@MOLECULE 76970819 84 88 1 SMALL USER_CHARGES @ATOM 1 O1 -6.8029 -7.7763 -5.4950 O.3 1 noname -0.2741 2 O2 -11.1402 -1.9631 4.0205 O.3 1 noname -0.3811 3 O3 -5.4947 -6.1138 -1.7435 O.2 1 noname -0.2844 4 N1 -1.5113 -4.1576 -6.7071 N.3 1 noname -0.2977 5 N2 -5.2513 -5.4997 -6.0629 N.3 1 noname -0.1280 6 N3 -0.1076 -4.5690 -9.2030 N.3 1 noname -0.3037 7 N4 -9.5616 -5.0926 -2.7934 N.3 1 noname 0.0122 8 N5 -9.9548 -5.3407 -0.5284 N.2 1 noname -0.2448 9 N6 -10.5995 -5.1983 1.7438 N.3 1 noname -0.0957 10 N7 -7.4307 -5.7813 0.1731 N.2 1 noname -0.2151 11 N8 -6.4067 -4.1961 -2.4584 N.3 1 noname -0.0768 12 C1 -2.9054 -3.8730 -6.2702 C.3 1 noname 0.0122 13 C2 -4.0070 -3.8641 -7.4032 C.3 1 noname -0.0242 14 C3 -3.2908 -4.5962 -4.9301 C.3 1 noname -0.0242 15 C4 -4.1842 -5.8479 -5.1586 C.3 1 noname 0.0046 16 C5 -4.9244 -5.1271 -7.4169 C.3 1 noname 0.0046 17 C6 -0.8589 -2.9738 -7.3652 C.3 1 noname 0.0114 18 C7 -1.1323 -5.5682 -7.0667 C.3 1 noname 0.0114 19 C8 0.2263 -3.3425 -8.4127 C.3 1 noname 0.0108 20 C9 -0.8481 -5.7146 -8.5819 C.3 1 noname 0.0108 21 C10 -6.5276 -5.4081 -5.5722 C.2 1 noname -0.0267 22 C11 1.0986 -5.0679 -9.8613 C.3 1 noname -0.0132 23 C12 -7.2871 -6.5497 -5.2412 C.2 1 noname -0.0121 24 C13 -7.0802 -4.1430 -5.2833 C.2 1 noname -0.0578 25 C14 -8.4407 -6.4191 -4.4394 C.2 1 noname -0.0296 26 C15 -8.2873 -4.0079 -4.5625 C.2 1 noname -0.0688 27 C16 -8.8494 -5.1559 -3.9641 C.2 1 noname -0.0522 28 C17 -7.2003 -8.1821 -6.7965 C.3 1 noname 0.0424 29 C18 -9.0423 -5.3558 -1.5372 C.2 1 noname 0.0775 30 C19 -7.6830 -5.5496 -1.1321 C.2 1 noname 0.0265 31 C20 -11.1729 -3.8909 1.7671 C.3 1 noname 0.0172 32 C21 -9.6667 -5.4973 0.8011 C.2 1 noname 0.0546 33 C22 -12.3282 -3.8978 2.8134 C.3 1 noname -0.0136 34 C23 -10.0596 -2.7833 1.9089 C.3 1 noname -0.0136 35 C24 -8.3325 -5.7731 1.1728 C.2 1 noname 0.0022 36 C25 -12.4136 -2.5818 3.6392 C.3 1 noname 0.0482 37 C26 -9.8836 -2.3452 3.3825 C.3 1 noname 0.0482 38 C27 -6.4866 -5.3530 -1.8207 C.2 1 noname 0.0384 39 C28 -7.7937 -5.9586 2.5457 C.3 1 noname 0.0447 40 C29 -8.4132 -7.2095 3.1720 C.3 1 noname -0.0597 41 H1 -2.8108 -2.8086 -6.0551 H 1 noname 0.0468 42 H2 -3.8079 -3.8953 -4.2748 H 1 noname 0.0296 43 H3 -2.3905 -4.8735 -4.3817 H 1 noname 0.0296 44 H4 -4.6219 -2.9694 -7.3051 H 1 noname 0.0296 45 H5 -3.5280 -3.7515 -8.3758 H 1 noname 0.0296 46 H6 -5.8407 -4.9046 -7.9638 H 1 noname 0.0435 47 H7 -4.3243 -5.9281 -7.8485 H 1 noname 0.0435 48 H8 -4.6057 -6.1720 -4.2071 H 1 noname 0.0435 49 H9 -3.5511 -6.5862 -5.6505 H 1 noname 0.0435 50 H10 -1.9377 -6.2448 -6.7811 H 1 noname 0.0444 51 H11 -0.1830 -5.7804 -6.5749 H 1 noname 0.0444 52 H12 -1.6218 -2.3534 -7.8354 H 1 noname 0.0444 53 H13 -0.4584 -2.3050 -6.6034 H 1 noname 0.0444 54 H14 0.3765 -2.5028 -9.0913 H 1 noname 0.0443 55 H15 1.1517 -3.5610 -7.8799 H 1 noname 0.0443 56 H16 -1.7864 -5.8719 -9.1140 H 1 noname 0.0443 57 H17 -0.3162 -6.6434 -8.7881 H 1 noname 0.0443 58 H18 0.8555 -5.9611 -10.4368 H 1 noname 0.0394 59 H19 1.4917 -4.3013 -10.5290 H 1 noname 0.0394 60 H20 1.8481 -5.3134 -9.1088 H 1 noname 0.0394 61 H21 -6.5647 -3.2912 -5.5006 H 1 noname 0.0640 62 H22 -8.9063 -7.2677 -4.1137 H 1 noname 0.0667 63 H23 -8.6572 -3.0684 -4.3768 H 1 noname 0.0639 64 H24 -10.0677 -4.2655 -2.7672 H 1 noname 0.1358 65 H25 -6.8073 -9.1777 -7.0025 H 1 noname 0.0535 66 H26 -8.2886 -8.2019 -6.8544 H 1 noname 0.0535 67 H27 -6.8102 -7.4781 -7.5315 H 1 noname 0.0535 68 H28 -11.5806 -3.7084 0.7729 H 1 noname 0.0470 69 H29 -13.2771 -4.0704 2.3057 H 1 noname 0.0306 70 H30 -12.0990 -4.6935 3.5222 H 1 noname 0.0306 71 H31 -10.3282 -1.9185 1.3023 H 1 noname 0.0306 72 H32 -9.1135 -3.1360 1.4983 H 1 noname 0.0306 73 H33 -10.2515 -5.4145 2.6230 H 1 noname 0.1300 74 H34 -13.0168 -2.7510 4.5311 H 1 noname 0.0566 75 H35 -12.8959 -1.8607 2.9793 H 1 noname 0.0566 76 H36 -9.4195 -3.1528 3.9487 H 1 noname 0.0566 77 H37 -9.1702 -1.5234 3.4438 H 1 noname 0.0566 78 H38 -8.0401 -5.0879 3.1533 H 1 noname 0.0330 79 H39 -6.7109 -6.0740 2.4985 H 1 noname 0.0330 80 H40 -8.0181 -7.3454 4.1787 H 1 noname 0.0234 81 H41 -9.4961 -7.0940 3.2192 H 1 noname 0.0234 82 H42 -8.1668 -8.0802 2.5643 H 1 noname 0.0234 83 H43 -7.2615 -3.7256 -2.5357 H 1 noname 0.1275 84 H44 -5.5761 -3.8460 -2.8167 H 1 noname 0.1275 @BOND 1 1 23 1 2 1 28 1 3 2 36 1 4 2 37 1 5 3 38 2 6 4 12 1 7 4 17 1 8 4 18 1 9 5 15 1 10 5 16 1 11 5 21 1 12 6 19 1 13 6 20 1 14 6 22 1 15 7 27 1 16 7 29 1 17 7 64 1 18 8 29 2 19 8 32 1 20 9 31 1 21 9 32 1 22 9 73 1 23 10 30 2 24 10 35 1 25 11 38 1 26 11 83 1 27 11 84 1 28 12 13 1 29 12 14 1 30 12 41 1 31 13 16 1 32 13 44 1 33 13 45 1 34 14 15 1 35 14 42 1 36 14 43 1 37 15 48 1 38 15 49 1 39 16 46 1 40 16 47 1 41 17 19 1 42 17 52 1 43 17 53 1 44 18 20 1 45 18 50 1 46 18 51 1 47 19 54 1 48 19 55 1 49 20 56 1 50 20 57 1 51 21 23 2 52 21 24 1 53 22 58 1 54 22 59 1 55 22 60 1 56 23 25 1 57 24 26 2 58 24 61 1 59 25 27 2 60 25 62 1 61 26 27 1 62 26 63 1 63 28 65 1 64 28 66 1 65 28 67 1 66 29 30 1 67 30 38 1 68 31 33 1 69 31 34 1 70 31 68 1 71 32 35 2 72 33 36 1 73 33 69 1 74 33 70 1 75 34 37 1 76 34 71 1 77 34 72 1 78 35 39 1 79 36 74 1 80 36 75 1 81 37 76 1 82 37 77 1 83 39 40 1 84 39 78 1 85 39 79 1 86 40 80 1 87 40 81 1 88 40 82 1 @SUBSTRUCTURE 1 noname 1