@MOLECULE DB06899 55 57 1 SMALL USER_CHARGES @ATOM 1 S1 2.2356 1.1607 -1.0309 S.3 1 noname -0.0996 2 C1 1.3646 -0.0848 -0.1618 C.2 1 noname 0.0013 3 C2 1.1176 2.5959 -1.1467 C.3 1 noname 0.0889 4 C3 0.0490 0.1863 0.3459 C.2 1 noname 0.0066 5 C4 2.0158 -1.3352 -0.0218 C.2 1 noname -0.0258 6 C5 -0.3101 2.2605 -0.8787 C.2 1 noname 0.1422 7 C6 1.5814 3.6467 -0.1122 C.3 1 noname -0.0419 8 C7 1.3554 3.1951 -2.5466 C.3 1 noname -0.0419 9 N1 -0.6347 1.3972 0.1458 N.3 1 noname -0.1221 10 C8 -0.5823 -0.8833 1.0451 C.2 1 noname -0.0104 11 C9 1.2857 -2.3418 0.6980 C.2 1 noname -0.0367 12 O1 -1.2302 2.9015 -1.4516 O.2 1 noname -0.2686 13 C10 -1.6761 1.8973 1.0318 C.3 1 noname 0.0239 14 C11 -0.0317 -2.1598 1.2716 C.2 1 noname -0.0285 15 C12 -1.0227 2.3928 2.3255 C.3 1 noname 0.0163 16 C13 -0.8441 -3.1106 2.0583 C.2 1 noname -0.0353 17 N2 -1.9403 2.8252 3.3136 N.3 1 noname -0.0806 18 C14 -0.3261 -4.4189 2.3658 C.2 1 noname 0.0403 19 C15 -2.1758 -2.8929 2.6336 C.2 1 noname 0.0171 20 C16 -1.6235 3.4685 4.4733 C.2 1 noname 0.0360 21 N3 -1.0112 -5.3335 3.0922 N.2 1 noname -0.2647 22 N4 0.8729 -4.9375 2.0134 N.3 1 noname -0.1125 23 N5 -2.7733 -3.8710 3.3407 N.2 1 noname -0.2830 24 C17 -3.2530 -1.8717 2.7765 C.3 1 noname 0.0442 25 O2 -2.5661 3.7272 5.2500 O.2 1 noname -0.2979 26 C18 -0.2863 3.9193 4.9143 C.3 1 noname 0.0095 27 C19 -2.2402 -5.0743 3.5826 C.2 1 noname 0.0727 28 C20 -3.5050 -0.5347 2.0913 C.3 1 noname -0.0598 29 N6 -2.9345 -5.9687 4.2982 N.3 1 noname -0.0805 30 H1 3.0078 -1.5103 -0.4383 H 1 noname 0.0635 31 H2 1.4127 3.2645 0.8946 H 1 noname 0.0249 32 H3 2.6435 3.8490 -0.2508 H 1 noname 0.0249 33 H4 1.0151 4.5677 -0.2508 H 1 noname 0.0249 34 H5 1.4783 2.3895 -3.2706 H 1 noname 0.0249 35 H6 0.5005 3.8097 -2.8287 H 1 noname 0.0249 36 H7 2.2554 3.8097 -2.5307 H 1 noname 0.0249 37 H8 -1.5813 -0.7085 1.4447 H 1 noname 0.0646 38 H9 1.7656 -3.3132 0.8176 H 1 noname 0.0629 39 H10 -2.1131 2.7594 0.5278 H 1 noname 0.0453 40 H11 -2.2990 1.0382 1.2809 H 1 noname 0.0453 41 H12 -0.5214 1.5390 2.7815 H 1 noname 0.0446 42 H13 -0.4548 3.2895 2.0774 H 1 noname 0.0446 43 H14 -2.9266 2.6566 3.1765 H 1 noname 0.1310 44 H15 0.9732 -5.9339 1.8819 H 1 noname 0.1258 45 H16 1.6676 -4.3283 1.8819 H 1 noname 0.1258 46 H17 -4.1276 -2.4512 2.4809 H 1 noname 0.0329 47 H18 -3.1212 -1.5765 3.8175 H 1 noname 0.0329 48 H19 -0.2482 3.9321 6.0035 H 1 noname 0.0324 49 H20 0.4718 3.2356 4.5322 H 1 noname 0.0324 50 H21 -0.0967 4.9223 4.5322 H 1 noname 0.0324 51 H22 -3.6507 0.2384 2.8458 H 1 noname 0.0234 52 H23 -2.6477 -0.2781 1.4690 H 1 noname 0.0234 53 H24 -4.3969 -0.6078 1.4690 H 1 noname 0.0234 54 H25 -3.8872 -5.7695 4.5680 H 1 noname 0.1273 55 H26 -2.5053 -6.8422 4.5680 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 10 1 10 5 11 2 11 6 12 2 12 6 9 1 13 9 13 1 14 10 14 2 15 11 14 1 16 13 15 1 17 14 16 1 18 15 17 1 19 16 18 2 20 16 19 1 21 17 20 1 22 18 21 1 23 18 22 1 24 19 23 2 25 19 24 1 26 20 25 2 27 20 26 1 28 21 27 2 29 23 27 1 30 24 28 1 31 27 29 1 32 5 30 1 33 7 31 1 34 7 32 1 35 7 33 1 36 8 34 1 37 8 35 1 38 8 36 1 39 10 37 1 40 11 38 1 41 13 39 1 42 13 40 1 43 15 41 1 44 15 42 1 45 17 43 1 46 22 44 1 47 22 45 1 48 24 46 1 49 24 47 1 50 26 48 1 51 26 49 1 52 26 50 1 53 28 51 1 54 28 52 1 55 28 53 1 56 29 54 1 57 29 55 1 @SUBSTRUCTURE 1 noname 1