@MOLECULE 24773 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 2.3625 6.9264 1.3832 O.2 1 noname -0.2745 2 C1 1.5878 6.8279 2.3592 C.2 1 noname 0.0943 3 N1 2.0343 6.1827 3.5379 N.3 1 noname -0.1385 4 C2 0.2348 7.3824 2.2618 C.2 1 noname 0.0083 5 C3 3.3009 5.7487 3.7474 C.2 1 noname -0.0305 6 C4 -0.1122 8.0142 1.0474 C.2 1 noname 0.0670 7 C5 -0.7348 7.3441 3.3034 C.2 1 noname 0.0012 8 C6 4.4279 6.3176 3.0708 C.2 1 noname -0.0445 9 C7 3.4338 4.6296 4.6314 C.2 1 noname -0.0671 10 N2 -1.3704 8.5618 0.8955 N.2 1 noname -0.2552 11 N3 0.7747 8.1577 0.0523 N.3 1 noname -0.0958 12 C8 -2.0210 7.9137 3.1137 C.2 1 noname -0.0462 13 C9 5.6536 5.6541 3.2315 C.2 1 noname -0.0270 14 C10 4.6880 3.9869 4.8140 C.2 1 noname -0.0559 15 C11 -2.3176 8.5288 1.8736 C.2 1 noname 0.0115 16 C12 1.0846 9.4860 -0.2901 C.3 1 noname 0.0266 17 N4 6.7858 5.9492 2.6057 N.3 1 noname -0.1427 18 C13 5.7697 4.5308 4.0636 C.2 1 noname -0.0618 19 C14 2.0654 9.5516 -1.3721 C.2 1 noname -0.0284 20 C15 7.7915 5.0226 2.9787 C.3 1 noname 0.0093 21 C16 7.1436 4.0495 3.9947 C.3 1 noname 0.0270 22 C17 3.2837 10.2378 -1.0890 C.2 1 noname -0.0181 23 C18 1.7202 8.9505 -2.6238 C.2 1 noname -0.0181 24 C19 7.8123 4.2184 5.3604 C.3 1 noname -0.0545 25 C20 7.2523 2.5654 3.6390 C.3 1 noname -0.0545 26 C21 4.2213 10.3064 -2.1598 C.2 1 noname -0.0006 27 C22 2.6959 9.0421 -3.6525 C.2 1 noname -0.0006 28 N5 3.8720 9.7090 -3.3586 N.2 1 noname -0.2538 29 H1 1.3907 6.0169 4.2985 H 1 noname 0.1374 30 H2 -0.4898 6.8739 4.2558 H 1 noname 0.0632 31 H3 4.3560 7.2172 2.4596 H 1 noname 0.0656 32 H4 2.5644 4.2603 5.1753 H 1 noname 0.0639 33 H5 1.1708 7.3439 -0.3959 H 1 noname 0.1300 34 H6 -2.7681 7.8793 3.9067 H 1 noname 0.0639 35 H7 4.8117 3.1355 5.4834 H 1 noname 0.0626 36 H8 -3.2873 8.9827 1.6694 H 1 noname 0.0839 37 H9 0.1582 9.9133 -0.6737 H 1 noname 0.0482 38 H10 1.5569 9.9138 0.5942 H 1 noname 0.0482 39 H11 6.8666 6.7287 1.9686 H 1 noname 0.1281 40 H12 8.0396 4.4699 2.0726 H 1 noname 0.0441 41 H13 8.5589 5.6039 3.4899 H 1 noname 0.0441 42 H14 3.4857 10.6823 -0.1145 H 1 noname 0.0642 43 H15 0.7655 8.4498 -2.7849 H 1 noname 0.0642 44 H16 8.0210 3.2372 5.7866 H 1 noname 0.0240 45 H17 8.7455 4.7692 5.2424 H 1 noname 0.0240 46 H18 7.1468 4.7692 6.0252 H 1 noname 0.0240 47 H19 7.2955 1.9747 4.5541 H 1 noname 0.0240 48 H20 6.3817 2.2671 3.0548 H 1 noname 0.0240 49 H21 8.1569 2.3971 3.0548 H 1 noname 0.0240 50 H22 5.1856 10.8053 -2.0639 H 1 noname 0.0839 51 H23 2.5459 8.6114 -4.6425 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 2 12 8 13 1 13 9 14 2 14 10 15 2 15 11 16 1 16 12 15 1 17 13 17 1 18 13 18 2 19 14 18 1 20 16 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 19 23 1 25 20 21 1 26 21 24 1 27 21 25 1 28 22 26 1 29 23 27 2 30 26 28 2 31 27 28 1 32 3 29 1 33 7 30 1 34 8 31 1 35 9 32 1 36 11 33 1 37 12 34 1 38 14 35 1 39 15 36 1 40 16 37 1 41 16 38 1 42 17 39 1 43 20 40 1 44 20 41 1 45 22 42 1 46 23 43 1 47 24 44 1 48 24 45 1 49 24 46 1 50 25 47 1 51 25 48 1 52 25 49 1 53 26 50 1 54 27 51 1 @SUBSTRUCTURE 1 noname 1