@MOLECULE 57339323 128 131 1 SMALL USER_CHARGES @ATOM 1 O1 0.9459 1.6770 7.3621 O.3 1 noname -0.2043 2 O2 2.1390 1.3982 9.1972 O.2 1 noname -0.2539 3 C1 -1.1327 2.4514 -0.9152 C.3 1 noname -0.0200 4 C2 -2.3189 2.6760 0.1246 C.3 1 noname -0.0056 5 C3 -1.7505 3.0732 -2.1900 C.3 1 noname -0.0325 6 C4 -0.2092 1.7882 3.1943 C.3 1 noname -0.0078 7 C5 -1.9275 2.1087 1.4322 C.2 1 noname -0.0640 8 C6 -1.3515 2.2547 4.2333 C.3 1 noname -0.0243 9 C7 -0.6460 2.2556 1.8549 C.2 1 noname -0.0640 10 C8 -3.5407 2.1242 -0.6882 C.3 1 noname -0.0433 11 C9 0.1277 3.2255 -0.4493 C.3 1 noname -0.0430 12 C10 -3.2235 2.5521 -2.1415 C.3 1 noname -0.0488 13 C11 0.4192 2.8606 0.9993 C.3 1 noname -0.0306 14 C12 -0.9914 1.7513 5.7526 C.3 1 noname -0.0047 15 C13 -2.9773 1.5262 2.3064 C.3 1 noname -0.0308 16 C14 -2.8216 1.9398 3.7959 C.3 1 noname -0.0452 17 C15 1.1787 2.4462 3.6181 C.3 1 noname -0.0413 18 C16 -1.0103 2.8389 -3.5473 C.3 1 noname -0.0406 19 C17 -0.6839 0.9396 -1.1221 C.3 1 noname -0.0585 20 C18 -2.7127 4.1490 0.5584 C.3 1 noname -0.0553 21 C19 0.4393 2.3295 6.1964 C.3 1 noname 0.0727 22 C20 1.5875 2.2678 5.1109 C.3 1 noname -0.0247 23 C21 -0.0000 0.2441 3.0716 C.3 1 noname -0.0556 24 C22 -2.0276 2.3921 6.7429 C.3 1 noname -0.0571 25 C23 -1.0801 0.1823 6.0104 C.3 1 noname -0.0571 26 C24 -1.8251 3.5978 -4.6159 C.3 1 noname -0.0469 27 C25 0.4579 3.3525 -3.5810 C.3 1 noname -0.0622 28 C26 -1.4271 3.2679 -6.0536 C.3 1 noname -0.0345 29 C27 1.8305 2.1681 8.2520 C.2 1 noname 0.1410 30 C28 -2.0827 4.0162 -7.0919 C.2 1 noname -0.0839 31 C29 2.4075 3.5179 8.1863 C.3 1 noname 0.0337 32 C30 -1.6817 3.9673 -8.3888 C.2 1 noname -0.0822 33 C31 1.6749 4.4336 9.1617 C.3 1 noname -0.0439 34 C32 -2.4339 4.6495 -9.3950 C.3 1 noname -0.0442 35 C33 -0.5430 3.2723 -8.9639 C.3 1 noname -0.0442 36 C34 2.1757 5.8478 8.9145 C.3 1 noname -0.0528 37 C35 1.7099 6.6867 10.0964 C.3 1 noname -0.0533 38 C36 2.1848 8.1199 9.8862 C.3 1 noname -0.0533 39 C37 1.7321 8.9634 11.0760 C.3 1 noname -0.0533 40 C38 2.1976 10.4048 10.8700 C.3 1 noname -0.0533 41 C39 1.7485 11.2570 12.0581 C.3 1 noname -0.0533 42 C40 2.2133 12.7003 11.8536 C.3 1 noname -0.0533 43 C41 1.7644 13.5533 13.0420 C.3 1 noname -0.0533 44 C42 2.2291 14.9968 12.8377 C.3 1 noname -0.0533 45 C43 1.7801 15.8496 14.0262 C.3 1 noname -0.0533 46 C44 2.2442 17.2940 13.8233 C.3 1 noname -0.0535 47 C45 1.7961 18.1486 15.0110 C.3 1 noname -0.0561 48 C46 2.2608 19.5923 14.8068 C.3 1 noname -0.0654 49 H1 -1.7775 4.1620 -2.0175 H 1 noname 0.0311 50 H2 -1.3042 3.3738 4.2256 H 1 noname 0.0318 51 H3 -4.5027 2.5495 -0.3830 H 1 noname 0.0276 52 H4 -3.6305 1.0366 -0.6006 H 1 noname 0.0276 53 H5 -0.0049 4.3114 -0.5374 H 1 noname 0.0276 54 H6 1.0353 2.9534 -1.0086 H 1 noname 0.0276 55 H7 -3.8936 3.3529 -2.4650 H 1 noname 0.0270 56 H8 -3.3681 1.6989 -2.8026 H 1 noname 0.0270 57 H9 0.7699 3.7982 1.4293 H 1 noname 0.0313 58 H10 1.2443 2.1399 0.9505 H 1 noname 0.0313 59 H11 -3.9921 1.8159 2.0134 H 1 noname 0.0313 60 H12 -2.9635 0.4316 2.2143 H 1 noname 0.0313 61 H13 -3.4801 2.8086 4.0259 H 1 noname 0.0273 62 H14 -3.2483 1.1185 4.3690 H 1 noname 0.0273 63 H15 1.1854 3.5371 3.4785 H 1 noname 0.0276 64 H16 2.0216 2.0203 3.0459 H 1 noname 0.0276 65 H17 -1.0188 1.7681 -3.7791 H 1 noname 0.0303 66 H18 0.1438 0.8760 -1.8326 H 1 noname 0.0236 67 H19 -1.4903 0.3108 -1.4945 H 1 noname 0.0236 68 H20 -0.3149 0.4814 -0.2032 H 1 noname 0.0236 69 H21 -3.5398 4.1157 1.2758 H 1 noname 0.0239 70 H22 -3.0727 4.7409 -0.2753 H 1 noname 0.0239 71 H23 -1.8938 4.6949 1.0349 H 1 noname 0.0239 72 H24 0.3418 3.4105 6.3751 H 1 noname 0.0615 73 H25 2.1869 1.3606 5.2081 H 1 noname 0.0293 74 H26 2.2904 3.0907 5.3145 H 1 noname 0.0293 75 H27 0.4515 -0.0743 2.1256 H 1 noname 0.0239 76 H28 -0.9480 -0.2887 3.1854 H 1 noname 0.0239 77 H29 0.6649 -0.0500 3.8602 H 1 noname 0.0239 78 H30 -1.0734 -0.0441 7.0664 H 1 noname 0.0237 79 H31 -1.9856 -0.2586 5.5993 H 1 noname 0.0237 80 H32 -0.2638 -0.3900 5.6062 H 1 noname 0.0237 81 H33 -1.8055 2.0695 7.7601 H 1 noname 0.0237 82 H34 -3.0341 2.0730 6.4722 H 1 noname 0.0237 83 H35 -1.9627 3.4785 6.6839 H 1 noname 0.0237 84 H36 -2.8866 3.3931 -4.4766 H 1 noname 0.0272 85 H37 -1.7363 4.6713 -4.4491 H 1 noname 0.0272 86 H38 0.8920 3.1479 -4.5596 H 1 noname 0.0233 87 H39 0.4715 4.4264 -3.3948 H 1 noname 0.0233 88 H40 1.0388 2.8431 -2.8121 H 1 noname 0.0233 89 H41 -1.5637 2.2014 -6.2328 H 1 noname 0.0310 90 H42 -0.3591 3.4365 -6.1914 H 1 noname 0.0310 91 H43 -2.8852 4.5577 -6.8229 H 1 noname 0.0575 92 H44 2.3040 3.9084 7.1739 H 1 noname 0.0372 93 H45 3.4499 3.5180 8.5050 H 1 noname 0.0372 94 H46 0.6033 4.3884 8.9674 H 1 noname 0.0272 95 H47 1.8175 4.1249 10.1973 H 1 noname 0.0272 96 H48 -0.6344 2.2034 -8.7709 H 1 noname 0.0276 97 H49 -0.5166 3.4463 -10.0396 H 1 noname 0.0276 98 H50 0.3763 3.6457 -8.5127 H 1 noname 0.0276 99 H51 -3.1956 3.9805 -9.7954 H 1 noname 0.0276 100 H52 -2.9131 5.5259 -8.9587 H 1 noname 0.0276 101 H53 -1.7666 4.9623 -10.1981 H 1 noname 0.0276 102 H54 1.7325 6.2350 7.9970 H 1 noname 0.0267 103 H55 3.2633 5.8971 8.8627 H 1 noname 0.0267 104 H56 0.6213 6.6685 10.1483 H 1 noname 0.0266 105 H57 2.1149 6.3136 11.0371 H 1 noname 0.0266 106 H58 1.7461 8.5176 8.9711 H 1 noname 0.0266 107 H59 3.2706 8.1733 9.8071 H 1 noname 0.0266 108 H60 0.6446 8.9393 11.1458 H 1 noname 0.0266 109 H61 2.1439 8.5841 12.0113 H 1 noname 0.0266 110 H62 1.7602 10.8003 9.9532 H 1 noname 0.0266 111 H63 3.2826 10.4607 10.7822 H 1 noname 0.0266 112 H64 0.6613 11.2325 12.1326 H 1 noname 0.0266 113 H65 2.1612 10.8785 12.9932 H 1 noname 0.0266 114 H66 1.7766 13.0962 10.9367 H 1 noname 0.0266 115 H67 3.2981 12.7562 11.7640 H 1 noname 0.0266 116 H68 0.6772 13.5288 13.1168 H 1 noname 0.0266 117 H69 2.1769 13.1747 13.9771 H 1 noname 0.0266 118 H70 1.7924 15.3928 11.9208 H 1 noname 0.0266 119 H71 3.3140 15.0528 12.7478 H 1 noname 0.0266 120 H72 0.6929 15.8245 14.1013 H 1 noname 0.0266 121 H73 2.1927 15.4706 14.9611 H 1 noname 0.0266 122 H74 1.8088 17.6901 12.9058 H 1 noname 0.0266 123 H75 3.3291 17.3496 13.7336 H 1 noname 0.0266 124 H76 0.7090 18.1241 15.0866 H 1 noname 0.0264 125 H77 2.2322 17.7527 15.9282 H 1 noname 0.0264 126 H78 1.9411 20.2001 15.6533 H 1 noname 0.0230 127 H79 1.8243 19.9882 13.8898 H 1 noname 0.0230 128 H80 3.3479 19.6169 14.7319 H 1 noname 0.0230 @BOND 1 21 1 1 2 1 29 1 3 2 29 2 4 3 4 1 5 3 5 1 6 3 11 1 7 3 19 1 8 4 7 1 9 4 10 1 10 4 20 1 11 5 12 1 12 5 18 1 13 5 49 1 14 6 8 1 15 6 9 1 16 6 17 1 17 6 23 1 18 7 9 2 19 7 15 1 20 8 14 1 21 8 16 1 22 8 50 1 23 9 13 1 24 10 12 1 25 10 51 1 26 10 52 1 27 11 13 1 28 11 53 1 29 11 54 1 30 12 55 1 31 12 56 1 32 13 57 1 33 13 58 1 34 14 21 1 35 14 24 1 36 14 25 1 37 15 16 1 38 15 59 1 39 15 60 1 40 16 61 1 41 16 62 1 42 17 22 1 43 17 63 1 44 17 64 1 45 18 26 1 46 18 27 1 47 18 65 1 48 19 66 1 49 19 67 1 50 19 68 1 51 20 69 1 52 20 70 1 53 20 71 1 54 21 22 1 55 21 72 1 56 22 73 1 57 22 74 1 58 23 75 1 59 23 76 1 60 23 77 1 61 24 81 1 62 24 82 1 63 24 83 1 64 25 78 1 65 25 79 1 66 25 80 1 67 26 28 1 68 26 84 1 69 26 85 1 70 27 86 1 71 27 87 1 72 27 88 1 73 28 30 1 74 28 89 1 75 28 90 1 76 29 31 1 77 30 32 2 78 30 91 1 79 31 33 1 80 31 92 1 81 31 93 1 82 32 34 1 83 32 35 1 84 33 36 1 85 33 94 1 86 33 95 1 87 34 99 1 88 34 100 1 89 34 101 1 90 35 96 1 91 35 97 1 92 35 98 1 93 36 37 1 94 36 102 1 95 36 103 1 96 37 38 1 97 37 104 1 98 37 105 1 99 38 39 1 100 38 106 1 101 38 107 1 102 39 40 1 103 39 108 1 104 39 109 1 105 40 41 1 106 40 110 1 107 40 111 1 108 41 42 1 109 41 112 1 110 41 113 1 111 42 43 1 112 42 114 1 113 42 115 1 114 43 44 1 115 43 116 1 116 43 117 1 117 44 45 1 118 44 118 1 119 44 119 1 120 45 46 1 121 45 120 1 122 45 121 1 123 46 47 1 124 46 122 1 125 46 123 1 126 47 48 1 127 47 124 1 128 47 125 1 129 48 126 1 130 48 127 1 131 48 128 1 @SUBSTRUCTURE 1 noname 1