@MOLECULE 50396294 51 55 1 SMALL USER_CHARGES @ATOM 1 O1 7.7978 -2.6244 -0.4709 O.2 1 noname -0.2760 2 C1 6.5524 -2.7304 -0.4583 C.2 1 noname 0.1334 3 N1 5.8055 -1.7870 0.1313 N.3 1 noname -0.1117 4 C2 5.9115 -3.8823 -1.0861 C.3 1 noname 0.0099 5 C3 4.4704 -1.9007 0.1448 C.2 1 noname 0.0550 6 N2 3.8904 -3.1433 0.1485 N.2 1 noname -0.2187 7 C4 3.6589 -0.7313 0.1553 C.2 1 noname 0.0251 8 C5 2.5401 -3.3811 0.1372 C.2 1 noname 0.0665 9 C6 2.2508 -0.9567 0.1866 C.2 1 noname 0.0454 10 N3 1.7586 -2.2496 0.1480 N.2 1 noname -0.2277 11 C7 1.9770 -4.7280 0.1155 C.3 1 noname 0.0678 12 C8 1.3014 0.1349 0.2529 C.2 1 noname -0.1030 13 N4 -0.0523 0.0727 0.1930 N.3 1 noname -0.1138 14 C9 1.5350 1.5261 0.3362 C.2 1 noname 0.0614 15 C10 -0.5605 1.3474 0.2100 C.2 1 noname 0.0251 16 C11 -0.8947 -1.0035 0.0898 C.2 1 noname -0.0440 17 N5 0.4019 2.2428 0.3140 N.2 1 noname -0.1939 18 N6 2.6761 2.2357 0.2479 N.3 1 noname 0.0453 19 C12 -1.9230 1.7197 0.1735 C.2 1 noname 0.0193 20 C13 -2.2943 -0.7393 0.0111 C.2 1 noname -0.0043 21 C14 3.1440 2.6321 -0.9719 C.2 1 noname 0.0440 22 C15 -2.7813 0.6028 0.0958 C.2 1 noname 0.0324 23 C16 -3.2403 -1.7361 -0.3513 C.2 1 noname 0.0958 24 N7 4.2624 3.3495 -1.1102 N.2 1 noname -0.3405 25 C17 2.6524 2.3942 -2.2549 C.2 1 noname 0.0212 26 O2 -4.5785 -1.5936 -0.2495 O.3 1 noname -0.3296 27 C18 -3.0110 -2.9268 -1.0448 C.2 1 noname 0.0602 28 N8 4.4755 3.6032 -2.3647 N.3 1 noname -0.0510 29 C19 3.5218 3.0417 -3.1246 C.2 1 noname -0.0687 30 C20 -5.1577 -2.6311 -0.8834 C.2 1 noname 0.0871 31 N9 -4.2054 -3.4364 -1.3651 N.2 1 noname -0.1929 32 C21 5.5561 4.3617 -2.8600 C.3 1 noname -0.0428 33 H1 6.2489 -0.9902 0.5656 H 1 noname 0.1386 34 H2 5.5371 -4.5551 -0.3145 H 1 noname 0.0324 35 H3 5.0817 -3.5432 -1.7062 H 1 noname 0.0324 36 H4 6.6371 -4.4086 -1.7062 H 1 noname 0.0324 37 H5 4.0875 0.2708 0.1403 H 1 noname 0.0679 38 H6 1.8310 -5.0772 1.1376 H 1 noname 0.0312 39 H7 1.0187 -4.7128 -0.4037 H 1 noname 0.0312 40 H8 2.6609 -5.3994 -0.4037 H 1 noname 0.0312 41 H9 -0.4762 -2.0098 0.0714 H 1 noname 0.0803 42 H10 3.1786 2.4693 1.0924 H 1 noname 0.1373 43 H11 -2.2724 2.7517 0.2020 H 1 noname 0.0659 44 H12 -3.8563 0.7829 0.1013 H 1 noname 0.0631 45 H13 1.7669 1.8182 -2.5239 H 1 noname 0.0670 46 H14 -2.0541 -3.3845 -1.2956 H 1 noname 0.0868 47 H15 3.4656 3.0990 -4.2117 H 1 noname 0.0809 48 H16 -6.2302 -2.7938 -0.9900 H 1 noname 0.1124 49 H17 6.1300 4.7645 -2.0254 H 1 noname 0.0453 50 H18 6.1981 3.7250 -3.4687 H 1 noname 0.0453 51 H19 5.1755 5.1819 -3.4687 H 1 noname 0.0453 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 8 11 1 11 9 12 1 12 9 10 1 13 12 13 1 14 12 14 2 15 13 15 1 16 13 16 1 17 14 17 1 18 14 18 1 19 15 19 1 20 15 17 2 21 16 20 2 22 18 21 1 23 19 22 2 24 20 23 1 25 20 22 1 26 21 24 2 27 21 25 1 28 23 26 1 29 23 27 2 30 24 28 1 31 25 29 2 32 26 30 1 33 27 31 1 34 28 32 1 35 28 29 1 36 30 31 2 37 3 33 1 38 4 34 1 39 4 35 1 40 4 36 1 41 7 37 1 42 11 38 1 43 11 39 1 44 11 40 1 45 16 41 1 46 18 42 1 47 19 43 1 48 22 44 1 49 25 45 1 50 27 46 1 51 29 47 1 52 30 48 1 53 32 49 1 54 32 50 1 55 32 51 1 @SUBSTRUCTURE 1 noname 1