@MOLECULE 50327901 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 3.2023 0.8564 -0.1460 O.2 1 noname -0.2614 2 C1 1.9588 0.9813 -0.1197 C.2 1 noname 0.1366 3 N1 1.1565 -0.0993 -0.2044 N.3 1 noname -0.0857 4 C2 1.3545 2.2788 0.0014 C.2 1 noname 0.0956 5 C3 -0.1867 0.0146 -0.1779 C.2 1 noname 0.0839 6 C4 1.7363 -1.3791 -0.3237 C.3 1 noname 0.0184 7 N2 -0.0146 2.3611 0.0255 N.2 1 noname -0.1858 8 C5 2.1334 3.4781 0.0968 C.2 1 noname 0.0241 9 N3 -0.9251 -1.1207 -0.2682 N.2 1 noname -0.2177 10 C6 -0.8169 1.2828 -0.0590 C.2 1 noname 0.0329 11 C7 1.9637 -1.9678 1.0701 C.3 1 noname -0.0489 12 C8 3.0757 -1.2661 -1.0544 C.3 1 noname -0.0489 13 C9 1.5318 4.7654 0.2170 C.2 1 noname 0.0561 14 C10 3.5690 3.4976 0.0808 C.2 1 noname 0.0561 15 C11 -2.2790 -1.0664 -0.2467 C.2 1 noname 0.0864 16 C12 -2.2127 1.3362 -0.0371 C.2 1 noname 0.0561 17 N4 2.2880 5.9005 0.3071 N.2 1 noname -0.1825 18 N5 4.2993 4.6438 0.1722 N.2 1 noname -0.1825 19 N6 -2.8901 0.1526 -0.1324 N.2 1 noname -0.2407 20 N7 -3.0072 -2.1877 -0.3359 N.3 1 noname -0.0799 21 C13 -2.9208 2.6073 0.0829 C.3 1 noname 0.0478 22 C14 3.6617 5.8531 0.2860 C.2 1 noname 0.1336 23 O2 4.3805 6.9922 0.3769 O.3 1 noname -0.2080 24 C15 4.6161 7.5084 -0.9249 C.3 1 noname 0.0456 25 H1 1.0162 -1.9656 -0.8943 H 1 noname 0.0471 26 H2 1.9540 -3.0562 1.0108 H 1 noname 0.0246 27 H3 2.9279 -1.6334 1.4529 H 1 noname 0.0246 28 H4 1.1712 -1.6334 1.7395 H 1 noname 0.0246 29 H5 3.8829 -1.1980 -0.3250 H 1 noname 0.0246 30 H6 3.2241 -2.1467 -1.6793 H 1 noname 0.0246 31 H7 3.0745 -0.3731 -1.6793 H 1 noname 0.0246 32 H8 0.4489 4.8867 0.2410 H 1 noname 0.0848 33 H9 4.1455 2.5767 -0.0069 H 1 noname 0.0848 34 H10 -4.0152 -2.1339 -0.3696 H 1 noname 0.1273 35 H11 -2.5480 -3.0867 -0.3696 H 1 noname 0.1273 36 H12 -3.0559 2.8498 1.1370 H 1 noname 0.0296 37 H13 -2.3401 3.3936 -0.3993 H 1 noname 0.0296 38 H14 -3.8950 2.5274 -0.3993 H 1 noname 0.0296 39 H15 4.7429 6.6831 -1.6255 H 1 noname 0.0536 40 H16 3.7674 8.1191 -1.2326 H 1 noname 0.0536 41 H17 5.5189 8.1191 -0.9156 H 1 noname 0.0536 @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 5 9 2 9 5 10 1 10 6 11 1 11 6 12 1 12 7 10 1 13 8 13 2 14 8 14 1 15 9 15 1 16 10 16 2 17 13 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 21 1 22 16 19 1 23 17 22 2 24 18 22 1 25 22 23 1 26 23 24 1 27 6 25 1 28 11 26 1 29 11 27 1 30 11 28 1 31 12 29 1 32 12 30 1 33 12 31 1 34 13 32 1 35 14 33 1 36 20 34 1 37 20 35 1 38 21 36 1 39 21 37 1 40 21 38 1 41 24 39 1 42 24 40 1 43 24 41 1 @SUBSTRUCTURE 1 noname 1