@MOLECULE 174468 62 66 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 -0.0312 26 C20 7.8104 -5.7729 -1.0129 C.2 1 noname -0.0312 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 0.0178 32 N6 12.1515 -6.4989 -1.4988 N.3 1 noname -0.3265 33 H1 4.5822 4.1099 0.8048 H 1 noname 0.0582 34 H2 3.3352 4.3846 -0.5858 H 1 noname 0.0582 35 H3 4.2333 3.4199 -2.9092 H 1 noname 0.0580 36 H4 5.5256 2.0942 -2.5394 H 1 noname 0.0580 37 H5 2.1690 2.4821 0.3182 H 1 noname 0.0493 38 H6 2.5473 2.0935 -2.2128 H 1 noname 0.0459 39 H7 3.7752 0.6836 -2.4754 H 1 noname 0.0459 40 H8 3.6850 1.1967 2.0981 H 1 noname 0.0247 41 H9 4.5958 2.7257 2.0718 H 1 noname 0.0247 42 H10 2.8690 2.7257 2.5037 H 1 noname 0.0247 43 H11 4.0965 -4.3245 1.8935 H 1 noname 0.0632 44 H12 2.5346 -3.3226 3.7013 H 1 noname 0.0492 45 H13 1.0277 -2.4588 0.3367 H 1 noname 0.0459 46 H14 0.7614 -3.7100 1.7252 H 1 noname 0.0459 47 H15 6.1402 -5.4523 0.9574 H 1 noname 0.0645 48 H16 0.5875 -2.7576 4.6505 H 1 noname 0.0582 49 H17 1.2686 -1.0073 4.8434 H 1 noname 0.0582 50 H18 3.5165 -1.3122 4.9704 H 1 noname 0.0247 51 H19 4.4001 -1.7432 3.4866 H 1 noname 0.0247 52 H20 3.2834 -0.3571 3.4866 H 1 noname 0.0247 53 H21 -0.2783 -0.9143 1.3472 H 1 noname 0.0580 54 H22 -1.1178 -2.4734 2.0019 H 1 noname 0.0580 55 H23 8.7476 -2.5202 -1.2795 H 1 noname 0.0629 56 H24 6.9787 -6.3862 -0.6661 H 1 noname 0.0629 57 H25 10.7634 -3.5957 -2.2442 H 1 noname 0.0626 58 H26 8.9944 -7.4616 -1.6307 H 1 noname 0.0626 59 H27 10.8707 -7.1930 -2.9564 H 1 noname 0.0476 60 H28 11.6482 -5.4938 -3.2260 H 1 noname 0.0476 61 H29 13.1330 -6.5929 -1.7179 H 1 noname 0.1187 62 H30 11.8361 -6.5929 -0.5439 H 1 noname 0.1187 @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 2 33 1 38 2 34 1 39 3 35 1 40 3 36 1 41 4 37 1 42 5 38 1 43 5 39 1 44 7 40 1 45 7 41 1 46 7 42 1 47 17 43 1 48 18 44 1 49 19 45 1 50 19 46 1 51 21 47 1 52 22 48 1 53 22 49 1 54 23 50 1 55 23 51 1 56 23 52 1 57 24 53 1 58 24 54 1 59 25 55 1 60 26 56 1 61 28 57 1 62 29 58 1 63 31 59 1 64 31 60 1 65 32 61 1 66 32 62 1 @SUBSTRUCTURE 1 noname 1