@MOLECULE 50343247 47 50 1 SMALL USER_CHARGES @ATOM 1 S1 1.8598 -0.0442 0.1693 S.3 1 noname -0.1494 2 C1 2.1402 1.6488 -0.2637 C.2 1 noname 0.1125 3 C2 0.1265 0.0882 0.4034 C.2 1 noname 0.0501 4 N1 0.8965 2.1956 -0.2122 N.2 1 noname -0.1898 5 N2 3.2994 2.2477 -0.5688 N.3 1 noname -0.0936 6 C3 -0.1860 1.4360 0.1241 C.2 1 noname 0.0418 7 C4 -0.8344 -0.8466 0.7804 C.2 1 noname 0.0147 8 C5 3.3196 3.5523 -0.8743 C.2 1 noname 0.1372 9 C6 -1.5088 1.9405 0.1917 C.2 1 noname -0.0003 10 C7 -2.1967 -0.3842 0.8709 C.2 1 noname -0.0143 11 O1 4.4009 4.1109 -1.1589 O.2 1 noname -0.2752 12 C8 2.0784 4.3211 -0.8747 C.3 1 noname 0.0099 13 C9 -2.5083 0.9988 0.5707 C.2 1 noname -0.0156 14 C10 -3.2548 -1.2965 1.2581 C.2 1 noname 0.0392 15 N3 -4.5580 -0.8477 1.3394 N.2 1 noname -0.1931 16 C11 -2.9675 -2.6766 1.5619 C.2 1 noname 0.0074 17 C12 -5.6280 -1.6156 1.6916 C.2 1 noname 0.0991 18 C13 -4.0554 -3.4771 1.9248 C.2 1 noname 0.0230 19 N4 -5.3029 -2.9152 1.9695 N.2 1 noname -0.2063 20 N5 -6.8798 -1.1423 1.7591 N.3 1 noname -0.0862 21 C14 -7.8851 -1.9547 2.1128 C.2 1 noname 0.0923 22 O2 -7.6551 -3.1540 2.3797 O.2 1 noname -0.2756 23 C15 -9.1836 -1.4637 2.1829 C.2 1 noname -0.0223 24 C16 -10.2264 -2.3064 2.5498 C.2 1 noname -0.0007 25 C17 -9.4393 -0.1301 1.8860 C.2 1 noname -0.0007 26 C18 -11.5249 -1.8155 2.6198 C.2 1 noname -0.0147 27 C19 -10.7379 0.3608 1.9561 C.2 1 noname -0.0147 28 C20 -11.7806 -0.4818 2.3230 C.2 1 noname 0.0218 29 O3 -13.0418 -0.0050 2.3910 O.3 1 noname -0.2748 30 C21 -13.2926 0.4849 3.7000 C.3 1 noname 0.0423 31 H1 4.1580 1.7158 -0.5684 H 1 noname 0.1394 32 H2 -0.5391 -1.8744 0.9911 H 1 noname 0.0645 33 H3 -1.7415 2.9815 -0.0323 H 1 noname 0.0646 34 H4 1.7693 4.5126 0.1529 H 1 noname 0.0324 35 H5 2.2383 5.2690 -1.3886 H 1 noname 0.0324 36 H6 1.3010 3.7558 -1.3886 H 1 noname 0.0324 37 H7 -3.5397 1.3460 0.6326 H 1 noname 0.0630 38 H8 -1.9638 -3.0995 1.5187 H 1 noname 0.0661 39 H9 -3.9318 -4.5317 2.1712 H 1 noname 0.0841 40 H10 -7.0656 -0.1733 1.5434 H 1 noname 0.1406 41 H11 -10.0258 -3.3522 2.7825 H 1 noname 0.0631 42 H12 -8.6216 0.5307 1.5983 H 1 noname 0.0631 43 H13 -12.3426 -2.4763 2.9075 H 1 noname 0.0650 44 H14 -10.9384 1.4066 1.7233 H 1 noname 0.0650 45 H15 -13.4235 -0.3543 4.3832 H 1 noname 0.0535 46 H16 -12.4493 1.0926 4.0283 H 1 noname 0.0535 47 H17 -14.1975 1.0926 3.6933 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 6 9 1 10 7 10 2 11 8 11 2 12 8 12 1 13 9 13 2 14 10 14 1 15 10 13 1 16 14 15 2 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 19 1 23 20 21 1 24 21 22 2 25 21 23 1 26 23 24 2 27 23 25 1 28 24 26 1 29 25 27 2 30 26 28 2 31 27 28 1 32 28 29 1 33 29 30 1 34 5 31 1 35 7 32 1 36 9 33 1 37 12 34 1 38 12 35 1 39 12 36 1 40 13 37 1 41 16 38 1 42 18 39 1 43 20 40 1 44 24 41 1 45 25 42 1 46 26 43 1 47 27 44 1 48 30 45 1 49 30 46 1 50 30 47 1 @SUBSTRUCTURE 1 noname 1