@MOLECULE 174447 70 74 1 SMALL USER_CHARGES @ATOM 1 O1 6.1731 3.5518 0.2441 O.2 1 noname -0.2951 2 C1 5.0108 3.3756 0.6690 C.2 1 noname 0.0148 3 N1 3.9638 3.8177 -0.0407 N.3 1 noname -0.0703 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 0.0029 6 C4 2.7810 4.2112 0.6182 C.3 1 noname -0.0054 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 -0.0086 9 C7 3.5710 2.5670 -2.0529 C.3 1 noname -0.0519 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 C10 1.9446 1.6838 4.1163 C.2 1 noname 0.0304 13 C11 4.4303 1.3461 4.3822 C.2 1 noname -0.0174 14 N2 0.8909 1.6251 3.2236 N.2 1 noname -0.2025 15 C12 1.6531 1.6602 5.5208 C.2 1 noname -0.0085 16 C13 -0.4173 1.5560 3.5865 C.2 1 noname 0.0516 17 C14 0.3299 1.5638 5.9448 C.2 1 noname -0.0132 18 N3 -1.4328 1.5758 2.6680 N.2 1 noname -0.2299 19 C15 -0.7060 1.5046 4.9764 C.2 1 noname -0.0101 20 C16 -2.7515 1.5200 3.0398 C.2 1 noname 0.0954 21 C17 -2.0672 1.4343 5.3122 C.2 1 noname 0.0568 22 N4 -3.0073 1.4380 4.3569 N.2 1 noname -0.2366 23 N5 -3.8643 1.5731 2.2414 N.3 1 noname -0.0528 24 N6 -2.5455 1.4878 6.5360 N.3 1 noname -0.0852 25 C18 -3.9353 2.5615 1.1797 C.3 1 noname 0.0380 26 C19 -5.0321 0.7618 2.5880 C.3 1 noname 0.0299 27 C20 -2.7434 0.2876 7.2902 C.3 1 noname 0.0365 28 C21 -3.0246 2.7729 6.9220 C.3 1 noname 0.0284 29 C22 -5.3051 3.3164 1.1643 C.3 1 noname 0.0625 30 C23 -3.7367 1.9383 -0.2116 C.3 1 noname -0.0468 31 C24 -6.2757 1.6711 2.8204 C.3 1 noname 0.0600 32 C25 -4.0056 0.3871 8.2212 C.3 1 noname 0.0625 33 C26 -1.5027 0.0094 8.1411 C.3 1 noname -0.0469 34 C27 -4.5658 2.6291 7.1606 C.3 1 noname 0.0599 35 O2 -6.1701 3.0368 2.3080 O.3 1 noname -0.3783 36 O3 -5.0041 1.3972 7.8400 O.3 1 noname -0.3783 37 H1 3.3396 4.6682 -1.7368 H 1 noname 0.0432 38 H2 5.1057 4.0044 -1.6689 H 1 noname 0.0432 39 H3 2.9319 4.1610 1.6966 H 1 noname 0.0399 40 H4 2.5293 5.2329 0.3338 H 1 noname 0.0399 41 H5 1.9674 3.5439 0.3338 H 1 noname 0.0399 42 H6 2.6364 2.8688 1.8046 H 1 noname 0.0637 43 H7 6.9160 2.4056 2.2745 H 1 noname 0.0630 44 H8 3.3212 1.8696 -1.2533 H 1 noname 0.0243 45 H9 2.6894 2.7448 -2.6686 H 1 noname 0.0243 46 H10 4.3650 2.1445 -2.6686 H 1 noname 0.0243 47 H11 6.6177 1.2010 4.4596 H 1 noname 0.0623 48 H12 4.2953 0.8166 5.3253 H 1 noname 0.0629 49 H13 2.4422 1.7159 6.2707 H 1 noname 0.0645 50 H14 0.1098 1.5352 7.0120 H 1 noname 0.0632 51 H15 -3.1004 3.2116 1.4415 H 1 noname 0.0493 52 H16 -5.2306 0.1480 1.7094 H 1 noname 0.0459 53 H17 -4.7856 0.2891 3.5387 H 1 noname 0.0459 54 H18 -2.8752 -0.4752 6.5228 H 1 noname 0.0492 55 H19 -2.5406 2.9965 7.8727 H 1 noname 0.0459 56 H20 -2.8606 3.4212 6.0613 H 1 noname 0.0459 57 H21 -5.0828 4.3801 1.2488 H 1 noname 0.0582 58 H22 -5.8643 2.9429 0.3064 H 1 noname 0.0582 59 H23 -3.7486 0.8515 -0.1280 H 1 noname 0.0247 60 H24 -4.5414 2.2607 -0.8724 H 1 noname 0.0247 61 H25 -2.7793 2.2607 -0.6209 H 1 noname 0.0247 62 H26 -7.0936 1.2344 2.2473 H 1 noname 0.0580 63 H27 -6.3728 1.7983 3.8986 H 1 noname 0.0580 64 H28 -4.5383 -0.5595 8.1297 H 1 noname 0.0582 65 H29 -3.6506 0.7206 9.1963 H 1 noname 0.0582 66 H30 -1.7658 0.0684 9.1972 H 1 noname 0.0247 67 H31 -1.1239 -0.9876 7.9161 H 1 noname 0.0247 68 H32 -0.7345 0.7493 7.9161 H 1 noname 0.0247 69 H33 -4.8497 3.4265 7.8474 H 1 noname 0.0580 70 H34 -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 10 12 1 12 10 13 2 13 11 13 1 14 12 14 2 15 12 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 16 19 1 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 25 23 1 28 23 26 1 29 27 24 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 27 32 1 35 27 33 1 36 28 34 1 37 29 35 1 38 31 35 1 39 32 36 1 40 34 36 1 41 5 37 1 42 5 38 1 43 6 39 1 44 6 40 1 45 6 41 1 46 7 42 1 47 8 43 1 48 9 44 1 49 9 45 1 50 9 46 1 51 11 47 1 52 13 48 1 53 15 49 1 54 17 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 27 54 1 59 28 55 1 60 28 56 1 61 29 57 1 62 29 58 1 63 30 59 1 64 30 60 1 65 30 61 1 66 31 62 1 67 31 63 1 68 32 64 1 69 32 65 1 70 33 66 1 71 33 67 1 72 33 68 1 73 34 69 1 74 34 70 1 @SUBSTRUCTURE 1 noname 1