@MOLECULE 115984 50 52 1 SMALL USER_CHARGES @ATOM 1 O1 1.4221 4.8602 0.1108 O.2 1 noname -0.2825 2 C1 2.0703 3.7849 0.0785 C.2 1 noname 0.0493 3 N1 3.3967 4.0528 0.0959 N.3 1 noname 0.0170 4 C2 1.3962 2.5195 0.0314 C.2 1 noname -0.0070 5 O2 4.4332 3.2934 0.0767 O.3 1 noname -0.3130 6 C3 3.6994 5.4290 0.1443 C.3 1 noname 0.0211 7 C4 2.0674 1.2275 -0.0080 C.2 1 noname -0.0028 8 C5 -0.0473 2.5295 0.0227 C.2 1 noname -0.0069 9 C6 1.3274 0.0576 -0.0522 C.2 1 noname -0.0230 10 C7 3.4766 0.7800 -0.0144 C.3 1 noname 0.0093 11 C8 -0.7611 1.3016 -0.0233 C.2 1 noname -0.0264 12 C9 -0.0787 0.0376 -0.0619 C.2 1 noname -0.0111 13 C10 -0.7198 -1.2619 -0.1103 C.2 1 noname 0.0475 14 N2 -2.1000 -1.2488 -0.1180 N.2 1 noname -0.2230 15 C11 -0.0711 -2.5605 -0.1511 C.2 1 noname 0.0399 16 C12 -2.8826 -2.3464 -0.1598 C.2 1 noname 0.0453 17 C13 1.2336 -2.7235 -0.1487 C.1 1 noname -0.0102 18 C14 -0.9112 -3.7038 -0.1939 C.2 1 noname 0.0368 19 N3 -2.2646 -3.5474 -0.1966 N.2 1 noname -0.2317 20 C15 2.4264 -2.7993 -0.1398 C.1 1 noname -0.0269 21 C16 -0.4381 -5.1097 -0.2375 C.3 1 noname 0.0467 22 C17 3.7124 -2.8018 -0.1221 C.2 1 noname -0.0258 23 C18 -0.2842 -5.6405 1.1892 C.3 1 noname -0.0597 24 C19 4.3807 -2.8426 1.1310 C.2 1 noname 0.0129 25 C20 4.4261 -2.7626 -1.3525 C.2 1 noname -0.0243 26 N4 5.7477 -2.8811 1.0844 N.2 1 noname -0.2633 27 C21 5.8410 -2.8015 -1.3704 C.2 1 noname -0.0315 28 C22 6.4616 -2.8807 -0.0925 C.2 1 noname 0.0173 29 N5 7.7967 -2.9700 -0.0323 N.3 1 noname -0.1209 30 H1 4.7022 3.0964 0.9770 H 1 noname 0.2383 31 H2 3.7699 5.7492 1.1839 H 1 noname 0.0424 32 H3 4.6505 5.6097 -0.3567 H 1 noname 0.0424 33 H4 2.9121 5.9921 -0.3567 H 1 noname 0.0424 34 H5 -0.6006 3.4682 0.0510 H 1 noname 0.0631 35 H6 1.8736 -0.8853 -0.0805 H 1 noname 0.0632 36 H7 3.8271 0.6687 1.0117 H 1 noname 0.0280 37 H8 3.5514 -0.1775 -0.5298 H 1 noname 0.0280 38 H9 4.0901 1.5190 -0.5298 H 1 noname 0.0280 39 H10 -1.8507 1.3299 -0.0292 H 1 noname 0.0629 40 H11 -3.9696 -2.2662 -0.1637 H 1 noname 0.1061 41 H12 -1.2329 -5.6843 -0.7132 H 1 noname 0.0329 42 H13 0.5565 -5.0832 -0.6826 H 1 noname 0.0329 43 H14 -0.2859 -6.7304 1.1735 H 1 noname 0.0234 44 H15 0.6563 -5.2846 1.6098 H 1 noname 0.0234 45 H16 -1.1134 -5.2846 1.8007 H 1 noname 0.0234 46 H17 3.8645 -2.8442 2.0910 H 1 noname 0.0853 47 H18 3.8813 -2.7019 -2.2947 H 1 noname 0.0637 48 H19 6.4104 -2.7725 -2.2994 H 1 noname 0.0656 49 H20 8.2418 -3.8763 -0.0096 H 1 noname 0.1257 50 H21 8.3584 -2.1308 -0.0096 H 1 noname 0.1257 @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 7 9 1 9 7 10 1 10 8 11 2 11 9 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 1 18 15 18 2 19 16 19 2 20 17 20 3 21 18 21 1 22 18 19 1 23 20 22 1 24 21 23 1 25 22 24 2 26 22 25 1 27 24 26 1 28 25 27 2 29 26 28 2 30 27 28 1 31 28 29 1 32 5 30 1 33 6 31 1 34 6 32 1 35 6 33 1 36 8 34 1 37 9 35 1 38 10 36 1 39 10 37 1 40 10 38 1 41 11 39 1 42 16 40 1 43 21 41 1 44 21 42 1 45 23 43 1 46 23 44 1 47 23 45 1 48 24 46 1 49 25 47 1 50 27 48 1 51 29 49 1 52 29 50 1 @SUBSTRUCTURE 1 noname 1