@MOLECULE 50362944 47 51 1 SMALL USER_CHARGES @ATOM 1 O1 0.2305 2.2950 -1.3528 O.2 1 noname -0.2499 2 C1 0.6068 1.2550 -0.7702 C.2 1 noname 0.1387 3 N1 0.9192 0.0946 -1.3762 N.3 1 noname -0.0778 4 N2 0.7631 1.1220 0.5675 N.3 1 noname -0.0857 5 C2 1.2684 -0.7955 -0.4183 C.2 1 noname 0.0949 6 C3 0.7698 -0.1573 -2.7660 C.3 1 noname 0.0166 7 C4 1.1824 -0.1278 0.7964 C.2 1 noname 0.0847 8 N3 1.6051 -2.1179 -0.3974 N.2 1 noname -0.2003 9 C5 -0.6309 -0.7217 -3.0628 C.3 1 noname -0.0276 10 N4 1.4974 -0.7530 1.9603 N.2 1 noname -0.2043 11 C6 1.9098 -2.8018 0.7573 C.2 1 noname 0.0500 12 C7 -0.9118 -0.8116 -4.5965 C.3 1 noname -0.0492 13 C8 -0.8898 -2.0189 -2.2236 C.3 1 noname -0.0492 14 C9 1.8666 -2.0642 1.9853 C.2 1 noname 0.0377 15 C10 2.2580 -4.1958 0.6935 C.2 1 noname -0.0206 16 C11 -1.7706 -2.0481 -5.0056 C.3 1 noname -0.0530 17 C12 -0.5722 -3.3103 -2.9936 C.3 1 noname -0.0530 18 C13 1.6370 -5.0247 -0.3004 C.2 1 noname -0.0111 19 C14 3.2219 -4.7602 1.6070 C.2 1 noname -0.0205 20 C15 -1.3606 -3.4006 -4.3303 C.3 1 noname -0.0533 21 C16 2.0042 -6.3923 -0.3199 C.2 1 noname -0.0280 22 C17 3.5885 -6.1285 1.5907 C.2 1 noname -0.0348 23 C18 2.9382 -6.9049 0.5980 C.2 1 noname -0.0790 24 C19 1.5885 -7.4313 -1.1407 C.2 1 noname -0.0382 25 N5 3.0911 -8.2133 0.3571 N.3 1 noname -0.0762 26 C20 2.2930 -8.5460 -0.6799 C.2 1 noname -0.1115 27 H1 0.5966 1.8289 1.2694 H 1 noname 0.1401 28 H2 0.8461 0.8202 -3.2421 H 1 noname 0.0443 29 H3 1.5002 -0.9334 -2.9946 H 1 noname 0.0443 30 H4 -1.3784 -0.0075 -2.7176 H 1 noname 0.0316 31 H5 -1.5142 0.0633 -4.8413 H 1 noname 0.0270 32 H6 0.0596 -0.9542 -5.0699 H 1 noname 0.0270 33 H7 -0.1854 -1.9920 -1.3922 H 1 noname 0.0270 34 H8 -1.9618 -2.0493 -2.0288 H 1 noname 0.0270 35 H9 2.1176 -2.5057 2.9498 H 1 noname 0.0863 36 H10 -2.7771 -1.8341 -4.6459 H 1 noname 0.0267 37 H11 -1.5907 -2.1864 -6.0717 H 1 noname 0.0267 38 H12 0.4827 -3.2494 -3.2610 H 1 noname 0.0267 39 H13 -0.9296 -4.1288 -2.3687 H 1 noname 0.0267 40 H14 0.9134 -4.6303 -1.0138 H 1 noname 0.0636 41 H15 3.6983 -4.1191 2.3487 H 1 noname 0.0630 42 H16 -2.2998 -3.8894 -4.0713 H 1 noname 0.0266 43 H17 -0.6741 -3.8758 -5.0310 H 1 noname 0.0266 44 H18 4.3134 -6.5504 2.2868 H 1 noname 0.0642 45 H19 0.8720 -7.3829 -1.9607 H 1 noname 0.0642 46 H20 3.6998 -8.8377 0.8667 H 1 noname 0.1522 47 H21 2.2276 -9.5569 -1.0822 H 1 noname 0.0789 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 7 2 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 12 16 1 18 13 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 20 1 23 18 21 1 24 19 22 2 25 21 23 2 26 21 24 1 27 22 23 1 28 23 25 1 29 24 26 2 30 25 26 1 31 4 27 1 32 6 28 1 33 6 29 1 34 9 30 1 35 12 31 1 36 12 32 1 37 13 33 1 38 13 34 1 39 14 35 1 40 16 36 1 41 16 37 1 42 17 38 1 43 17 39 1 44 18 40 1 45 19 41 1 46 20 42 1 47 20 43 1 48 22 44 1 49 24 45 1 50 25 46 1 51 26 47 1 @SUBSTRUCTURE 1 noname 1