@MOLECULE 50334006 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 10.6545 4.9567 2.9290 O.2 1 noname -0.2559 2 C1 9.9564 3.9384 3.1248 C.2 1 noname 0.1033 3 N1 8.7370 3.9195 3.7051 N.3 1 noname -0.0915 4 N2 10.2932 2.6872 2.7946 N.3 1 noname 0.0869 5 C2 8.0375 5.0573 4.0603 C.2 1 noname -0.0106 6 C3 8.3435 2.6167 3.7551 C.2 1 noname 0.0488 7 N3 9.3348 1.9094 3.1699 N.2 1 noname -0.2338 8 C4 7.5220 5.8733 3.0068 C.2 1 noname -0.0166 9 C5 7.7550 5.3612 5.4356 C.2 1 noname -0.0196 10 C6 7.1457 1.9841 4.2655 C.2 1 noname -0.0067 11 C7 6.6429 6.9267 3.3432 C.2 1 noname -0.0591 12 C8 6.8372 6.3796 5.7929 C.2 1 noname -0.0362 13 C9 6.9854 0.5746 4.1148 C.2 1 noname -0.0020 14 C10 6.1294 2.7348 4.9486 C.2 1 noname -0.0257 15 C11 6.2521 7.1210 4.7336 C.2 1 noname -0.0370 16 C12 6.1175 7.7350 2.3005 C.2 1 noname -0.0496 17 C13 5.8508 -0.0321 4.7052 C.2 1 noname 0.0341 18 C14 4.9808 2.1175 5.5024 C.2 1 noname 0.0029 19 C15 5.2495 8.0860 5.0560 C.2 1 noname -0.0566 20 C16 5.1398 8.7110 2.6522 C.2 1 noname -0.0656 21 N4 4.9215 0.7583 5.3416 N.2 1 noname -0.2538 22 N5 5.7906 -1.3805 4.8534 N.3 1 noname -0.1060 23 C17 4.7027 8.8701 3.9997 C.2 1 noname -0.0320 24 C18 5.7807 -1.8722 6.1843 C.3 1 noname 0.0171 25 N6 3.7567 9.7772 4.2789 N.3 1 noname -0.1552 26 C19 5.3676 -3.3646 6.2630 C.3 1 noname -0.0136 27 C20 7.1122 -1.4642 6.9006 C.3 1 noname -0.0136 28 C21 6.2015 -4.2123 7.3070 C.3 1 noname 0.0482 29 C22 8.1615 -2.6041 6.8423 C.3 1 noname 0.0482 30 O2 7.6356 -3.8635 7.3950 O.3 1 noname -0.3811 31 H1 11.1376 2.3785 2.3345 H 1 noname 0.1605 32 H2 7.7941 5.6956 1.9664 H 1 noname 0.0646 33 H3 8.2508 4.8036 6.2302 H 1 noname 0.0639 34 H4 6.5924 6.5833 6.8353 H 1 noname 0.0629 35 H5 7.7108 -0.0233 3.5630 H 1 noname 0.0663 36 H6 6.2338 3.8150 5.0506 H 1 noname 0.0646 37 H7 6.4516 7.6111 1.2704 H 1 noname 0.0629 38 H8 4.1889 2.6570 6.0219 H 1 noname 0.0840 39 H9 4.9101 8.2208 6.0830 H 1 noname 0.0645 40 H10 4.7179 9.3484 1.8751 H 1 noname 0.0639 41 H11 5.7558 -1.9726 4.0359 H 1 noname 0.1299 42 H12 4.9544 -1.3450 6.6612 H 1 noname 0.0470 43 H13 4.0055 10.7504 4.3842 H 1 noname 0.1242 44 H14 2.7948 9.4876 4.3842 H 1 noname 0.1242 45 H15 4.3400 -3.3613 6.6264 H 1 noname 0.0306 46 H16 5.5974 -3.7802 5.2819 H 1 noname 0.0306 47 H17 7.5312 -0.6366 6.3281 H 1 noname 0.0306 48 H18 6.8687 -1.3296 7.9545 H 1 noname 0.0306 49 H19 5.8073 -3.9744 8.2950 H 1 noname 0.0566 50 H20 6.1981 -5.2431 6.9526 H 1 noname 0.0566 51 H21 8.3548 -2.8105 5.7896 H 1 noname 0.0566 52 H22 8.9819 -2.3209 7.5018 H 1 noname 0.0566 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 7 2 11 8 11 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 1 16 11 16 2 17 12 15 1 18 13 17 1 19 14 18 2 20 15 19 2 21 16 20 1 22 17 21 2 23 17 22 1 24 18 21 1 25 19 23 1 26 20 23 2 27 22 24 1 28 23 25 1 29 24 26 1 30 24 27 1 31 26 28 1 32 27 29 1 33 28 30 1 34 29 30 1 35 4 31 1 36 8 32 1 37 9 33 1 38 12 34 1 39 13 35 1 40 14 36 1 41 16 37 1 42 18 38 1 43 19 39 1 44 20 40 1 45 22 41 1 46 24 42 1 47 25 43 1 48 25 44 1 49 26 45 1 50 26 46 1 51 27 47 1 52 27 48 1 53 28 49 1 54 28 50 1 55 29 51 1 56 29 52 1 @SUBSTRUCTURE 1 noname 1