@MOLECULE 50343771 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 7.1991 -1.2535 12.0711 O.2 1 noname -0.2945 2 C1 6.6481 -0.9072 11.0039 C.2 1 noname 0.0387 3 N1 6.1260 -1.8323 10.1047 N.3 1 noname 0.0142 4 C2 6.5126 0.4672 10.6261 C.2 1 noname 0.0294 5 C3 5.5011 -1.5353 8.9029 C.2 1 noname -0.1185 6 C4 5.8857 0.8516 9.4126 C.2 1 noname -0.0168 7 N2 5.0229 -2.5559 8.0947 N.3 1 noname -0.0307 8 C5 5.3753 -0.1347 8.5412 C.2 1 noname -0.0382 9 C6 4.4049 -2.3122 6.8950 C.2 1 noname -0.0121 10 C7 5.2608 -2.0882 5.7726 C.2 1 noname -0.0464 11 C8 3.0180 -1.9753 6.9475 C.2 1 noname -0.0464 12 C9 4.7184 -1.3948 4.6701 C.2 1 noname -0.0201 13 C10 2.4887 -1.2837 5.8419 C.2 1 noname -0.0201 14 C11 3.3264 -1.0333 4.6903 C.2 1 noname -0.0432 15 C12 2.7436 -0.4865 3.5076 C.2 1 noname 0.0738 16 N3 1.4226 -0.1754 3.5204 N.2 1 noname -0.2296 17 N4 3.4214 -0.2736 2.3380 N.2 1 noname -0.2423 18 C13 0.7194 0.3186 2.4737 C.2 1 noname 0.0583 19 C14 2.7931 0.2669 1.2579 C.2 1 noname 0.0439 20 N5 -0.6244 0.4114 2.6468 N.3 1 noname -0.0871 21 C15 1.4457 0.5830 1.2937 C.2 1 noname 0.0145 22 C16 3.3198 0.5751 -0.0627 C.3 1 noname 0.1055 23 C17 -1.2340 1.6752 3.0176 C.3 1 noname 0.0365 24 C18 -1.3366 -0.8494 2.6308 C.3 1 noname 0.0284 25 C19 1.0392 1.0960 -0.0052 C.3 1 noname 0.0780 26 O2 2.2804 1.3512 -0.6931 O.3 1 noname -0.3642 27 C20 4.5807 1.4303 0.0779 C.3 1 noname -0.0303 28 C21 3.6660 -0.7317 -0.7792 C.3 1 noname -0.0303 29 C22 -2.3239 1.4852 4.1184 C.3 1 noname 0.0625 30 C23 -1.8875 2.3753 1.8120 C.3 1 noname -0.0469 31 C24 -1.9673 -1.0341 4.0397 C.3 1 noname 0.0599 32 O3 -2.3485 0.1758 4.7651 O.3 1 noname -0.3783 33 H1 6.2083 -2.8094 10.3466 H 1 noname 0.1384 34 H2 6.8991 1.2461 11.2834 H 1 noname 0.0674 35 H3 5.7962 1.9056 9.1497 H 1 noname 0.0625 36 H4 5.1290 -3.5154 8.3918 H 1 noname 0.1351 37 H5 4.8965 0.1771 7.6129 H 1 noname 0.0650 38 H6 6.2940 -2.4350 5.7578 H 1 noname 0.0639 39 H7 2.3881 -2.2358 7.7981 H 1 noname 0.0639 40 H8 5.3585 -1.1447 3.8241 H 1 noname 0.0630 41 H9 1.4519 -0.9492 5.8767 H 1 noname 0.0630 42 H10 -0.3770 2.2449 3.3770 H 1 noname 0.0492 43 H11 -2.1417 -0.7331 1.9053 H 1 noname 0.0459 44 H12 -0.5812 -1.6220 2.4874 H 1 noname 0.0459 45 H13 0.5236 0.2961 -0.5367 H 1 noname 0.0620 46 H14 0.5435 2.0540 0.1514 H 1 noname 0.0620 47 H15 4.8019 1.5804 1.1346 H 1 noname 0.0264 48 H16 5.4188 0.9234 -0.4003 H 1 noname 0.0264 49 H17 4.4196 2.3965 -0.4003 H 1 noname 0.0264 50 H18 3.8714 -1.5072 -0.0413 H 1 noname 0.0264 51 H19 2.8263 -1.0373 -1.4034 H 1 noname 0.0264 52 H20 4.5469 -0.5815 -1.4034 H 1 noname 0.0264 53 H21 -2.0786 2.1754 4.9256 H 1 noname 0.0582 54 H22 -3.2902 1.5526 3.6184 H 1 noname 0.0582 55 H23 -2.2644 1.6252 1.1167 H 1 noname 0.0247 56 H24 -2.7128 2.9981 2.1570 H 1 noname 0.0247 57 H25 -1.1480 2.9981 1.3087 H 1 noname 0.0247 58 H26 -2.9128 -1.5545 3.8871 H 1 noname 0.0580 59 H27 -1.1947 -1.4801 4.6660 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 7 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 13 14 1 16 14 15 1 17 15 16 2 18 15 17 1 19 16 18 1 20 17 19 2 21 18 20 1 22 18 21 2 23 19 22 1 24 19 21 1 25 23 20 1 26 20 24 1 27 21 25 1 28 22 26 1 29 22 27 1 30 22 28 1 31 23 29 1 32 23 30 1 33 24 31 1 34 25 26 1 35 29 32 1 36 31 32 1 37 3 33 1 38 4 34 1 39 6 35 1 40 7 36 1 41 8 37 1 42 10 38 1 43 11 39 1 44 12 40 1 45 13 41 1 46 23 42 1 47 24 43 1 48 24 44 1 49 25 45 1 50 25 46 1 51 27 47 1 52 27 48 1 53 27 49 1 54 28 50 1 55 28 51 1 56 28 52 1 57 29 53 1 58 29 54 1 59 30 55 1 60 30 56 1 61 30 57 1 62 31 58 1 63 31 59 1 @SUBSTRUCTURE 1 noname 1