@MOLECULE DB03530 50 51 1 SMALL USER_CHARGES @ATOM 1 S1 1.3260 2.5124 -1.2157 S.3 1 noname -0.1275 2 C1 2.0191 1.3559 0.0392 C.3 1 noname 0.1257 3 C2 -0.3599 1.8978 -1.6165 C.3 1 noname 0.0224 4 N1 1.1712 0.2400 0.2217 N.2 1 noname -0.2146 5 C3 3.4051 0.8749 -0.3984 C.3 1 noname 0.1396 6 C4 -0.8456 1.1255 -0.4994 C.2 1 noname 0.0123 7 C5 -0.0900 0.0920 -0.0080 C.2 1 noname 0.0837 8 N2 3.8429 -0.0798 0.4984 N.2 1 noname -0.2011 9 C6 4.3881 1.9134 -0.4376 C.2 1 noname 0.1424 10 C7 -2.0139 1.4956 0.0276 C.2 1 noname -0.0543 11 C8 -0.6352 -1.1638 0.2255 C.2 1 noname 0.1207 12 C9 4.2516 -1.2563 0.1980 C.2 1 noname 0.0547 13 O1 5.1193 2.1701 -1.3827 O.2 1 noname -0.2958 14 O2 0.0485 -2.2058 0.0839 O.2 1 noname -0.2476 15 O3 -1.9247 -1.3218 0.6054 O.3 1 noname -0.2106 16 O4 4.2298 -1.6290 -1.0890 O.3 1 noname -0.2495 17 C10 4.8149 -2.0694 1.1528 C.2 1 noname 0.0838 18 N3 5.4360 -1.6000 2.1888 N.2 1 noname -0.1678 19 C11 4.7823 -3.5046 1.0423 C.2 1 noname -0.0007 20 O5 5.7679 -0.5044 2.8337 O.3 1 noname -0.1817 21 N4 5.3698 -4.3349 1.9905 N.3 1 noname 0.0035 22 C12 4.1143 -4.1948 -0.0108 C.2 1 noname 0.0221 23 C13 5.8480 0.8210 2.2986 C.3 1 noname 0.1776 24 C14 5.2434 -5.6519 1.8678 C.2 1 noname -0.0211 25 S2 4.2832 -5.8836 0.4459 S.3 1 noname -0.0732 26 C15 6.2529 1.7474 3.3519 C.2 1 noname 0.1528 27 C16 6.8778 0.8531 1.1676 C.3 1 noname -0.0236 28 C17 4.4793 1.2346 1.7541 C.3 1 noname -0.0236 29 N5 5.7385 -6.5745 2.5949 N.2 1 noname -0.2539 30 O6 5.5053 2.6972 3.6703 O.2 1 noname -0.2432 31 O7 7.4347 1.5781 3.9821 O.3 1 noname -0.2090 32 H1 2.1261 1.6595 1.0806 H 1 noname 0.0696 33 H2 -1.0709 2.7225 -1.6658 H 1 noname 0.0431 34 H3 -0.3227 1.1616 -2.4195 H 1 noname 0.0431 35 H4 3.3784 0.4394 -1.3973 H 1 noname 0.0663 36 H5 4.6126 2.6102 0.3699 H 1 noname 0.1066 37 H6 -2.2061 2.5467 0.2429 H 1 noname 0.0541 38 H7 -2.7763 0.7469 0.2429 H 1 noname 0.0541 39 H8 -1.9774 -1.3283 1.5639 H 1 noname 0.2217 40 H9 4.2288 -2.5874 -1.1446 H 1 noname 0.2199 41 H10 5.8937 -3.9777 2.7766 H 1 noname 0.1363 42 H11 3.6570 -3.6490 -0.8361 H 1 noname 0.0719 43 H12 7.1369 -0.1667 0.8831 H 1 noname 0.0266 44 H13 6.4570 1.3744 0.3078 H 1 noname 0.0266 45 H14 7.7732 1.3744 1.5061 H 1 noname 0.0266 46 H15 3.8041 1.4387 2.5851 H 1 noname 0.0266 47 H16 4.5868 2.1319 1.1446 H 1 noname 0.0266 48 H17 4.0719 0.4280 1.1446 H 1 noname 0.0266 49 H18 5.6124 -6.3395 3.5691 H 1 noname 0.1893 50 H19 7.2967 1.5979 4.9319 H 1 noname 0.2214 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 5 9 1 9 6 10 2 10 6 7 1 11 7 11 1 12 8 12 2 13 9 13 2 14 11 14 2 15 11 15 1 16 12 16 1 17 12 17 1 18 17 18 2 19 17 19 1 20 18 20 1 21 19 21 1 22 19 22 2 23 20 23 1 24 21 24 1 25 22 25 1 26 23 26 1 27 23 27 1 28 23 28 1 29 24 29 2 30 24 25 1 31 26 30 2 32 26 31 1 33 2 32 1 34 3 33 1 35 3 34 1 36 5 35 1 37 9 36 1 38 10 37 1 39 10 38 1 40 15 39 1 41 16 40 1 42 21 41 1 43 22 42 1 44 27 43 1 45 27 44 1 46 27 45 1 47 28 46 1 48 28 47 1 49 28 48 1 50 29 49 1 51 31 50 1 @SUBSTRUCTURE 1 noname 1