 32 C25 3.7194 8.2387 1.8600 C.2 1 noname -0.0561 33 C26 -4.2574 3.3197 -2.2071 C.3 1 noname 0.0602 34 C27 -4.9955 1.7363 -0.2681 C.3 1 noname -0.0565 35 C28 -3.8992 4.7425 -1.7819 C.3 1 noname -0.0258 36 O7 -2.2105 -3.0571 -1.0135 O.2 1 noname -0.2548 37 C29 -3.5308 -1.6614 0.3385 C.3 1 noname 0.0221 38 C30 4.1457 9.5323 2.1372 C.2 1 noname -0.0631 39 C31 4.2589 7.1646 2.5582 C.2 1 noname -0.0631 40 O8 -5.6373 3.3143 -2.5817 O.3 1 noname -0.3924 41 C32 5.1115 9.7519 3.1125 C.2 1 noname -0.0629 42 C33 5.2247 7.3841 3.5334 C.2 1 noname -0.0629 43 C34 5.6510 8.6778 3.8106 C.2 1 noname -0.0683 44 H1 2.0807 0.0433 -0.5916 H 1 noname 0.0643 45 H2 2.4416 4.3081 -1.7327 H 1 noname 0.0756 46 H3 2.1569 1.7359 1.0194 H 1 noname 0.0450 47 H4 0.8932 -1.8625 -1.0519 H 1 noname 0.0594 48 H5 0.1187 -0.9808 -2.5307 H 1 noname 0.0594 49 H6 0.3205 -1.1989 0.7961 H 1 noname 0.0241 50 H7 1.2392 -0.0754 1.8267 H 1 noname 0.0241 51 H8 -0.5401 -0.0754 1.8757 H 1 noname 0.0241 52 H9 0.1481 5.8056 0.7050 H 1 noname 0.0434 53 H10 1.6279 5.1877 1.7012 H 1 noname 0.0434 54 H11 3.1045 5.7800 -1.7892 H 1 noname 0.0434 55 H12 1.6294 6.9399 -1.5822 H 1 noname 0.0434 56 H13 -2.6319 0.1475 0.1246 H 1 noname 0.0658 57 H14 1.7496 -3.4377 -2.4931 H 1 noname 0.0529 58 H15 0.9816 -2.6098 -3.8690 H 1 noname 0.0529 59 H16 2.7389 -2.8930 -3.8690 H 1 noname 0.0529 60 H17 0.5924 7.8954 1.1686 H 1 noname 0.0286 61 H18 1.6892 7.2070 2.5425 H 1 noname 0.0286 62 H19 4.2620 6.8813 -0.1095 H 1 noname 0.0286 63 H20 3.4912 8.2625 -1.1402 H 1 noname 0.0286 64 H21 -3.3460 3.1876 0.9125 H 1 noname 0.0360 65 H22 -2.3847 1.6653 -2.5368 H 1 noname 0.0303 66 H23 -3.7884 0.4678 -2.1368 H 1 noname 0.0303 67 H24 2.3014 8.9566 0.4815 H 1 noname 0.0353 68 H25 -3.0788 5.3081 0.0801 H 1 noname 0.0274 69 H26 -1.8657 4.6670 -1.2167 H 1 noname 0.0274 70 H27 -3.8006 2.9754 -3.1349 H 1 noname 0.0606 71 H28 -4.7921 1.8399 0.7977 H 1 noname 0.0237 72 H29 -5.9150 2.2667 -0.5158 H 1 noname 0.0237 73 H30 -5.1071 0.6807 -0.5158 H 1 noname 0.0237 74 H31 -4.7804 5.1767 -1.3097 H 1 noname 0.0293 75 H32 -3.4408 5.2365 -2.6386 H 1 noname 0.0293 76 H33 -3.1056 -1.7553 1.3378 H 1 noname 0.0336 77 H34 -3.9407 -0.6595 0.2108 H 1 noname 0.0336 78 H35 -4.3244 -2.3976 0.2108 H 1 noname 0.0336 79 H36 3.7227 10.3746 1.5897 H 1 noname 0.0625 80 H37 3.9246 6.1501 2.3408 H 1 noname 0.0625 81 H38 -6.1833 3.3121 -1.7921 H 1 noname 0.2104 82 H39 5.4458 10.7663 3.3298 H 1 noname 0.0622 83 H40 5.6477 6.5419 4.0809 H 1 noname 0.0622 84 H41 6.4083 8.8500 4.5754 H 1 noname 0.0622 @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 1 30 23 28 1 31 29 25 1 32 25 30 1 33 26 31 1 34 27 29 1 35 28 32 1 36 33 29 1 37 29 34 1 38 30 35 1 39 31 36 2 40 31 37 1 41 32 38 2 42 32 39 1 43 33 40 1 44 33 35 1 45 38 41 1 46 39 42 2 47 41 43 2 48 42 43 1 49 5 44 1 50 6 45 1 51 7 46 1 52 9 47 1 53 9 48 1 54 13 49 1 55 13 50 1 56 13 51 1 57 15 52 1 58 15 53 1 59 16 54 1 60 16 55 1 61 20 56 1 62 21 57 1 63 21 58 1 64 21 59 1 65 22 60 1 66 22 61 1 67 23 62 1 68 23 63 1 69 25 64 1 70 27 65 1 71 27 66 1 72 28 67 1 73 30 68 1 74 30 69 1 75 33 70 1 76 34 71 1 77 34 72 1 78 34 73 1 79 35 74 1 80 35 75 1 81 37 76 1 82 37 77 1 83 37 78 1 84 38 79 1 85 39 80 1 86 40 81 1 87 41 82 1 88 42 83 1 89 43 84 1 @SUBSTRUCTURE 1 noname 1