@MOLECULE 91810610 68 69 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5042 2.7957 2.3910 O.3 1 noname -0.2673 2 O2 0.2536 4.2942 0.9172 O.3 1 noname -0.2760 3 O3 -12.3648 0.4559 -2.1817 O.3 1 noname -0.2673 4 O4 -12.7912 -1.5013 -0.3122 O.3 1 noname -0.2684 5 N1 -5.2181 -0.3783 -1.1197 N.3 1 noname -0.3059 6 N2 -0.0108 -1.5415 -2.6574 N.1 1 noname -0.1920 7 C1 -0.4201 -1.1386 -0.2140 C.3 1 noname 0.0846 8 C2 0.5735 -1.9584 0.6116 C.3 1 noname -0.0242 9 C3 -1.8476 -1.5601 0.1404 C.3 1 noname -0.0288 10 C4 -2.8412 -0.7402 -0.6852 C.3 1 noname -0.0386 11 C5 -0.2441 0.2804 0.0815 C.2 1 noname -0.0492 12 C6 -4.2687 -1.1617 -0.3309 C.3 1 noname -0.0020 13 C7 2.0010 -1.5369 0.2573 C.3 1 noname -0.0609 14 C8 0.3891 -3.4454 0.3020 C.3 1 noname -0.0609 15 C9 -0.1980 -1.3572 -1.5398 C.1 1 noname 0.0689 16 C10 -0.9683 0.8711 1.1104 C.2 1 noname -0.0130 17 C11 0.6476 1.0406 -0.6662 C.2 1 noname -0.0540 18 C12 -6.5822 -0.7811 -0.7811 C.3 1 noname 0.0020 19 C13 -0.8008 2.2220 1.3917 C.2 1 noname 0.0261 20 C14 -7.5758 0.0388 -1.6066 C.3 1 noname 0.0129 21 C15 -5.0419 1.0426 -0.8239 C.3 1 noname -0.0133 22 C16 0.8151 2.3915 -0.3850 C.2 1 noname -0.0213 23 C17 0.0909 2.9822 0.6440 C.2 1 noname 0.0240 24 C18 -8.9379 -0.3635 -1.2686 C.2 1 noname -0.0587 25 C19 -10.0185 0.2465 -1.8951 C.2 1 noname -0.0242 26 C20 -9.1543 -1.3564 -0.3202 C.2 1 noname -0.0650 27 C21 -11.3153 -0.1365 -1.5732 C.2 1 noname 0.0237 28 C22 -10.4511 -1.7393 0.0017 C.2 1 noname -0.0236 29 C23 -2.7300 3.2977 1.8794 C.3 1 noname 0.0424 30 C24 -11.5317 -1.1294 -0.6248 C.2 1 noname 0.0178 31 C25 -12.6978 -0.2647 -3.3590 C.3 1 noname 0.0424 32 C26 -13.2677 -0.7033 0.7614 C.3 1 noname 0.0424 33 H1 0.3958 -1.7834 1.6726 H 1 noname 0.0316 34 H2 -2.0253 -1.3851 1.2014 H 1 noname 0.0287 35 H3 -1.9789 -2.6194 -0.0802 H 1 noname 0.0287 36 H4 -2.7098 0.3191 -0.4646 H 1 noname 0.0280 37 H5 -2.6635 -0.9152 -1.7462 H 1 noname 0.0280 38 H6 -4.4464 -0.9868 0.7302 H 1 noname 0.0430 39 H7 -4.4000 -2.2211 -0.5514 H 1 noname 0.0430 40 H8 1.0970 -4.0294 0.8901 H 1 noname 0.0234 41 H9 2.7089 -2.1210 0.8454 H 1 noname 0.0234 42 H10 2.1324 -0.4775 0.4778 H 1 noname 0.0234 43 H11 2.1787 -1.7119 -0.8038 H 1 noname 0.0234 44 H12 -0.6278 -3.7457 0.5544 H 1 noname 0.0234 45 H13 0.5668 -3.6203 -0.7591 H 1 noname 0.0234 46 H14 -1.6227 0.3132 1.6591 H 1 noname 0.0654 47 H15 1.1790 0.6071 -1.4213 H 1 noname 0.0627 48 H16 -6.7599 -0.6061 0.2800 H 1 noname 0.0433 49 H17 -6.7135 -1.8404 -1.0017 H 1 noname 0.0433 50 H18 -7.4444 1.0981 -1.3861 H 1 noname 0.0329 51 H19 -7.3980 -0.1362 -2.6677 H 1 noname 0.0329 52 H20 -5.7498 1.6266 -1.4120 H 1 noname 0.0394 53 H21 -5.2197 1.2175 0.2372 H 1 noname 0.0394 54 H22 -4.0250 1.3429 -1.0763 H 1 noname 0.0394 55 H23 1.4694 2.9493 -0.9336 H 1 noname 0.0651 56 H24 -9.8597 0.9751 -2.5910 H 1 noname 0.0654 57 H25 -8.3614 -1.8040 0.1396 H 1 noname 0.0626 58 H26 0.9131 4.6767 0.3014 H 1 noname 0.2183 59 H27 -10.6099 -2.4679 0.6977 H 1 noname 0.0651 60 H28 -3.2979 3.7609 2.6863 H 1 noname 0.0535 61 H29 -3.3081 2.4784 1.4521 H 1 noname 0.0535 62 H30 -2.5250 4.0392 1.1072 H 1 noname 0.0535 63 H31 -13.5452 0.2136 -3.8503 H 1 noname 0.0535 64 H32 -12.9614 -1.2891 -3.0956 H 1 noname 0.0535 65 H33 -11.8426 -0.2719 -4.0348 H 1 noname 0.0535 66 H34 -14.2847 -1.0036 1.0138 H 1 noname 0.0535 67 H35 -13.2616 0.3456 0.4651 H 1 noname 0.0535 68 H36 -12.6226 -0.8394 1.6295 H 1 noname 0.0535 @BOND 1 1 19 1 2 1 29 1 3 2 23 1 4 2 58 1 5 3 27 1 6 3 31 1 7 4 30 1 8 4 32 1 9 5 12 1 10 5 18 1 11 5 21 1 12 6 15 3 13 7 8 1 14 7 9 1 15 7 11 1 16 7 15 1 17 8 13 1 18 8 14 1 19 8 33 1 20 9 10 1 21 9 34 1 22 9 35 1 23 10 12 1 24 10 36 1 25 10 37 1 26 11 16 2 27 11 17 1 28 12 38 1 29 12 39 1 30 13 41 1 31 13 42 1 32 13 43 1 33 14 40 1 34 14 44 1 35 14 45 1 36 16 19 1 37 16 46 1 38 17 22 2 39 17 47 1 40 18 20 1 41 18 48 1 42 18 49 1 43 19 23 2 44 20 24 1 45 20 50 1 46 20 51 1 47 21 52 1 48 21 53 1 49 21 54 1 50 22 23 1 51 22 55 1 52 24 25 2 53 24 26 1 54 25 27 1 55 25 56 1 56 26 28 2 57 26 57 1 58 27 30 2 59 28 30 1 60 28 59 1 61 29 60 1 62 29 61 1 63 29 62 1 64 31 63 1 65 31 64 1 66 31 65 1 67 32 66 1 68 32 67 1 69 32 68 1 @SUBSTRUCTURE 1 noname 1