@MOLECULE 35603 63 68 1 SMALL USER_CHARGES @ATOM 1 O1 2.5236 -3.1432 1.0735 O.3 1 noname -0.3786 2 C1 2.4051 -2.0422 0.1184 C.3 1 noname 0.0599 3 C2 1.7597 -3.0810 2.3232 C.3 1 noname 0.0599 4 C3 0.9187 -1.6661 -0.1782 C.3 1 noname 0.0281 5 C4 0.3838 -2.3552 2.2158 C.3 1 noname 0.0281 6 N1 0.0373 -2.2348 0.8197 N.3 1 noname -0.0868 7 C5 -1.1321 -2.8044 0.4487 C.2 1 noname 0.0585 8 N2 -1.2146 -4.1595 0.3404 N.2 1 noname -0.2543 9 C6 -2.3209 -2.0683 0.2493 C.2 1 noname -0.0127 10 C7 -2.3792 -4.8445 0.0904 C.2 1 noname 0.0758 11 C8 -3.4947 -2.7605 0.0190 C.2 1 noname 0.1134 12 C9 -2.6186 -0.7145 0.2434 C.2 1 noname 0.0340 13 N3 -3.5167 -4.1086 -0.0542 N.2 1 noname -0.2387 14 C10 -2.4064 -6.2672 0.0111 C.2 1 noname 0.0154 15 N4 -4.4652 -1.8531 -0.0972 N.3 1 noname 0.0476 16 N5 -3.9439 -0.6724 0.0123 N.2 1 noname -0.2881 17 C11 -3.6248 -6.9904 -0.2132 C.2 1 noname 0.0350 18 C12 -1.1968 -7.0302 0.1605 C.2 1 noname -0.0023 19 C13 -5.8497 -2.1928 -0.2297 C.3 1 noname -0.0043 20 N6 -3.5732 -8.3624 -0.2773 N.2 1 noname -0.2426 21 C14 -1.1578 -8.4464 0.0922 C.2 1 noname -0.0143 22 C15 -6.2415 -2.6345 -1.6854 C.3 1 noname -0.0195 23 C16 -6.7755 -1.1606 0.4871 C.3 1 noname -0.0195 24 C17 -2.4059 -9.0873 -0.1358 C.2 1 noname 0.0118 25 C18 -7.5416 -1.9994 -2.2642 C.3 1 noname 0.0004 26 C19 -7.3092 -0.0963 -0.5096 C.3 1 noname 0.0004 27 N7 -7.8941 -0.6335 -1.7692 N.3 1 noname -0.2988 28 C20 -7.7085 0.3380 -2.8459 C.3 1 noname 0.0234 29 C21 -8.5726 -0.0103 -3.9700 C.2 1 noname -0.0487 30 C22 -8.5699 0.7739 -5.1177 C.2 1 noname -0.0531 31 C23 -9.3980 -1.1260 -3.8925 C.2 1 noname -0.0531 32 C24 -9.3926 0.4423 -6.1879 C.2 1 noname -0.0595 33 C25 -10.2207 -1.4576 -4.9627 C.2 1 noname -0.0595 34 C26 -10.2180 -0.6734 -6.1104 C.2 1 noname -0.0613 35 H1 2.8629 -1.1880 0.6172 H 1 noname 0.0580 36 H2 2.8336 -2.4269 -0.8071 H 1 noname 0.0580 37 H3 1.5484 -4.1229 2.5635 H 1 noname 0.0580 38 H4 2.3802 -2.4828 2.9904 H 1 noname 0.0580 39 H5 0.8185 -0.5866 -0.0647 H 1 noname 0.0459 40 H6 0.6340 -2.1442 -1.1154 H 1 noname 0.0459 41 H7 -0.3779 -3.0005 2.6535 H 1 noname 0.0459 42 H8 0.5069 -1.3344 2.5776 H 1 noname 0.0459 43 H9 -1.9525 0.1359 0.3895 H 1 noname 0.0865 44 H10 -4.5894 -6.4976 -0.3349 H 1 noname 0.0846 45 H11 -0.2573 -6.5060 0.3353 H 1 noname 0.0631 46 H12 -5.9152 -3.1043 0.3645 H 1 noname 0.0528 47 H13 -0.2292 -9.0055 0.2073 H 1 noname 0.0639 48 H14 -5.4371 -2.2737 -2.3264 H 1 noname 0.0299 49 H15 -6.4493 -3.7025 -1.6205 H 1 noname 0.0299 50 H16 -7.6458 -1.7160 0.8367 H 1 noname 0.0299 51 H17 -6.1483 -0.6251 1.1998 H 1 noname 0.0299 52 H18 -2.4703 -10.1733 -0.2046 H 1 noname 0.0839 53 H19 -7.3626 -1.8635 -3.3308 H 1 noname 0.0431 54 H20 -8.3631 -2.6309 -1.9256 H 1 noname 0.0431 55 H21 -8.1406 0.4009 -0.0101 H 1 noname 0.0431 56 H22 -6.4433 0.4815 -0.8328 H 1 noname 0.0431 57 H23 -8.0574 1.2986 -2.4671 H 1 noname 0.0481 58 H24 -6.6812 0.2300 -3.1940 H 1 noname 0.0481 59 H25 -7.9227 1.6488 -5.1784 H 1 noname 0.0626 60 H26 -9.4001 -1.7409 -2.9925 H 1 noname 0.0626 61 H27 -9.3905 1.0572 -7.0878 H 1 noname 0.0622 62 H28 -10.8679 -2.3325 -4.9019 H 1 noname 0.0622 63 H29 -10.8632 -0.9334 -6.9496 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 11 13 1 17 12 16 2 18 14 17 2 19 14 18 1 20 15 19 1 21 15 16 1 22 17 20 1 23 18 21 2 24 19 22 1 25 19 23 1 26 20 24 2 27 21 24 1 28 22 25 1 29 23 26 1 30 25 27 1 31 26 27 1 32 27 28 1 33 28 29 1 34 29 30 2 35 29 31 1 36 30 32 1 37 31 33 2 38 32 34 2 39 33 34 1 40 2 35 1 41 2 36 1 42 3 37 1 43 3 38 1 44 4 39 1 45 4 40 1 46 5 41 1 47 5 42 1 48 12 43 1 49 17 44 1 50 18 45 1 51 19 46 1 52 21 47 1 53 22 48 1 54 22 49 1 55 23 50 1 56 23 51 1 57 24 52 1 58 25 53 1 59 25 54 1 60 26 55 1 61 26 56 1 62 28 57 1 63 28 58 1 64 30 59 1 65 31 60 1 66 32 61 1 67 33 62 1 68 34 63 1 @SUBSTRUCTURE 1 noname 1