@MOLECULE 50362912 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0376 1.7288 -0.6244 O.2 1 noname -0.2499 2 C1 -0.8048 1.9456 -1.8332 C.2 1 noname 0.1387 3 N1 0.0340 1.2216 -2.6019 N.3 1 noname -0.0778 4 N2 -1.3562 2.9400 -2.5631 N.3 1 noname -0.0858 5 C2 0.0526 1.7848 -3.8257 C.2 1 noname 0.0947 6 C3 0.6413 -0.0052 -2.2041 C.3 1 noname 0.0167 7 C4 -0.8364 2.8521 -3.7948 C.2 1 noname 0.0832 8 N3 0.6505 1.4917 -5.0181 N.2 1 noname -0.2017 9 C5 -0.2763 -1.2095 -2.6041 C.3 1 noname -0.0252 10 N4 -1.0663 3.6009 -4.9098 N.2 1 noname -0.2045 11 C6 0.4374 2.2066 -6.1852 C.2 1 noname 0.0498 12 C7 0.2437 -2.5467 -1.9894 C.3 1 noname -0.0363 13 C8 -0.5836 -1.2335 -4.1385 C.3 1 noname -0.0363 14 C9 -0.4571 3.3232 -6.0977 C.2 1 noname 0.0363 15 C10 1.1105 1.8350 -7.3983 C.2 1 noname -0.0409 16 C11 0.0982 -3.8031 -2.9072 C.3 1 noname -0.0018 17 C12 0.3613 -2.1595 -4.9385 C.3 1 noname -0.0018 18 C13 2.4077 1.2005 -7.3219 C.2 1 noname -0.0207 19 C14 0.5364 2.0923 -8.7092 C.2 1 noname -0.0207 20 N5 0.3763 -3.5359 -4.3598 N.3 1 noname -0.3062 21 C15 3.1294 0.8552 -8.5091 C.2 1 noname -0.0231 22 C16 1.2436 1.7512 -9.8973 C.2 1 noname -0.0231 23 C17 1.6088 -4.2167 -4.7533 C.3 1 noname -0.0133 24 C18 2.5338 1.1423 -9.7763 C.2 1 noname 0.0104 25 O2 3.2126 0.8279 -10.9001 O.3 1 noname -0.2848 26 H1 -2.0310 3.6218 -2.2469 H 1 noname 0.1401 27 H2 1.5603 -0.0673 -2.7869 H 1 noname 0.0443 28 H3 0.6879 0.0426 -1.1162 H 1 noname 0.0443 29 H4 -1.2588 -1.0730 -2.1523 H 1 noname 0.0317 30 H5 1.3161 -2.4071 -1.8528 H 1 noname 0.0283 31 H6 -0.3950 -2.7389 -1.1273 H 1 noname 0.0283 32 H7 -1.5785 -1.6665 -4.2421 H 1 noname 0.0283 33 H8 -0.3872 -0.2253 -4.5033 H 1 noname 0.0283 34 H9 -0.6772 3.9705 -6.9466 H 1 noname 0.0863 35 H10 0.8711 -4.5058 -2.5960 H 1 noname 0.0430 36 H11 -0.9512 -4.0951 -2.8693 H 1 noname 0.0430 37 H12 -0.0613 -2.2618 -5.9380 H 1 noname 0.0430 38 H13 1.3723 -1.7724 -4.8112 H 1 noname 0.0430 39 H14 2.8499 0.9782 -6.3507 H 1 noname 0.0630 40 H15 -0.4476 2.5518 -8.8034 H 1 noname 0.0630 41 H16 4.1105 0.3841 -8.4495 H 1 noname 0.0650 42 H17 0.8077 1.9513 -10.8762 H 1 noname 0.0650 43 H18 2.1572 -4.5196 -3.8614 H 1 noname 0.0394 44 H19 1.3637 -5.0980 -5.3460 H 1 noname 0.0394 45 H20 2.2243 -3.5400 -5.3460 H 1 noname 0.0394 46 H21 3.2645 -0.1269 -10.9861 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 7 2 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 12 16 1 18 13 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 20 1 23 18 21 1 24 19 22 2 25 20 23 1 26 21 24 2 27 22 24 1 28 24 25 1 29 4 26 1 30 6 27 1 31 6 28 1 32 9 29 1 33 12 30 1 34 12 31 1 35 13 32 1 36 13 33 1 37 14 34 1 38 16 35 1 39 16 36 1 40 17 37 1 41 17 38 1 42 18 39 1 43 19 40 1 44 21 41 1 45 22 42 1 46 23 43 1 47 23 44 1 48 23 45 1 49 25 46 1 @SUBSTRUCTURE 1 noname 1