@MOLECULE 111634 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 5.1941 -5.0494 6.2273 O.2 1 noname -0.2978 2 C1 4.7606 -4.4867 5.1987 C.2 1 noname 0.0365 3 N1 3.5082 -4.0110 5.1725 N.3 1 noname -0.0792 4 C2 5.6189 -4.3477 4.0259 C.3 1 noname 0.0095 5 C3 3.0192 -3.3763 4.0123 C.3 1 noname 0.0164 6 C4 1.7722 -4.1553 3.4779 C.3 1 noname -0.0240 7 C5 2.9018 -1.8386 4.2697 C.3 1 noname -0.0240 8 C6 0.6331 -3.2796 2.8452 C.3 1 noname 0.0060 9 C7 1.4610 -1.2754 4.1096 C.3 1 noname 0.0060 10 N2 0.8192 -1.8434 2.9474 N.3 1 noname -0.0899 11 C8 0.5601 -0.9848 1.9155 C.2 1 noname 0.0563 12 N3 1.6468 -0.5972 1.1708 N.2 1 noname -0.2405 13 C9 -0.7295 -0.4209 1.6722 C.2 1 noname 0.0226 14 C10 1.5747 0.3595 0.2046 C.2 1 noname 0.0409 15 C11 -1.7933 -0.7790 2.3358 C.1 1 noname -0.0112 16 C12 -0.7846 0.5770 0.6673 C.2 1 noname 0.0318 17 N4 0.3521 0.9253 -0.0097 N.2 1 noname -0.2612 18 C13 -2.7531 -1.1231 2.9465 C.1 1 noname -0.0264 19 C14 -2.0516 1.2318 0.3553 C.3 1 noname 0.0469 20 C15 -3.7824 -1.4953 3.6044 C.2 1 noname -0.0258 21 C16 -2.2150 2.4724 1.2358 C.3 1 noname -0.0597 22 C17 -3.6840 -2.5899 4.5108 C.2 1 noname 0.0130 23 C18 -5.0245 -0.8074 3.4237 C.2 1 noname -0.0243 24 N5 -4.8225 -2.9517 5.1961 N.2 1 noname -0.2633 25 C19 -6.1894 -1.2053 4.1487 C.2 1 noname -0.0315 26 C20 -6.0419 -2.3048 5.0430 C.2 1 noname 0.0173 27 N6 -7.1005 -2.7228 5.7503 N.3 1 noname -0.1209 28 H1 2.9479 -4.1278 6.0047 H 1 noname 0.1312 29 H2 5.8903 -5.3361 3.6550 H 1 noname 0.0324 30 H3 5.0854 -3.8016 3.2479 H 1 noname 0.0324 31 H4 6.5218 -3.8016 4.2991 H 1 noname 0.0324 32 H5 3.7828 -3.4843 3.2420 H 1 noname 0.0470 33 H6 2.1477 -4.7752 2.6638 H 1 noname 0.0296 34 H7 1.3259 -4.6212 4.3565 H 1 noname 0.0296 35 H8 3.1608 -1.6912 5.3181 H 1 noname 0.0296 36 H9 3.4936 -1.3597 3.4895 H 1 noname 0.0296 37 H10 0.6441 -3.4694 1.7719 H 1 noname 0.0435 38 H11 -0.2718 -3.4681 3.4228 H 1 noname 0.0435 39 H12 0.8715 -1.6207 4.9589 H 1 noname 0.0435 40 H13 1.5410 -0.2089 3.8992 H 1 noname 0.0435 41 H14 2.4523 0.6578 -0.3689 H 1 noname 0.1062 42 H15 -1.9680 1.5699 -0.6776 H 1 noname 0.0329 43 H16 -2.8318 0.5241 0.6356 H 1 noname 0.0329 44 H17 -2.1766 2.1806 2.2853 H 1 noname 0.0234 45 H18 -1.4100 3.1763 1.0246 H 1 noname 0.0234 46 H19 -3.1747 2.9440 1.0246 H 1 noname 0.0234 47 H20 -2.7571 -3.1391 4.6764 H 1 noname 0.0853 48 H21 -5.0840 0.0284 2.7266 H 1 noname 0.0637 49 H22 -7.1445 -0.6947 4.0255 H 1 noname 0.0656 50 H23 -7.8207 -2.0668 6.0168 H 1 noname 0.1257 51 H24 -7.1782 -3.6939 6.0168 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 3 19 16 19 1 20 16 17 1 21 18 20 1 22 19 21 1 23 20 22 2 24 20 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 25 26 1 29 26 27 1 30 3 28 1 31 4 29 1 32 4 30 1 33 4 31 1 34 5 32 1 35 6 33 1 36 6 34 1 37 7 35 1 38 7 36 1 39 8 37 1 40 8 38 1 41 9 39 1 42 9 40 1 43 14 41 1 44 19 42 1 45 19 43 1 46 21 44 1 47 21 45 1 48 21 46 1 49 22 47 1 50 23 48 1 51 25 49 1 52 27 50 1 53 27 51 1 @SUBSTRUCTURE 1 noname 1