@MOLECULE 50040361 55 58 1 SMALL USER_CHARGES @ATOM 1 S1 -0.6952 3.1442 -0.7763 S.3 1 noname -0.1565 2 C1 -1.6298 1.6220 -1.2246 C.3 1 noname 0.0234 3 C2 1.0404 2.6598 -0.3718 C.3 1 noname -0.0008 4 C3 -1.1498 0.4959 -0.3782 C.2 1 noname -0.0226 5 C4 1.3047 1.1564 -0.6121 C.3 1 noname 0.0505 6 C5 -2.0186 -0.4631 0.2190 C.2 1 noname 0.0454 7 C6 0.2291 0.2774 -0.0996 C.2 1 noname 0.0203 8 N1 -1.5472 -1.4922 0.9795 N.2 1 noname -0.2390 9 N2 -3.3581 -0.5027 -0.0358 N.3 1 noname -0.0904 10 N3 0.6250 -0.7790 0.6594 N.2 1 noname -0.2589 11 C7 -0.2238 -1.6800 1.2173 C.2 1 noname 0.0897 12 C8 -4.3005 0.2688 0.7592 C.3 1 noname 0.0281 13 C9 -3.7746 -1.4579 -1.0268 C.3 1 noname 0.0281 14 N4 0.2211 -2.7004 1.9632 N.3 1 noname 0.0659 15 C10 -5.6397 -0.5338 1.0429 C.3 1 noname 0.0599 16 C11 -4.7021 -2.5053 -0.3294 C.3 1 noname 0.0599 17 N5 -0.7533 -3.3845 2.3601 N.2 1 noname -0.2721 18 O1 -5.5927 -1.9626 0.7067 O.3 1 noname -0.3786 19 C12 -0.5563 -4.4111 3.0901 C.2 1 noname 0.0144 20 C13 -1.6123 -5.1524 3.5202 C.2 1 noname -0.0282 21 C14 -1.3976 -6.2716 4.3161 C.2 1 noname -0.0111 22 C15 -2.9063 -4.7909 3.1639 C.2 1 noname -0.0111 23 C16 -2.4768 -7.0293 4.7556 C.2 1 noname 0.0387 24 C17 -3.9856 -5.5486 3.6034 C.2 1 noname 0.0387 25 O2 -2.2683 -8.1162 5.5286 O.3 1 noname -0.2651 26 C18 -3.7708 -6.6678 4.3993 C.2 1 noname 0.0550 27 O3 -5.2424 -5.1975 3.2574 O.3 1 noname -0.2651 28 C19 -2.1063 -9.2601 4.7030 C.3 1 noname 0.0424 29 O4 -4.8191 -7.4036 4.8263 O.3 1 noname -0.2655 30 C20 -5.5941 -5.8372 2.0394 C.3 1 noname 0.0424 31 H1 -2.6762 1.7214 -0.9361 H 1 noname 0.0432 32 H2 -1.3708 1.3022 -2.2340 H 1 noname 0.0432 33 H3 1.7212 3.1393 -1.0752 H 1 noname 0.0384 34 H4 1.2026 2.7642 0.7010 H 1 noname 0.0384 35 H5 1.3031 1.0066 -1.6918 H 1 noname 0.0340 36 H6 2.1868 0.8960 -0.0271 H 1 noname 0.0340 37 H7 -3.7951 0.4209 1.7129 H 1 noname 0.0459 38 H8 -4.5518 1.1248 0.1329 H 1 noname 0.0459 39 H9 -4.3695 -0.8954 -1.7463 H 1 noname 0.0459 40 H10 -2.8644 -1.9637 -1.3491 H 1 noname 0.0459 41 H11 1.1769 -2.9270 2.1982 H 1 noname 0.1592 42 H12 -5.7976 -0.5214 2.1214 H 1 noname 0.0580 43 H13 -6.4017 -0.1305 0.3759 H 1 noname 0.0580 44 H14 -5.3792 -2.8838 -1.0951 H 1 noname 0.0580 45 H15 -4.0497 -3.1925 0.2093 H 1 noname 0.0580 46 H16 0.4786 -4.6467 3.3379 H 1 noname 0.0859 47 H17 -0.3828 -6.5551 4.5955 H 1 noname 0.0658 48 H18 -3.0747 -3.9133 2.5398 H 1 noname 0.0658 49 H19 -1.9811 -10.1444 5.3279 H 1 noname 0.0535 50 H20 -2.9879 -9.3818 4.0737 H 1 noname 0.0535 51 H21 -1.2255 -9.1323 4.0737 H 1 noname 0.0535 52 H22 -4.8333 -7.4136 5.7861 H 1 noname 0.2184 53 H23 -5.5557 -6.9183 2.1726 H 1 noname 0.0535 54 H24 -6.6034 -5.5421 1.7524 H 1 noname 0.0535 55 H25 -4.8934 -5.5421 1.2584 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 7 1 8 6 8 1 9 6 9 1 10 7 10 2 11 8 11 2 12 9 12 1 13 9 13 1 14 10 11 1 15 11 14 1 16 12 15 1 17 13 16 1 18 14 17 1 19 15 18 1 20 16 18 1 21 17 19 2 22 19 20 1 23 20 21 2 24 20 22 1 25 21 23 1 26 22 24 2 27 23 25 1 28 23 26 2 29 24 27 1 30 24 26 1 31 25 28 1 32 26 29 1 33 27 30 1 34 2 31 1 35 2 32 1 36 3 33 1 37 3 34 1 38 5 35 1 39 5 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 15 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 19 46 1 50 21 47 1 51 22 48 1 52 28 49 1 53 28 50 1 54 28 51 1 55 29 52 1 56 30 53 1 57 30 54 1 58 30 55 1 @SUBSTRUCTURE 1 noname 1