@MOLECULE 50380313 58 61 1 SMALL USER_CHARGES @ATOM 1 O1 2.3470 -2.4421 -1.9670 O.2 1 noname -0.2728 2 C1 2.3389 -1.2005 -2.1114 C.2 1 noname 0.1091 3 N1 2.0767 -0.4130 -1.0161 N.3 1 noname -0.0988 4 C2 2.6029 -0.6610 -3.4088 C.2 1 noname 0.0489 5 C3 2.0289 0.9503 -1.1781 C.2 1 noname 0.0542 6 C4 1.9822 -1.0125 0.2924 C.3 1 noname 0.0241 7 C5 2.9051 -1.5128 -4.5455 C.2 1 noname -0.0163 8 C6 2.5654 0.7607 -3.5289 C.2 1 noname 0.0143 9 N2 1.7660 1.7668 -0.1195 N.2 1 noname -0.2263 10 C7 2.2698 1.5743 -2.4399 C.2 1 noname -0.0026 11 C8 1.0044 -2.2341 0.4948 C.3 1 noname -0.0341 12 C9 3.4178 -1.0880 0.9063 C.3 1 noname -0.0341 13 C10 3.1817 -0.9700 -5.8484 C.2 1 noname 0.0274 14 C11 2.9483 -2.9528 -4.4595 C.2 1 noname -0.0084 15 C12 1.7092 3.1108 -0.2282 C.2 1 noname 0.0829 16 C13 2.2119 2.9686 -2.5855 C.2 1 noname 0.0257 17 C14 1.5678 -3.3355 1.4409 C.3 1 noname -0.0252 18 C15 4.0165 -2.5095 0.7587 C.3 1 noname -0.0252 19 N3 3.4559 -1.8026 -6.8931 N.2 1 noname -0.2207 20 C16 3.2291 -3.8348 -5.5239 C.2 1 noname 0.0102 21 N4 1.9267 3.6734 -1.4528 N.2 1 noname -0.2493 22 N5 1.4455 3.8748 0.8405 N.3 1 noname -0.0801 23 C17 2.4425 3.6244 -3.8694 C.3 1 noname 0.0386 24 C18 3.0906 -3.6609 1.2654 C.3 1 noname 0.0578 25 C19 3.4830 -3.1734 -6.7589 C.2 1 noname 0.0666 26 O2 3.6051 -4.1074 2.5122 O.3 1 noname -0.3757 27 O3 3.7626 -3.9227 -7.8465 O.3 1 noname -0.2437 28 C20 2.9058 -5.2731 2.9227 C.3 1 noname 0.0702 29 C21 2.5565 -4.2403 -8.5253 C.3 1 noname 0.0440 30 C22 3.4599 -5.7540 4.2653 C.3 1 noname 0.0666 31 O4 2.7606 -6.9197 4.6758 O.3 1 noname -0.3938 32 H1 1.3899 -0.2648 0.8199 H 1 noname 0.0477 33 H2 2.7695 1.2417 -4.4855 H 1 noname 0.0639 34 H3 0.1236 -1.8365 0.9989 H 1 noname 0.0284 35 H4 0.9060 -2.7081 -0.4818 H 1 noname 0.0284 36 H5 4.0466 -0.4286 0.3082 H 1 noname 0.0284 37 H6 3.3076 -0.9131 1.9765 H 1 noname 0.0284 38 H7 3.1837 0.1013 -6.0496 H 1 noname 0.0846 39 H8 2.7492 -3.4205 -3.4953 H 1 noname 0.0631 40 H9 1.4689 -2.9294 2.4476 H 1 noname 0.0293 41 H10 1.0395 -4.2488 1.1673 H 1 noname 0.0293 42 H11 4.1289 -2.6686 -0.3138 H 1 noname 0.0293 43 H12 4.8927 -2.5256 1.4069 H 1 noname 0.0293 44 H13 3.2480 -4.9180 -5.4042 H 1 noname 0.0667 45 H14 2.1954 4.1628 1.4528 H 1 noname 0.1273 46 H15 0.4969 4.1628 1.0338 H 1 noname 0.1273 47 H16 2.5814 2.8695 -4.6432 H 1 noname 0.0296 48 H17 1.5831 4.2467 -4.1190 H 1 noname 0.0296 49 H18 3.3350 4.2467 -3.8044 H 1 noname 0.0296 50 H19 3.1557 -4.4742 0.5426 H 1 noname 0.0602 51 H20 1.8750 -4.9545 3.0774 H 1 noname 0.0590 52 H21 3.1357 -6.0295 2.1722 H 1 noname 0.0590 53 H22 1.7728 -4.4466 -7.7964 H 1 noname 0.0535 54 H23 2.2588 -3.3983 -9.1503 H 1 noname 0.0535 55 H24 2.7120 -5.1196 -9.1503 H 1 noname 0.0535 56 H25 4.4907 -6.0726 4.1106 H 1 noname 0.0587 57 H26 3.2301 -4.9976 5.0158 H 1 noname 0.0587 58 H27 2.7376 -6.9580 5.6348 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 2 8 5 9 2 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 2 13 7 14 1 14 8 10 1 15 9 15 1 16 10 16 2 17 11 17 1 18 12 18 1 19 13 19 1 20 14 20 2 21 15 21 2 22 15 22 1 23 16 23 1 24 16 21 1 25 24 17 1 26 18 24 1 27 19 25 2 28 20 25 1 29 24 26 1 30 25 27 1 31 26 28 1 32 27 29 1 33 28 30 1 34 30 31 1 35 6 32 1 36 8 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 13 38 1 42 14 39 1 43 17 40 1 44 17 41 1 45 18 42 1 46 18 43 1 47 20 44 1 48 22 45 1 49 22 46 1 50 23 47 1 51 23 48 1 52 23 49 1 53 24 50 1 54 28 51 1 55 28 52 1 56 29 53 1 57 29 54 1 58 29 55 1 59 30 56 1 60 30 57 1 61 31 58 1 @SUBSTRUCTURE 1 noname 1