@MOLECULE 76962804 116 120 1 SMALL USER_CHARGES @ATOM 1 O1 19.9320 8.5372 7.2457 O.3 1 noname -0.2051 2 O2 17.1881 7.4387 7.1349 O.3 1 noname -0.3922 3 O3 18.0640 3.8074 7.7973 O.3 1 noname -0.3920 4 O4 21.8829 9.3228 10.8556 O.3 1 noname -0.3767 5 O5 24.4868 9.5728 7.6357 O.3 1 noname -0.2617 6 O6 25.9644 8.3079 9.0859 O.3 1 noname -0.2370 7 O7 18.6724 9.3205 5.4689 O.2 1 noname -0.2551 8 O8 24.0799 6.6826 6.6929 O.2 1 noname -0.2742 9 O9 24.2803 6.4311 13.2429 O.3 1 noname -0.2771 10 O10 22.6061 4.9006 7.6222 O.3 1 noname -0.8398 11 O11 22.3366 4.6912 13.1099 O.3 1 noname -0.2790 12 O12 19.0782 4.3777 12.3915 O.2 1 noname -0.2787 13 N1 20.1987 2.2479 6.7751 N.3 1 noname -0.0810 14 N2 19.8859 0.1852 4.8525 N.3 1 noname -0.3036 15 N3 20.7743 3.0403 11.6539 N.3 1 noname -0.1277 16 N4 20.8236 3.0181 7.5854 N.2 1 noname -0.3102 17 C1 18.6887 7.7006 9.1076 C.3 1 noname 0.0097 18 C2 17.8781 6.7215 8.1532 C.3 1 noname 0.0642 19 C3 19.2086 9.0176 8.4040 C.3 1 noname 0.0776 20 C4 16.7772 5.7357 8.7526 C.3 1 noname 0.0089 21 C5 19.8998 10.1491 9.3150 C.3 1 noname 0.0132 22 C6 16.7596 4.3249 8.0237 C.3 1 noname 0.0651 23 C7 19.8884 6.9342 9.7549 C.3 1 noname -0.0575 24 C8 21.4560 10.1462 9.7200 C.3 1 noname 0.0825 25 C9 15.7536 3.1281 8.4734 C.3 1 noname 0.0006 26 C10 16.7632 5.6528 10.2978 C.3 1 noname -0.0575 27 C11 19.5333 11.5849 8.7825 C.3 1 noname -0.0572 28 C12 15.3676 2.1163 7.2371 C.3 1 noname -0.0565 29 C13 22.3683 9.8808 8.5983 C.2 1 noname -0.0145 30 C14 16.0724 2.4264 9.8050 C.2 1 noname -0.0732 31 C15 19.5964 8.6030 5.9128 C.2 1 noname 0.1394 32 C16 23.7073 9.9006 8.6890 C.2 1 noname -0.0283 33 C17 17.2383 2.5160 10.4888 C.2 1 noname -0.0615 34 C18 21.4073 9.5996 12.1919 C.3 1 noname 0.0364 35 C19 25.3198 8.3914 7.8059 C.3 1 noname 0.2397 36 C20 20.3657 7.8035 4.9550 C.3 1 noname 0.0220 37 C21 24.3051 6.6890 9.0812 C.2 1 noname 0.0101 38 C22 24.5221 7.1484 7.7642 C.2 1 noname 0.1303 39 C23 25.1780 7.4646 9.8397 C.2 1 noname 0.0494 40 C24 23.4140 5.7452 9.6990 C.2 1 noname -0.0077 41 C25 17.5899 1.8413 11.6307 C.2 1 noname -0.0264 42 C26 26.4428 8.4495 6.7475 C.3 1 noname -0.0015 43 C27 23.3754 5.6838 11.1325 C.2 1 noname 0.0015 44 C28 25.1884 7.3851 11.2404 C.2 1 noname 0.0221 45 C29 24.2783 6.4959 11.8824 C.2 1 noname 0.0431 46 C30 22.5605 4.8777 8.9711 C.2 1 noname -0.0016 47 C31 22.4335 4.8089 11.7634 C.2 1 noname 0.0045 48 C32 18.6802 2.1413 12.3977 C.2 1 noname 0.0451 49 C33 21.6565 3.9753 9.6024 C.2 1 noname -0.0163 50 C34 21.5803 3.9695 11.0191 C.2 1 noname 0.0227 51 C35 26.1305 8.2481 11.9840 C.3 1 noname 0.0233 52 C36 19.5384 1.0268 7.2011 C.3 1 noname 0.0329 53 C37 20.1995 2.7092 5.4007 C.3 1 noname 0.0329 54 C38 19.8851 1.6018 4.3433 C.3 1 noname 0.0127 55 C39 20.0441 -0.1234 6.3073 C.3 1 noname 0.0127 56 C40 19.5151 3.2293 12.1669 C.2 1 noname 0.0939 57 C41 20.8797 3.0642 8.8738 C.2 1 noname 0.0162 58 C42 19.0376 1.3299 13.5386 C.3 1 noname -0.0349 59 C43 20.9810 -0.5205 4.1847 C.3 1 noname -0.0132 60 H1 18.0211 8.0567 9.8896 H 1 noname 0.0353 61 H2 18.6303 6.1489 7.6033 H 1 noname 0.0607 62 H3 18.2844 9.4913 8.0568 H 1 noname 0.0617 63 H4 15.8004 6.1726 8.5242 H 1 noname 0.0353 64 H5 19.3457 10.1010 10.2549 H 1 noname 0.0356 65 H6 16.4398 4.5647 7.0024 H 1 noname 0.0609 66 H7 20.4185 7.5607 10.4504 H 1 noname 0.0235 67 H8 19.6104 6.0616 10.3367 H 1 noname 0.0235 68 H9 20.5755 6.6096 8.9717 H 1 noname 0.0235 69 H10 21.7215 11.1738 9.9906 H 1 noname 0.0652 70 H11 14.8160 3.6871 8.6596 H 1 noname 0.0369 71 H12 15.9402 5.0355 10.6604 H 1 noname 0.0235 72 H13 16.6540 6.6202 10.7840 H 1 noname 0.0235 73 H14 17.6934 5.2173 10.6078 H 1 noname 0.0235 74 H15 19.9125 12.3733 9.4402 H 1 noname 0.0235 75 H16 18.4518 11.7329 8.7521 H 1 noname 0.0235 76 H17 19.9363 11.7547 7.7815 H 1 noname 0.0235 77 H18 16.8400 6.7448 6.5356 H 1 noname 0.2104 78 H19 14.6147 1.3862 7.5307 H 1 noname 0.0237 79 H20 14.9927 2.6542 6.3594 H 1 noname 0.0237 80 H21 16.2649 1.5788 6.9330 H 1 noname 0.0237 81 H22 21.9970 9.6976 7.6978 H 1 noname 0.0624 82 H23 18.5541 3.9548 8.6184 H 1 noname 0.2104 83 H24 15.3230 1.8595 10.1870 H 1 noname 0.0579 84 H25 24.1494 10.1555 9.5434 H 1 noname 0.0894 85 H26 17.9119 3.0635 10.0767 H 1 noname 0.0619 86 H27 21.8383 8.8793 12.8874 H 1 noname 0.0529 87 H28 20.3204 9.5208 12.2144 H 1 noname 0.0529 88 H29 21.7047 10.6073 12.4819 H 1 noname 0.0529 89 H30 21.1361 7.2435 5.4852 H 1 noname 0.0336 90 H31 19.6992 7.1092 4.4432 H 1 noname 0.0336 91 H32 20.8338 8.4631 4.2244 H 1 noname 0.0336 92 H33 17.0301 1.0347 11.8388 H 1 noname 0.0627 93 H34 27.0849 7.5748 6.8507 H 1 noname 0.0290 94 H35 26.0022 8.4613 5.7506 H 1 noname 0.0290 95 H36 27.0339 9.3535 6.8942 H 1 noname 0.0290 96 H37 18.4607 1.1349 7.0791 H 1 noname 0.0464 97 H38 19.6866 0.8388 8.2645 H 1 noname 0.0464 98 H39 19.4882 3.5280 5.2918 H 1 noname 0.0464 99 H40 21.1845 3.1422 5.2264 H 1 noname 0.0464 100 H41 26.0183 8.0713 13.0537 H 1 noname 0.0281 101 H42 25.9161 9.2940 11.7642 H 1 noname 0.0281 102 H43 27.1518 8.0154 11.6824 H 1 noname 0.0281 103 H44 19.4986 -1.0362 6.5465 H 1 noname 0.0444 104 H45 18.9287 1.8159 3.8663 H 1 noname 0.0444 105 H46 20.6299 1.6899 3.5523 H 1 noname 0.0444 106 H47 21.1104 -0.2602 6.4875 H 1 noname 0.0444 107 H48 21.1143 2.1296 11.6419 H 1 noname 0.1375 108 H49 20.3291 2.4025 9.3658 H 1 noname 0.0859 109 H50 19.0217 1.9429 14.4397 H 1 noname 0.0281 110 H51 18.3230 0.5134 13.6419 H 1 noname 0.0281 111 H52 20.0379 0.9213 13.3948 H 1 noname 0.0281 112 H53 24.0698 7.3141 13.6123 H 1 noname 0.2182 113 H54 21.0118 -1.5537 4.5306 H 1 noname 0.0394 114 H55 20.8206 -0.5029 3.1067 H 1 noname 0.0394 115 H56 21.9258 -0.0303 4.4195 H 1 noname 0.0394 116 H57 22.0371 3.7863 13.3380 H 1 noname 0.2182 @BOND 1 19 1 1 2 1 31 1 3 18 2 1 4 2 77 1 5 22 3 1 6 3 82 1 7 24 4 1 8 4 34 1 9 5 32 1 10 5 35 1 11 6 35 1 12 6 39 1 13 7 31 2 14 8 38 2 15 9 45 1 16 9 112 1 17 10 46 1 18 11 47 1 19 11 116 1 20 12 56 2 21 13 16 1 22 13 52 1 23 13 53 1 24 14 54 1 25 14 55 1 26 14 59 1 27 15 50 1 28 15 56 1 29 15 107 1 30 16 57 2 31 17 18 1 32 17 19 1 33 17 23 1 34 17 60 1 35 18 20 1 36 18 61 1 37 19 21 1 38 19 62 1 39 20 22 1 40 20 26 1 41 20 63 1 42 21 24 1 43 21 27 1 44 21 64 1 45 22 25 1 46 22 65 1 47 23 66 1 48 23 67 1 49 23 68 1 50 24 29 1 51 24 69 1 52 25 28 1 53 25 30 1 54 25 70 1 55 26 71 1 56 26 72 1 57 26 73 1 58 27 74 1 59 27 75 1 60 27 76 1 61 28 78 1 62 28 79 1 63 28 80 1 64 29 32 2 65 29 81 1 66 30 33 2 67 30 83 1 68 31 36 1 69 32 84 1 70 33 41 1 71 33 85 1 72 34 86 1 73 34 87 1 74 34 88 1 75 35 38 1 76 35 42 1 77 36 89 1 78 36 90 1 79 36 91 1 80 37 38 1 81 37 39 2 82 37 40 1 83 39 44 1 84 40 43 1 85 40 46 2 86 41 48 2 87 41 92 1 88 42 93 1 89 42 94 1 90 42 95 1 91 43 45 1 92 43 47 2 93 44 45 2 94 44 51 1 95 46 49 1 96 47 50 1 97 48 56 1 98 48 58 1 99 49 50 2 100 49 57 1 101 51 100 1 102 51 101 1 103 51 102 1 104 52 55 1 105 52 96 1 106 52 97 1 107 53 54 1 108 53 98 1 109 53 99 1 110 54 104 1 111 54 105 1 112 55 103 1 113 55 106 1 114 57 108 1 115 58 109 1 116 58 110 1 117 58 111 1 118 59 113 1 119 59 114 1 120 59 115 1 @SUBSTRUCTURE 1 noname 1