@MOLECULE 174472 69 73 1 SMALL USER_CHARGES @ATOM 1 O1 5.0599 3.4014 -1.0451 O.3 1 noname -0.3783 2 C1 4.0362 3.7355 -0.0611 C.3 1 noname 0.0625 3 C2 4.6416 2.6592 -2.2438 C.3 1 noname 0.0600 4 C3 3.2566 2.4584 0.3857 C.3 1 noname 0.0380 5 C4 3.5039 1.6210 -1.9898 C.3 1 noname 0.0299 6 N1 3.4934 1.3475 -0.5705 N.3 1 noname -0.0528 7 C5 3.6291 2.2621 1.8749 C.3 1 noname -0.0468 8 C6 3.7506 0.0535 -0.2184 C.2 1 noname 0.0954 9 N2 4.8092 -0.6445 -0.7339 N.2 1 noname -0.2299 10 N3 2.9590 -0.5461 0.6977 N.2 1 noname -0.2366 11 C7 5.1228 -1.8866 -0.2963 C.2 1 noname 0.0515 12 C8 3.1725 -1.7940 1.1664 C.2 1 noname 0.0567 13 N4 6.2313 -2.5370 -0.7926 N.2 1 noname -0.2032 14 C9 4.3138 -2.5162 0.7068 C.2 1 noname -0.0106 15 N5 2.1838 -2.2732 2.0093 N.3 1 noname -0.0852 16 C10 6.6114 -3.7854 -0.3738 C.2 1 noname 0.0303 17 C11 4.6974 -3.8142 1.1407 C.2 1 noname -0.0133 18 C12 2.3141 -2.2809 3.4682 C.3 1 noname 0.0365 19 C13 0.9234 -2.6829 1.3983 C.3 1 noname 0.0284 20 C14 7.7412 -4.3881 -0.9145 C.2 1 noname -0.0290 21 C15 5.8486 -4.4602 0.6128 C.2 1 noname -0.0091 22 C16 1.0101 -1.8551 4.2089 C.3 1 noname 0.0625 23 C17 3.4610 -1.3569 3.8827 C.3 1 noname -0.0469 24 C18 -0.2456 -1.8218 1.9501 C.3 1 noname 0.0599 25 C19 8.8019 -3.6061 -1.3567 C.2 1 noname -0.0311 26 C20 7.8104 -5.7729 -1.0129 C.2 1 noname -0.0311 27 O2 -0.0475 -1.3472 3.3343 O.3 1 noname -0.3783 28 C21 9.9317 -4.2089 -1.8974 C.2 1 noname -0.0443 29 C22 8.9402 -6.3757 -1.5535 C.2 1 noname -0.0443 30 C23 10.0008 -5.5937 -1.9958 C.2 1 noname -0.0385 31 C24 11.1875 -6.2268 -2.5637 C.3 1 noname 0.0207 32 N6 12.1515 -6.4989 -1.4988 N.3 1 noname -0.3103 33 C25 13.3399 -7.1329 -2.0675 C.3 1 noname 0.0188 34 C26 14.3487 -7.4177 -0.9530 C.3 1 noname 0.0557 35 O3 15.5029 -8.0335 -1.5053 O.3 1 noname -0.3949 36 H1 4.5822 4.1099 0.8048 H 1 noname 0.0582 37 H2 3.3352 4.3846 -0.5858 H 1 noname 0.0582 38 H3 4.2333 3.4199 -2.9092 H 1 noname 0.0580 39 H4 5.5256 2.0942 -2.5394 H 1 noname 0.0580 40 H5 2.1690 2.4821 0.3182 H 1 noname 0.0493 41 H6 2.5473 2.0935 -2.2128 H 1 noname 0.0459 42 H7 3.7752 0.6836 -2.4754 H 1 noname 0.0459 43 H8 3.6850 1.1967 2.0981 H 1 noname 0.0247 44 H9 4.5958 2.7257 2.0718 H 1 noname 0.0247 45 H10 2.8690 2.7257 2.5037 H 1 noname 0.0247 46 H11 4.0965 -4.3245 1.8935 H 1 noname 0.0632 47 H12 2.5346 -3.3226 3.7013 H 1 noname 0.0492 48 H13 1.0277 -2.4588 0.3367 H 1 noname 0.0459 49 H14 0.7614 -3.7100 1.7252 H 1 noname 0.0459 50 H15 6.1402 -5.4523 0.9574 H 1 noname 0.0645 51 H16 0.5875 -2.7576 4.6505 H 1 noname 0.0582 52 H17 1.2686 -1.0073 4.8434 H 1 noname 0.0582 53 H18 3.5165 -1.3122 4.9704 H 1 noname 0.0247 54 H19 4.4001 -1.7432 3.4866 H 1 noname 0.0247 55 H20 3.2834 -0.3571 3.4866 H 1 noname 0.0247 56 H21 -0.2783 -0.9143 1.3472 H 1 noname 0.0580 57 H22 -1.1178 -2.4734 2.0019 H 1 noname 0.0580 58 H23 8.7476 -2.5202 -1.2795 H 1 noname 0.0629 59 H24 6.9787 -6.3862 -0.6661 H 1 noname 0.0629 60 H25 10.7634 -3.5957 -2.2442 H 1 noname 0.0626 61 H26 8.9944 -7.4616 -1.6307 H 1 noname 0.0626 62 H27 10.8707 -7.1930 -2.9564 H 1 noname 0.0478 63 H28 11.6482 -5.4938 -3.2260 H 1 noname 0.0478 64 H29 12.0173 -6.2824 -0.5214 H 1 noname 0.1226 65 H30 13.0077 -8.0926 -2.4634 H 1 noname 0.0451 66 H31 13.7852 -6.3935 -2.7330 H 1 noname 0.0451 67 H32 14.6910 -6.4623 -0.5552 H 1 noname 0.0576 68 H33 13.9135 -8.1615 -0.2856 H 1 noname 0.0576 69 H34 16.0736 -8.3379 -0.7960 H 1 noname 0.2100 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 29 30 1 35 30 31 1 36 31 32 1 37 32 33 1 38 33 34 1 39 34 35 1 40 2 36 1 41 2 37 1 42 3 38 1 43 3 39 1 44 4 40 1 45 5 41 1 46 5 42 1 47 7 43 1 48 7 44 1 49 7 45 1 50 17 46 1 51 18 47 1 52 19 48 1 53 19 49 1 54 21 50 1 55 22 51 1 56 22 52 1 57 23 53 1 58 23 54 1 59 23 55 1 60 24 56 1 61 24 57 1 62 25 58 1 63 26 59 1 64 28 60 1 65 29 61 1 66 31 62 1 67 31 63 1 68 32 64 1 69 33 65 1 70 33 66 1 71 34 67 1 72 34 68 1 73 35 69 1 @SUBSTRUCTURE 1 noname 1