@MOLECULE 21039 87 90 1 SMALL USER_CHARGES @ATOM 1 O1 4.8904 5.6025 1.1980 O.2 1 noname -0.2567 2 C1 4.9942 6.1370 0.0683 C.2 1 noname 0.1067 3 O2 5.9808 7.0479 -0.0780 O.3 1 noname -0.2022 4 C2 4.1154 5.9036 -0.9916 C.2 1 noname 0.0672 5 C3 6.8037 6.9010 -1.2239 C.3 1 noname 0.1011 6 C4 2.8330 5.8672 -0.6088 C.2 1 noname -0.0787 7 C5 4.7867 5.7812 -2.3212 C.3 1 noname 0.0695 8 C6 5.9897 6.7887 -2.5873 C.3 1 noname 0.0354 9 C7 7.9753 7.8588 -0.9836 C.3 1 noname 0.0741 10 N1 1.5996 5.7197 -1.0601 N.3 1 noname -0.1481 11 C8 3.9159 5.7635 -3.5295 C.2 1 noname 0.1807 12 C9 5.5214 8.0493 -3.3044 C.2 1 noname 0.0030 13 C10 6.9238 5.8745 -3.4318 C.3 1 noname -0.0521 14 O3 8.8196 7.3068 0.0098 O.3 1 noname -0.3818 15 C11 1.0262 5.4939 -2.3143 C.3 1 noname 0.0166 16 C12 0.7155 6.4823 -0.2696 C.3 1 noname 0.0159 17 O4 3.7571 4.6974 -4.1440 O.2 1 noname -0.2689 18 C13 3.5012 7.0071 -4.0468 C.2 1 noname 0.1418 19 C14 4.2717 8.1756 -3.8918 C.2 1 noname 0.0646 20 C15 6.4194 9.2058 -3.5212 C.3 1 noname 0.0903 21 C16 9.9114 8.1841 0.2439 C.3 1 noname 0.0357 22 C17 1.5525 4.1758 -2.8858 C.3 1 noname -0.0468 23 C18 -0.4953 5.4171 -2.1731 C.3 1 noname -0.0468 24 C19 1.3936 6.6414 -3.2572 C.3 1 noname -0.0468 25 C20 0.7880 6.0043 1.1821 C.3 1 noname 0.0108 26 O5 2.4125 7.0076 -4.6897 O.2 1 noname -0.2743 27 C21 3.6924 9.4782 -4.3879 C.3 1 noname -0.0041 28 O6 7.8455 9.1372 -3.4496 O.3 1 noname -0.2023 29 C22 5.8153 10.6084 -3.3178 C.3 1 noname -0.0136 30 N2 -0.1287 6.7950 2.0018 N.3 1 noname -0.3080 31 C23 4.5837 10.7693 -4.2515 C.3 1 noname 0.0033 32 C24 2.3141 9.8476 -3.7732 C.3 1 noname -0.0431 33 C25 8.7540 8.5732 -4.3008 C.2 1 noname 0.1405 34 C26 -0.0595 6.3382 3.3889 C.3 1 noname -0.0136 35 C27 -1.4931 6.6319 1.5025 C.3 1 noname -0.0136 36 C28 3.7104 11.8406 -3.5431 C.3 1 noname 0.0602 37 C29 5.0781 11.1729 -5.6706 C.3 1 noname -0.0565 38 C30 2.2677 11.3463 -3.4839 C.3 1 noname -0.0258 39 O7 9.9558 8.6410 -3.9658 O.2 1 noname -0.2548 40 C31 8.4676 7.8943 -5.5730 C.3 1 noname 0.0221 41 O8 3.6824 13.1487 -4.1144 O.3 1 noname -0.3924 42 H1 7.2664 5.9144 -1.2466 H 1 noname 0.0643 43 H2 2.7696 6.0108 0.4698 H 1 noname 0.0757 44 H3 5.1021 4.7466 -2.1866 H 1 noname 0.0450 45 H4 8.5774 7.8958 -1.8915 H 1 noname 0.0594 46 H5 7.5807 8.7793 -0.5535 H 1 noname 0.0594 47 H6 7.5405 5.2710 -2.7659 H 1 noname 0.0241 48 H7 6.3201 5.2201 -4.0606 H 1 noname 0.0241 49 H8 7.5651 6.4922 -4.0606 H 1 noname 0.0241 50 H9 1.0981 7.5021 -0.3110 H 1 noname 0.0448 51 H10 -0.2802 6.2577 -0.6519 H 1 noname 0.0448 52 H11 6.5765 8.8396 -4.5358 H 1 noname 0.0658 53 H12 10.0587 8.3024 1.3174 H 1 noname 0.0529 54 H13 10.8142 7.7678 -0.2030 H 1 noname 0.0529 55 H14 9.6994 9.1553 -0.2030 H 1 noname 0.0529 56 H15 1.8198 3.5063 -2.0682 H 1 noname 0.0249 57 H16 0.7798 3.7110 -3.4982 H 1 noname 0.0249 58 H17 2.4328 4.3711 -3.4982 H 1 noname 0.0249 59 H18 -0.7619 5.4037 -1.1162 H 1 noname 0.0249 60 H19 -0.9489 6.2854 -2.6512 H 1 noname 0.0249 61 H20 -0.8592 4.5077 -2.6512 H 1 noname 0.0249 62 H21 1.6740 7.5171 -2.6718 H 1 noname 0.0249 63 H22 2.2319 6.3410 -3.8858 H 1 noname 0.0249 64 H23 0.5367 6.8837 -3.8858 H 1 noname 0.0249 65 H24 0.4108 4.9821 1.2108 H 1 noname 0.0443 66 H25 1.7890 6.2265 1.5518 H 1 noname 0.0443 67 H26 3.6150 9.1781 -5.4329 H 1 noname 0.0360 68 H27 5.4458 10.6453 -2.2930 H 1 noname 0.0303 69 H28 6.5655 11.3248 -3.6527 H 1 noname 0.0303 70 H29 1.5615 9.6575 -4.5384 H 1 noname 0.0274 71 H30 2.2493 9.3448 -2.8082 H 1 noname 0.0274 72 H31 -0.0583 5.2485 3.4130 H 1 noname 0.0394 73 H32 0.8546 6.7128 3.8496 H 1 noname 0.0394 74 H33 -0.9232 6.7128 3.9383 H 1 noname 0.0394 75 H34 -2.1807 6.5497 2.3443 H 1 noname 0.0394 76 H35 -1.7636 7.4958 0.8955 H 1 noname 0.0394 77 H36 -1.5523 5.7285 0.8955 H 1 noname 0.0394 78 H37 4.1811 12.0434 -2.5811 H 1 noname 0.0606 79 H38 5.2812 10.2747 -6.2537 H 1 noname 0.0237 80 H39 4.3092 11.7634 -6.1688 H 1 noname 0.0237 81 H40 5.9901 11.7634 -5.5833 H 1 noname 0.0237 82 H41 1.7264 11.8205 -4.3026 H 1 noname 0.0293 83 H42 1.9219 11.4705 -2.4577 H 1 noname 0.0293 84 H43 8.5010 6.8150 -5.4244 H 1 noname 0.0336 85 H44 7.4764 8.1823 -5.9233 H 1 noname 0.0336 86 H45 9.2129 8.1823 -6.3144 H 1 noname 0.0336 87 H46 3.6684 13.8040 -3.4130 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 15 23 1 24 15 24 1 25 16 25 1 26 18 26 2 27 18 19 1 28 19 27 1 29 20 28 1 30 20 29 1 31 25 30 1 32 31 27 1 33 27 32 1 34 28 33 1 35 29 31 1 36 30 34 1 37 30 35 1 38 36 31 1 39 31 37 1 40 32 38 1 41 33 39 2 42 33 40 1 43 36 41 1 44 36 38 1 45 5 42 1 46 6 43 1 47 7 44 1 48 9 45 1 49 9 46 1 50 13 47 1 51 13 48 1 52 13 49 1 53 16 50 1 54 16 51 1 55 20 52 1 56 21 53 1 57 21 54 1 58 21 55 1 59 22 56 1 60 22 57 1 61 22 58 1 62 23 59 1 63 23 60 1 64 23 61 1 65 24 62 1 66 24 63 1 67 24 64 1 68 25 65 1 69 25 66 1 70 27 67 1 71 29 68 1 72 29 69 1 73 32 70 1 74 32 71 1 75 34 72 1 76 34 73 1 77 34 74 1 78 35 75 1 79 35 76 1 80 35 77 1 81 36 78 1 82 37 79 1 83 37 80 1 84 37 81 1 85 38 82 1 86 38 83 1 87 40 84 1 88 40 85 1 89 40 86 1 90 41 87 1 @SUBSTRUCTURE 1 noname 1