@MOLECULE 101324865 112 118 1 SMALL USER_CHARGES @ATOM 1 O1 0.7903 0.6314 -3.0450 O.3 1 noname -0.3443 2 O2 3.1559 0.2041 -3.2584 O.3 1 noname -0.3467 3 O3 4.6757 -3.0783 -3.4519 O.3 1 noname -0.3449 4 O4 -2.6763 1.6646 -5.0446 O.3 1 noname -0.3884 5 O5 6.1295 -4.8519 -2.8584 O.3 1 noname -0.3467 6 O6 -4.5422 -1.2262 -4.3728 O.3 1 noname -0.2067 7 O7 -0.1073 0.4334 0.5417 O.3 1 noname -0.2742 8 O8 5.9760 -7.9449 -4.8334 O.3 1 noname -0.3387 9 O9 4.7110 -7.2024 -2.0566 O.3 1 noname -0.3900 10 O10 -2.8467 -1.8806 -5.7030 O.2 1 noname -0.2508 11 O11 0.4665 -1.9454 2.0101 O.2 1 noname -0.2889 12 O12 -2.9253 -4.8268 -0.5653 O.2 1 noname -0.2913 13 O13 5.7971 -9.4309 -2.8364 O.3 1 noname -0.3362 14 O14 -1.1043 -1.6898 4.2930 O.3 1 noname -0.2798 15 O15 -4.9046 -4.7024 1.4725 O.3 1 noname -0.2798 16 O16 9.2009 -10.6204 -2.8473 O.2 1 noname -0.2894 17 N1 4.0874 -1.6370 -0.9987 N.3 1 noname -0.3035 18 N2 5.9274 -10.5917 -6.1799 N.3 1 noname -0.1563 19 C1 -2.4949 1.0914 -3.7523 C.3 1 noname 0.0836 20 C2 -0.3465 1.0518 -2.2250 C.3 1 noname 0.0913 21 C3 -1.3065 1.8743 -3.1268 C.3 1 noname 0.0079 22 C4 -2.1984 -0.4661 -3.8223 C.3 1 noname 0.0994 23 C5 3.0070 -2.1503 -1.8489 C.3 1 noname 0.0428 24 C6 3.4332 -2.3175 -3.3427 C.3 1 noname 0.1024 25 C7 2.0004 0.1693 -2.3756 C.3 1 noname 0.1602 26 C8 1.8188 -1.2221 -1.7215 C.3 1 noname 0.0167 27 C9 -1.0403 -0.1369 -1.6166 C.2 1 noname 0.0232 28 C10 -1.8703 -0.9902 -2.4327 C.2 1 noname 0.0033 29 C11 3.3878 -0.9359 -4.1250 C.3 1 noname 0.0857 30 C12 -3.7433 1.5021 -2.9295 C.3 1 noname -0.0257 31 C13 4.7827 -4.3416 -2.7402 C.3 1 noname 0.1609 32 C14 -0.7491 -0.4425 -0.2604 C.2 1 noname 0.0628 33 C15 -2.3684 -2.2188 -1.8975 C.2 1 noname -0.0074 34 C16 -3.2324 -1.2432 -4.6992 C.2 1 noname 0.1443 35 C17 3.6730 -5.3698 -3.0973 C.3 1 noname 0.0272 36 C18 4.6413 -0.6010 -4.9516 C.3 1 noname -0.0359 37 C19 4.2549 -6.7659 -3.3272 C.3 1 noname 0.0878 38 C20 -1.1622 -1.7007 0.2037 C.2 1 noname 0.0504 39 C21 5.3816 -6.6859 -4.4074 C.3 1 noname 0.1131 40 C22 -3.8247 3.0281 -2.8537 C.3 1 noname -0.0626 41 C23 -2.0103 -2.5600 -0.5752 C.2 1 noname 0.0332 42 C24 6.4536 -5.5659 -4.0693 C.3 1 noname 0.0868 43 C25 3.6073 -1.5108 0.3764 C.3 1 noname -0.0132 44 C26 4.5123 -0.3267 -1.4887 C.3 1 noname -0.0132 45 C27 -0.6843 -2.1030 1.5484 C.2 1 noname 0.0988 46 C28 -2.6186 -3.7765 0.0390 C.2 1 noname 0.0914 47 C29 7.9078 -6.0272 -3.8604 C.3 1 noname -0.0359 48 C30 -1.8332 -2.7264 2.2358 C.2 1 noname 0.0525 49 C31 -2.7979 -3.5230 1.5018 C.2 1 noname 0.0531 50 C32 5.5577 -9.2208 -4.2689 C.3 1 noname 0.1947 51 C33 -5.3678 -2.3368 -4.6914 C.3 1 noname 0.0453 52 C34 -2.0188 -2.4107 3.6099 C.2 1 noname 0.0330 53 C35 -3.9845 -3.9779 2.1441 C.2 1 noname 0.0324 54 C36 6.3646 -10.1490 -5.0271 C.2 1 noname -0.0770 55 C37 -3.2037 -2.8831 4.2367 C.2 1 noname 0.0033 56 C38 -4.1716 -3.6452 3.5172 C.2 1 noname 0.0039 57 C39 7.1829 -9.2593 -2.4346 C.3 1 noname 0.1206 58 C40 7.5501 -10.5625 -4.5699 C.2 1 noname 0.0499 59 C41 8.0975 -10.2042 -3.2619 C.2 1 noname 0.1162 60 C42 7.3265 -9.5846 -0.9465 C.3 1 noname -0.0310 61 H1 0.0052 1.7695 -1.4738 H 1 noname 0.0658 62 H2 -1.6883 2.7282 -2.5671 H 1 noname 0.0326 63 H3 -0.6858 2.2669 -3.9323 H 1 noname 0.0326 64 H4 -1.2782 -0.5871 -4.4042 H 1 noname 0.0489 65 H5 2.6654 -3.1034 -1.4393 H 1 noname 0.0496 66 H6 2.6655 -2.9314 -3.8270 H 1 noname 0.0648 67 H7 2.2434 0.8648 -1.5699 H 1 noname 0.0922 68 H8 0.9340 -1.7056 -2.1357 H 1 noname 0.0335 69 H9 1.5777 -1.0911 -0.6666 H 1 noname 0.0335 70 H10 2.5583 -0.9610 -4.8388 H 1 noname 0.0629 71 H11 -4.6403 1.1140 -3.4120 H 1 noname 0.0293 72 H12 -3.6659 1.0919 -1.9226 H 1 noname 0.0293 73 H13 4.6994 -4.1781 -1.6699 H 1 noname 0.0923 74 H14 -2.9648 -2.8307 -2.4545 H 1 noname 0.0633 75 H15 -3.4177 1.2142 -5.5005 H 1 noname 0.2108 76 H16 3.1493 -5.0420 -3.9953 H 1 noname 0.0346 77 H17 2.9148 -5.3957 -2.3147 H 1 noname 0.0346 78 H18 4.8640 -1.4285 -5.6252 H 1 noname 0.0258 79 H19 4.4619 0.3031 -5.5336 H 1 noname 0.0258 80 H20 5.4860 -0.4402 -4.2818 H 1 noname 0.0258 81 H21 3.4537 -7.4161 -3.6639 H 1 noname 0.0630 82 H22 4.9068 -6.3682 -5.3302 H 1 noname 0.0659 83 H23 -4.7023 3.3168 -2.2753 H 1 noname 0.0231 84 H24 -3.9021 3.4383 -3.8606 H 1 noname 0.0231 85 H25 -2.9277 3.4162 -2.3711 H 1 noname 0.0231 86 H26 6.4908 -4.8231 -4.8809 H 1 noname 0.0629 87 H27 5.3147 0.0546 -0.8572 H 1 noname 0.0394 88 H28 3.6686 0.3629 -1.4602 H 1 noname 0.0394 89 H29 4.8702 -0.4207 -2.5139 H 1 noname 0.0394 90 H30 4.4097 -1.1295 1.0079 H 1 noname 0.0394 91 H31 2.7636 -0.8212 0.4049 H 1 noname 0.0394 92 H32 3.2905 -2.4877 0.7417 H 1 noname 0.0394 93 H33 8.2422 -6.5825 -4.7366 H 1 noname 0.0258 94 H34 7.9626 -6.6687 -2.9809 H 1 noname 0.0258 95 H35 8.5478 -5.1568 -3.7158 H 1 noname 0.0258 96 H36 -0.3998 0.3030 1.4679 H 1 noname 0.2182 97 H37 3.9578 -7.2279 -1.4302 H 1 noname 0.2105 98 H38 4.5352 -9.3857 -4.5205 H 1 noname 0.0989 99 H39 -6.3854 -2.1420 -4.3528 H 1 noname 0.0536 100 H40 -5.3673 -2.4922 -5.7702 H 1 noname 0.0536 101 H41 -4.9844 -3.2286 -4.1956 H 1 noname 0.0536 102 H42 -3.3655 -2.6728 5.2216 H 1 noname 0.0651 103 H43 -5.0159 -3.9588 3.9960 H 1 noname 0.0651 104 H44 7.5181 -8.2378 -2.6144 H 1 noname 0.0688 105 H45 8.0928 -11.1492 -5.1541 H 1 noname 0.0676 106 H46 -1.4042 -1.5750 5.2189 H 1 noname 0.2182 107 H47 -5.6471 -4.9241 2.0724 H 1 noname 0.2182 108 H48 5.0599 -10.2008 -6.3685 H 1 noname 0.1241 109 H49 5.8462 -11.5577 -6.1456 H 1 noname 0.1241 110 H50 8.3660 -9.4559 -0.6451 H 1 noname 0.0261 111 H51 6.6939 -8.9138 -0.3652 H 1 noname 0.0261 112 H52 7.0218 -10.6161 -0.7691 H 1 noname 0.0261 @BOND 1 20 1 1 2 25 1 1 3 2 25 1 4 2 29 1 5 24 3 1 6 31 3 1 7 19 4 1 8 4 75 1 9 5 31 1 10 5 42 1 11 6 34 1 12 6 51 1 13 7 32 1 14 7 96 1 15 39 8 1 16 50 8 1 17 37 9 1 18 9 97 1 19 10 34 2 20 11 45 2 21 12 46 2 22 13 50 1 23 13 57 1 24 14 52 1 25 14 106 1 26 15 53 1 27 15 107 1 28 16 59 2 29 23 17 1 30 17 43 1 31 17 44 1 32 18 54 1 33 18 108 1 34 18 109 1 35 19 21 1 36 19 22 1 37 19 30 1 38 20 21 1 39 20 27 1 40 20 61 1 41 21 62 1 42 21 63 1 43 22 28 1 44 22 34 1 45 22 64 1 46 23 24 1 47 23 26 1 48 23 65 1 49 24 29 1 50 24 66 1 51 25 26 1 52 25 67 1 53 26 68 1 54 26 69 1 55 27 28 1 56 27 32 2 57 28 33 2 58 29 36 1 59 29 70 1 60 30 40 1 61 30 71 1 62 30 72 1 63 31 35 1 64 31 73 1 65 32 38 1 66 33 41 1 67 33 74 1 68 35 37 1 69 35 76 1 70 35 77 1 71 36 78 1 72 36 79 1 73 36 80 1 74 37 39 1 75 37 81 1 76 38 41 2 77 38 45 1 78 39 42 1 79 39 82 1 80 40 83 1 81 40 84 1 82 40 85 1 83 41 46 1 84 42 47 1 85 42 86 1 86 43 90 1 87 43 91 1 88 43 92 1 89 44 87 1 90 44 88 1 91 44 89 1 92 45 48 1 93 46 49 1 94 47 93 1 95 47 94 1 96 47 95 1 97 48 49 1 98 48 52 2 99 49 53 2 100 50 54 1 101 50 98 1 102 51 99 1 103 51 100 1 104 51 101 1 105 52 55 1 106 53 56 1 107 54 58 2 108 55 56 2 109 55 102 1 110 56 103 1 111 57 59 1 112 57 60 1 113 57 104 1 114 58 59 1 115 58 105 1 116 60 110 1 117 60 111 1 118 60 112 1 @SUBSTRUCTURE 1 noname 1