@MOLECULE DB04287 73 75 1 SMALL USER_CHARGES @ATOM 1 O1 4.5861 -4.2753 -0.1169 O.2 1 noname -0.2559 2 C1 3.9144 -3.2668 -0.4239 C.2 1 noname 0.1348 3 O2 4.5323 -2.0887 -0.6535 O.3 1 noname -0.2189 4 C2 2.4618 -3.3629 -0.5341 C.3 1 noname 0.0355 5 C3 1.8880 -1.9978 -0.9188 C.3 1 noname -0.0209 6 C4 0.3657 -2.0985 -1.0343 C.3 1 noname 0.0571 7 N1 0.0394 -3.0214 -1.9999 N.2 1 noname -0.2293 8 C5 -0.2080 -0.7333 -1.4190 C.3 1 noname -0.0052 9 C6 -0.6527 -4.0474 -1.6932 C.2 1 noname 0.0182 10 C7 0.1385 0.2467 -0.3938 C.2 1 noname -0.0646 11 O3 -1.0559 -4.2235 -0.4487 O.3 1 noname -0.2655 12 C8 -0.9920 -5.0072 -2.6974 C.3 1 noname 0.0115 13 C9 -0.7121 0.4531 0.6860 C.2 1 noname -0.0467 14 C10 1.3190 0.9732 -0.4975 C.2 1 noname -0.0467 15 C11 -1.8196 -6.1308 -2.0700 C.3 1 noname -0.0457 16 C12 -0.3822 1.3861 1.6621 C.2 1 noname -0.0287 17 C13 1.6488 1.9062 0.4787 C.2 1 noname -0.0287 18 C14 -2.1827 -7.1578 -3.1444 C.3 1 noname -0.0528 19 C15 0.7982 2.1127 1.5584 C.2 1 noname 0.0002 20 C16 -3.0102 -8.2814 -2.5170 C.3 1 noname -0.0530 21 O4 1.1186 3.0188 2.5065 O.3 1 noname -0.2718 22 C17 -3.3733 -9.3084 -3.5914 C.3 1 noname -0.0492 23 C18 0.5861 4.2858 2.1494 C.3 1 noname 0.0784 24 C19 -4.2008 -10.4320 -2.9640 C.3 1 noname 0.0053 25 C20 0.9326 5.2658 3.1747 C.2 1 noname -0.0434 26 C21 -4.5473 -11.4120 -3.9893 C.2 1 noname -0.0579 27 C22 -0.0718 5.9339 3.8652 C.2 1 noname -0.0497 28 C23 2.2669 5.5307 3.4602 C.2 1 noname -0.0497 29 C24 -5.3018 -12.5304 -3.6549 C.2 1 noname -0.0653 30 C25 -4.1227 -11.2265 -5.2998 C.2 1 noname -0.0653 31 C26 0.2581 6.8669 4.8413 C.2 1 noname -0.0585 32 C27 2.5968 6.4637 4.4363 C.2 1 noname -0.0585 33 C28 -5.6317 -13.4634 -4.6310 C.2 1 noname -0.0635 34 C29 -4.4526 -12.1595 -6.2759 C.2 1 noname -0.0635 35 C30 1.5924 7.1318 5.1269 C.2 1 noname -0.0611 36 C31 -5.2071 -13.2780 -5.9415 C.2 1 noname -0.0696 37 H1 4.7503 -1.6730 0.1839 H 1 noname 0.2213 38 H2 2.2685 -4.0462 -1.3610 H 1 noname 0.0373 39 H3 2.1004 -3.6019 0.4661 H 1 noname 0.0373 40 H4 2.0966 -1.3234 -0.0883 H 1 noname 0.0294 41 H5 2.2647 -1.7677 -1.9155 H 1 noname 0.0294 42 H6 -0.0908 -2.4969 -0.1283 H 1 noname 0.0555 43 H7 0.2980 -0.4079 -2.3280 H 1 noname 0.0338 44 H8 -1.2947 -0.8157 -1.3999 H 1 noname 0.0338 45 H9 -1.1165 -5.1632 -0.2619 H 1 noname 0.2195 46 H10 -1.6285 -4.4773 -3.4061 H 1 noname 0.0353 47 H11 -0.0446 -5.4328 -3.0281 H 1 noname 0.0353 48 H12 -1.6378 -0.1166 0.7673 H 1 noname 0.0626 49 H13 1.9860 0.8113 -1.3442 H 1 noname 0.0626 50 H14 -1.1709 -6.6384 -1.3560 H 1 noname 0.0271 51 H15 -2.7548 -5.6829 -1.7340 H 1 noname 0.0271 52 H16 -1.0492 1.5480 2.5089 H 1 noname 0.0650 53 H17 2.5745 2.4759 0.3973 H 1 noname 0.0650 54 H18 -2.8313 -6.6503 -3.8584 H 1 noname 0.0267 55 H19 -1.2475 -7.6057 -3.4804 H 1 noname 0.0267 56 H20 -2.3616 -8.7889 -1.8030 H 1 noname 0.0267 57 H21 -3.9454 -7.8335 -2.1810 H 1 noname 0.0267 58 H22 -4.0220 -8.8008 -4.3054 H 1 noname 0.0270 59 H23 -2.4381 -9.7563 -3.9274 H 1 noname 0.0270 60 H24 1.0944 4.5838 1.2324 H 1 noname 0.0623 61 H25 -0.4983 4.1760 2.1604 H 1 noname 0.0623 62 H26 -3.5607 -10.9550 -2.2536 H 1 noname 0.0316 63 H27 -5.1445 -9.9996 -2.6316 H 1 noname 0.0316 64 H28 -1.1181 5.7262 3.6413 H 1 noname 0.0626 65 H29 3.0546 5.0068 2.9187 H 1 noname 0.0626 66 H30 -5.6348 -12.6759 -2.6273 H 1 noname 0.0625 67 H31 -3.5310 -10.3494 -5.5620 H 1 noname 0.0625 68 H32 -0.5296 7.3908 5.3828 H 1 noname 0.0622 69 H33 3.6431 6.6715 4.6603 H 1 noname 0.0622 70 H34 -6.2234 -14.3405 -4.3688 H 1 noname 0.0622 71 H35 -4.1196 -12.0140 -7.3035 H 1 noname 0.0622 72 H36 1.8511 7.8635 5.8923 H 1 noname 0.0622 73 H37 -5.4658 -14.0096 -6.7070 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 9 11 1 11 9 12 1 12 10 13 2 13 10 14 1 14 12 15 1 15 13 16 1 16 14 17 2 17 15 18 1 18 16 19 2 19 17 19 1 20 18 20 1 21 19 21 1 22 20 22 1 23 21 23 1 24 22 24 1 25 23 25 1 26 24 26 1 27 25 27 2 28 25 28 1 29 26 29 2 30 26 30 1 31 27 31 1 32 28 32 2 33 29 33 1 34 30 34 2 35 31 35 2 36 32 35 1 37 33 36 2 38 34 36 1 39 3 37 1 40 4 38 1 41 4 39 1 42 5 40 1 43 5 41 1 44 6 42 1 45 8 43 1 46 8 44 1 47 11 45 1 48 12 46 1 49 12 47 1 50 13 48 1 51 14 49 1 52 15 50 1 53 15 51 1 54 16 52 1 55 17 53 1 56 18 54 1 57 18 55 1 58 20 56 1 59 20 57 1 60 22 58 1 61 22 59 1 62 23 60 1 63 23 61 1 64 24 62 1 65 24 63 1 66 27 64 1 67 28 65 1 68 29 66 1 69 30 67 1 70 31 68 1 71 32 69 1 72 33 70 1 73 34 71 1 74 35 72 1 75 36 73 1 @SUBSTRUCTURE 1 noname 1