@MOLECULE 112500521 127 127 1 SMALL USER_CHARGES @ATOM 1 O1 2.1096 -5.4326 0.8941 O.3 1 noname 0.0000 2 O2 0.6206 -5.8475 -1.5504 O.3 1 noname 0.0000 3 O3 -2.2360 -5.6042 -3.6560 O.3 1 noname 0.0000 4 O4 1.8871 -6.1679 3.1392 O.3 1 noname 0.0000 5 O5 3.9402 -8.2996 -0.7032 O.3 1 noname 0.0000 6 O6 4.5038 -8.4066 2.3559 O.3 1 noname 0.0000 7 O7 5.0073 -4.9436 1.7033 O.3 1 noname 0.0000 8 N1 -0.8164 -2.8959 -4.4844 N.3 1 noname 0.0000 9 C1 0.2322 -2.2254 -5.3432 C.3 1 noname 0.0000 10 C2 -0.1859 -4.1355 -3.8863 C.3 1 noname 0.0000 11 C3 -0.2749 -0.9484 -6.0464 C.3 1 noname 0.0000 12 C4 -1.1339 -4.9934 -2.9823 C.3 1 noname 0.0000 13 C5 -1.2797 -1.9634 -3.3643 C.3 1 noname 0.0000 14 C6 -2.0012 -3.2855 -5.3937 C.3 1 noname 0.0000 15 C7 2.6002 -6.3563 -0.1006 C.3 1 noname 0.0000 16 C8 3.3429 -7.6260 0.4113 C.3 1 noname 0.0000 17 C9 0.7443 -0.2663 -6.9236 C.3 1 noname 0.0000 18 C10 4.4184 -7.3013 1.4569 C.3 1 noname 0.0000 19 C11 4.1746 -5.9719 2.2430 C.3 1 noname 0.0000 20 C12 -0.5202 -6.2336 -2.4002 C.3 1 noname 0.0000 21 C13 2.7097 -5.4348 2.2032 C.3 1 noname 0.0000 22 C14 1.4008 -6.8993 -0.8696 C.3 1 noname 0.0000 23 C15 0.0048 0.9481 -7.5294 C.3 1 noname 0.0000 24 C16 0.9947 1.6783 -8.4265 C.3 1 noname 0.0000 25 C17 0.3030 2.9026 -9.0450 C.3 1 noname 0.0000 26 C18 1.2904 3.6523 -9.9479 C.3 1 noname 0.0000 27 C19 0.6529 4.8802 -10.5873 C.3 1 noname 0.0000 28 C20 0.5882 -5.5832 3.3449 C.3 1 noname 0.0000 29 C21 1.6999 5.5538 -11.4577 C.3 1 noname 0.0000 30 C22 -0.2371 -6.3558 4.3730 C.3 1 noname 0.0000 31 C23 1.0208 6.7695 -12.0729 C.3 1 noname 0.0000 32 C24 -1.5921 -5.6568 4.4655 C.3 1 noname 0.0000 33 C25 2.0356 7.4814 -12.9588 C.3 1 noname 0.0000 34 C26 -2.4387 -6.4067 5.4863 C.3 1 noname 0.0000 35 C27 1.3650 8.7031 -13.5814 C.3 1 noname 0.0000 36 C28 -3.8043 -5.7342 5.5945 C.3 1 noname 0.0000 37 C29 2.3815 9.4182 -14.4701 C.3 1 noname 0.0000 38 C30 -4.6321 -6.5032 6.6227 C.3 1 noname 0.0000 39 C31 1.7224 10.6452 -15.1008 C.3 1 noname 0.0000 40 C32 2.7368 11.3645 -15.9918 C.3 1 noname 0.0000 41 C33 -6.0050 -5.8439 6.7455 C.3 1 noname 0.0000 42 C34 2.0797 12.5935 -16.6247 C.3 1 noname 0.0000 43 C35 -6.8437 -6.6057 7.7733 C.3 1 noname 0.0000 44 C36 3.0922 13.3155 -17.5169 C.3 1 noname 0.0000 45 C37 -8.2199 -5.9485 7.8993 C.3 1 noname 0.0000 46 C38 2.4335 14.5440 -18.1488 C.3 1 noname 0.0000 47 C39 -9.0586 -6.7110 8.9276 C.3 1 noname 0.0000 48 H1 0.6343 -2.8850 -6.1185 H 1 noname 0.0000 49 H2 1.1195 -1.9424 -4.7665 H 1 noname 0.0000 50 H3 0.2388 -4.7966 -4.6431 H 1 noname 0.0000 51 H4 0.6874 -3.8667 -3.2938 H 1 noname 0.0000 52 H5 -1.0907 -1.1812 -6.7341 H 1 noname 0.0000 53 H6 -0.6146 -0.2108 -5.3060 H 1 noname 0.0000 54 H7 -1.5055 -4.4127 -2.1234 H 1 noname 0.0000 55 H8 -2.8610 -3.6826 -4.8723 H 1 noname 0.0000 56 H9 -2.4366 -2.4971 -5.9885 H 1 noname 0.0000 57 H10 -1.7244 -4.0381 -6.1206 H 1 noname 0.0000 58 H11 -1.9889 -2.4190 -2.6847 H 1 noname 0.0000 59 H12 -1.7498 -1.0474 -3.7165 H 1 noname 0.0000 60 H13 -0.4414 -1.6479 -2.7433 H 1 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4.6264 H 1 noname 0.0000 103 H56 -3.7167 -4.6927 5.9040 H 1 noname 0.0000 104 H57 2.7165 8.7414 -15.2561 H 1 noname 0.0000 105 H58 3.2523 9.7376 -13.8977 H 1 noname 0.0000 106 H59 -4.7527 -7.5352 6.2935 H 1 noname 0.0000 107 H60 -4.1503 -6.5046 7.6004 H 1 noname 0.0000 108 H61 0.8694 10.3306 -15.7021 H 1 noname 0.0000 109 H62 1.3645 11.3368 -14.3381 H 1 noname 0.0000 110 H63 3.0746 10.6882 -16.7771 H 1 noname 0.0000 111 H64 3.6087 11.6816 -15.4196 H 1 noname 0.0000 112 H65 -6.5069 -5.8668 5.7782 H 1 noname 0.0000 113 H66 -5.9168 -4.8039 7.0598 H 1 noname 0.0000 114 H67 1.2253 12.2803 -17.2246 H 1 noname 0.0000 115 H68 1.7213 13.2844 -15.8616 H 1 noname 0.0000 116 H69 -6.9631 -7.6398 7.4501 H 1 noname 0.0000 117 H70 -6.3604 -6.6101 8.7503 H 1 noname 0.0000 118 H71 3.4306 12.6402 -18.3027 H 1 noname 0.0000 119 H72 3.9460 13.6294 -16.9164 H 1 noname 0.0000 120 H73 -8.7227 -5.9700 6.9325 H 1 noname 0.0000 121 H74 -8.1001 -4.9146 8.2230 H 1 noname 0.0000 122 H75 3.1555 15.0572 -18.7838 H 1 noname 0.0000 123 H76 1.5799 14.2299 -18.7495 H 1 noname 0.0000 124 H77 2.0958 15.2197 -17.3630 H 1 noname 0.0000 125 H78 -10.0386 -6.2421 9.0167 H 1 noname 0.0000 126 H79 -9.1785 -7.7449 8.6039 H 1 noname 0.0000 127 H80 -8.5560 -6.6889 9.8946 H 1 noname 0.0000 @BOND 1 1 15 1 2 1 21 1 3 2 20 1 4 2 22 1 5 3 12 1 6 3 78 1 7 21 4 1 8 4 28 1 9 16 5 1 10 5 81 1 11 18 6 1 12 6 82 1 13 19 7 1 14 7 85 1 15 8 9 1 16 8 10 1 17 8 13 1 18 8 14 1 19 9 11 1 20 9 48 1 21 9 49 1 22 10 12 1 23 10 50 1 24 10 51 1 25 11 17 1 26 11 52 1 27 11 53 1 28 12 20 1 29 12 54 1 30 13 58 1 31 13 59 1 32 13 60 1 33 14 55 1 34 14 56 1 35 14 57 1 36 15 16 1 37 15 22 1 38 15 61 1 39 16 18 1 40 16 62 1 41 17 23 1 42 17 63 1 43 17 64 1 44 18 19 1 45 18 65 1 46 19 21 1 47 19 66 1 48 20 67 1 49 20 68 1 50 21 69 1 51 22 70 1 52 22 71 1 53 23 24 1 54 23 72 1 55 23 73 1 56 24 25 1 57 24 74 1 58 24 75 1 59 25 26 1 60 25 76 1 61 25 77 1 62 26 27 1 63 26 79 1 64 26 80 1 65 27 29 1 66 27 83 1 67 27 84 1 68 28 30 1 69 28 86 1 70 28 87 1 71 29 31 1 72 29 88 1 73 29 89 1 74 30 32 1 75 30 90 1 76 30 91 1 77 31 33 1 78 31 92 1 79 31 93 1 80 32 34 1 81 32 94 1 82 32 95 1 83 33 35 1 84 33 96 1 85 33 97 1 86 34 36 1 87 34 98 1 88 34 99 1 89 35 37 1 90 35 100 1 91 35 101 1 92 36 38 1 93 36 102 1 94 36 103 1 95 37 39 1 96 37 104 1 97 37 105 1 98 38 41 1 99 38 106 1 100 38 107 1 101 39 40 1 102 39 108 1 103 39 109 1 104 40 42 1 105 40 110 1 106 40 111 1 107 41 43 1 108 41 112 1 109 41 113 1 110 42 44 1 111 42 114 1 112 42 115 1 113 43 45 1 114 43 116 1 115 43 117 1 116 44 46 1 117 44 118 1 118 44 119 1 119 45 47 1 120 45 120 1 121 45 121 1 122 46 122 1 123 46 123 1 124 46 124 1 125 47 125 1 126 47 126 1 127 47 127 1 @SUBSTRUCTURE 1 noname 1