@MOLECULE 174445 74 78 1 SMALL USER_CHARGES @ATOM 1 O1 6.1731 3.5518 0.2441 O.2 1 noname -0.2950 2 C1 5.0108 3.3756 0.6690 C.2 1 noname 0.0154 3 N1 3.9638 3.8177 -0.0407 N.3 1 noname -0.0685 4 C2 4.8045 2.7210 1.8778 C.2 1 noname -0.0026 5 C3 4.0448 3.8894 -1.4466 C.3 1 noname 0.0293 6 C4 2.7810 4.2112 0.6182 C.3 1 noname -0.0053 7 C5 3.4881 2.5089 2.3818 C.2 1 noname 0.0087 8 C6 5.9070 2.2405 2.6523 C.2 1 noname -0.0085 9 C7 3.5710 2.5670 -2.0529 C.3 1 noname 0.0595 10 C8 3.2831 1.8270 3.6390 C.2 1 noname -0.0143 11 C9 5.7533 1.5543 3.8974 C.2 1 noname -0.0376 12 O2 3.6526 2.6392 -3.4687 O.3 1 noname -0.3832 13 C10 1.9446 1.6838 4.1163 C.2 1 noname 0.0304 14 C11 4.4303 1.3461 4.3822 C.2 1 noname -0.0173 15 C12 3.2129 1.4118 -4.0314 C.3 1 noname 0.0356 16 N2 0.8909 1.6251 3.2236 N.2 1 noname -0.2025 17 C13 1.6531 1.6602 5.5208 C.2 1 noname -0.0085 18 C14 -0.4173 1.5560 3.5865 C.2 1 noname 0.0516 19 C15 0.3299 1.5638 5.9448 C.2 1 noname -0.0132 20 N3 -1.4328 1.5758 2.6680 N.2 1 noname -0.2299 21 C16 -0.7060 1.5046 4.9764 C.2 1 noname -0.0101 22 C17 -2.7515 1.5200 3.0398 C.2 1 noname 0.0954 23 C18 -2.0672 1.4343 5.3122 C.2 1 noname 0.0568 24 N4 -3.0073 1.4380 4.3569 N.2 1 noname -0.2366 25 N5 -3.8643 1.5731 2.2414 N.3 1 noname -0.0528 26 N6 -2.5455 1.4878 6.5360 N.3 1 noname -0.0852 27 C19 -3.9353 2.5615 1.1797 C.3 1 noname 0.0380 28 C20 -5.0321 0.7618 2.5880 C.3 1 noname 0.0299 29 C21 -2.7434 0.2876 7.2902 C.3 1 noname 0.0365 30 C22 -3.0246 2.7729 6.9220 C.3 1 noname 0.0284 31 C23 -5.3051 3.3164 1.1643 C.3 1 noname 0.0625 32 C24 -3.7367 1.9383 -0.2116 C.3 1 noname -0.0468 33 C25 -6.2757 1.6711 2.8204 C.3 1 noname 0.0600 34 C26 -4.0056 0.3871 8.2212 C.3 1 noname 0.0625 35 C27 -1.5027 0.0094 8.1411 C.3 1 noname -0.0469 36 C28 -4.5658 2.6291 7.1606 C.3 1 noname 0.0599 37 O3 -6.1701 3.0368 2.3080 O.3 1 noname -0.3783 38 O4 -5.0041 1.3972 7.8400 O.3 1 noname -0.3783 39 H1 3.3396 4.6682 -1.7368 H 1 noname 0.0459 40 H2 5.1057 4.0044 -1.6689 H 1 noname 0.0459 41 H3 2.9319 4.1610 1.6966 H 1 noname 0.0399 42 H4 2.5293 5.2329 0.3338 H 1 noname 0.0399 43 H5 1.9674 3.5439 0.3338 H 1 noname 0.0399 44 H6 2.6364 2.8688 1.8046 H 1 noname 0.0637 45 H7 6.9160 2.4056 2.2745 H 1 noname 0.0630 46 H8 4.2766 1.7894 -1.7602 H 1 noname 0.0579 47 H9 2.5105 2.4532 -1.8282 H 1 noname 0.0579 48 H10 6.6177 1.2010 4.4596 H 1 noname 0.0623 49 H11 4.2953 0.8166 5.3253 H 1 noname 0.0629 50 H12 2.9631 0.7144 -3.2318 H 1 noname 0.0529 51 H13 2.3313 1.5896 -4.6471 H 1 noname 0.0529 52 H14 4.0069 0.9893 -4.6471 H 1 noname 0.0529 53 H15 2.4422 1.7159 6.2707 H 1 noname 0.0645 54 H16 0.1098 1.5352 7.0120 H 1 noname 0.0632 55 H17 -3.1004 3.2116 1.4415 H 1 noname 0.0493 56 H18 -5.2306 0.1480 1.7094 H 1 noname 0.0459 57 H19 -4.7856 0.2891 3.5387 H 1 noname 0.0459 58 H20 -2.8752 -0.4752 6.5228 H 1 noname 0.0492 59 H21 -2.5406 2.9965 7.8727 H 1 noname 0.0459 60 H22 -2.8606 3.4212 6.0613 H 1 noname 0.0459 61 H23 -5.0828 4.3801 1.2488 H 1 noname 0.0582 62 H24 -5.8643 2.9429 0.3064 H 1 noname 0.0582 63 H25 -3.7486 0.8515 -0.1280 H 1 noname 0.0247 64 H26 -4.5414 2.2607 -0.8724 H 1 noname 0.0247 65 H27 -2.7793 2.2607 -0.6209 H 1 noname 0.0247 66 H28 -7.0936 1.2344 2.2473 H 1 noname 0.0580 67 H29 -6.3728 1.7983 3.8986 H 1 noname 0.0580 68 H30 -4.5383 -0.5595 8.1297 H 1 noname 0.0582 69 H31 -3.6506 0.7206 9.1963 H 1 noname 0.0582 70 H32 -1.7658 0.0684 9.1972 H 1 noname 0.0247 71 H33 -1.1239 -0.9876 7.9161 H 1 noname 0.0247 72 H34 -0.7345 0.7493 7.9161 H 1 noname 0.0247 73 H35 -4.8497 3.4265 7.8474 H 1 noname 0.0580 74 H36 -5.0283 2.5679 6.1755 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 7 10 1 10 8 11 2 11 9 12 1 12 10 13 1 13 10 14 2 14 11 14 1 15 12 15 1 16 13 16 2 17 13 17 1 18 16 18 1 19 17 19 2 20 18 20 2 21 18 21 1 22 19 21 1 23 20 22 1 24 21 23 2 25 22 24 2 26 22 25 1 27 23 26 1 28 23 24 1 29 27 25 1 30 25 28 1 31 29 26 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 29 34 1 37 29 35 1 38 30 36 1 39 31 37 1 40 33 37 1 41 34 38 1 42 36 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 6 43 1 48 7 44 1 49 8 45 1 50 9 46 1 51 9 47 1 52 11 48 1 53 14 49 1 54 15 50 1 55 15 51 1 56 15 52 1 57 17 53 1 58 19 54 1 59 27 55 1 60 28 56 1 61 28 57 1 62 29 58 1 63 30 59 1 64 30 60 1 65 31 61 1 66 31 62 1 67 32 63 1 68 32 64 1 69 32 65 1 70 33 66 1 71 33 67 1 72 34 68 1 73 34 69 1 74 35 70 1 75 35 71 1 76 35 72 1 77 36 73 1 78 36 74 1 @SUBSTRUCTURE 1 noname 1