@MOLECULE 91827206 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 0.4622 1.8886 -0.8768 S.3 1 noname -0.0979 2 N1 0.3273 -0.8127 0.5997 N.3 1 noname -0.0083 3 N2 1.1623 -3.9286 3.4155 N.3 1 noname -0.3090 4 C1 -0.4382 -2.1638 2.8737 C.3 1 noname -0.0178 5 C2 0.5430 -1.5699 1.8451 C.3 1 noname 0.0120 6 C3 0.3485 -2.8572 3.9878 C.3 1 noname 0.0014 7 C4 -1.2898 -1.0427 3.4726 C.3 1 noname -0.0600 8 C5 1.5447 -0.5202 -0.0542 C.2 1 noname -0.0055 9 C6 -0.9086 -0.2299 0.2774 C.2 1 noname -0.0055 10 C7 1.7888 0.7509 -0.6472 C.2 1 noname -0.0261 11 C8 -0.9770 1.0911 -0.2364 C.2 1 noname -0.0261 12 C9 2.6737 -1.4096 -0.0054 C.2 1 noname -0.0516 13 C10 -2.1393 -0.8569 0.6325 C.2 1 noname -0.0516 14 C11 1.9141 -4.5912 4.4800 C.3 1 noname -0.0136 15 C12 0.2931 -4.9009 2.7548 C.3 1 noname -0.0136 16 C13 3.1052 1.1548 -0.9803 C.2 1 noname -0.0369 17 C14 -2.2102 1.7955 -0.1875 C.2 1 noname -0.0369 18 C15 -3.3341 -0.1424 0.7704 C.2 1 noname -0.0585 19 C16 3.9726 -1.0184 -0.3223 C.2 1 noname -0.0585 20 C17 -3.3691 1.1910 0.3374 C.2 1 noname -0.0769 21 C18 4.1927 0.2785 -0.8005 C.2 1 noname -0.0769 22 H1 -1.0863 -2.8888 2.3812 H 1 noname 0.0326 23 H2 1.3889 -2.2455 1.7177 H 1 noname 0.0442 24 H3 1.0837 -0.8363 2.4430 H 1 noname 0.0442 25 H4 -0.3457 -3.2774 4.7155 H 1 noname 0.0433 26 H5 0.9966 -2.1323 4.4803 H 1 noname 0.0433 27 H6 -1.9841 -1.4629 4.2003 H 1 noname 0.0234 28 H7 -1.8504 -0.5487 2.6789 H 1 noname 0.0234 29 H8 -0.6418 -0.3177 3.9651 H 1 noname 0.0234 30 H9 -2.1809 -1.8421 0.8832 H 1 noname 0.0639 31 H10 2.5861 -2.3539 0.3727 H 1 noname 0.0639 32 H11 0.8998 -5.6997 2.3282 H 1 noname 0.0394 33 H12 2.5208 -5.3899 4.0534 H 1 noname 0.0394 34 H13 1.2199 -5.0114 5.2078 H 1 noname 0.0394 35 H14 2.5621 -3.8662 4.9726 H 1 noname 0.0394 36 H15 -0.4011 -5.3211 3.4826 H 1 noname 0.0394 37 H16 -0.2674 -4.4070 1.9612 H 1 noname 0.0394 38 H17 -2.2716 2.7479 -0.5471 H 1 noname 0.0635 39 H18 3.2914 2.0918 -1.3465 H 1 noname 0.0635 40 H19 -4.1502 -0.5912 1.2017 H 1 noname 0.0623 41 H20 4.7510 -1.6732 -0.1729 H 1 noname 0.0623 42 H21 -4.2649 1.6867 0.3728 H 1 noname 0.0623 43 H22 5.1425 0.5650 -1.0316 H 1 noname 0.0623 @BOND 1 1 10 1 2 1 11 1 3 2 5 1 4 2 8 1 5 2 9 1 6 3 6 1 7 3 14 1 8 3 15 1 9 4 5 1 10 4 6 1 11 4 7 1 12 4 22 1 13 5 23 1 14 5 24 1 15 6 25 1 16 6 26 1 17 7 27 1 18 7 28 1 19 7 29 1 20 8 10 1 21 8 12 2 22 9 11 1 23 9 13 2 24 10 16 2 25 11 17 2 26 12 19 1 27 12 31 1 28 13 18 1 29 13 30 1 30 14 33 1 31 14 34 1 32 14 35 1 33 15 32 1 34 15 36 1 35 15 37 1 36 16 21 1 37 16 39 1 38 17 20 1 39 17 38 1 40 18 20 2 41 18 40 1 42 19 21 2 43 19 41 1 44 20 42 1 45 21 43 1 @SUBSTRUCTURE 1 noname 1