@MOLECULE 50343230 44 47 1 SMALL USER_CHARGES @ATOM 1 S1 1.1555 -4.3048 0.9302 S.3 1 noname -0.1494 2 C1 1.0955 -6.0363 1.2917 C.2 1 noname 0.1125 3 C2 -0.5449 -3.9777 1.2101 C.2 1 noname 0.0501 4 N1 -0.2094 -6.2446 1.6116 N.2 1 noname -0.1898 5 N2 2.0955 -6.9276 1.2582 N.3 1 noname -0.0936 6 C3 -1.1055 -5.2159 1.5903 C.2 1 noname 0.0417 7 C4 -1.2947 -2.8083 1.1117 C.2 1 noname 0.0146 8 C5 1.8605 -8.2103 1.5666 C.2 1 noname 0.1372 9 C6 -2.4770 -5.3623 1.9169 C.2 1 noname -0.0004 10 C7 -2.6980 -2.9026 1.4271 C.2 1 noname -0.0143 11 O1 2.7934 -9.0417 1.5354 O.2 1 noname -0.2752 12 C8 0.5148 -8.6367 1.9391 C.3 1 noname 0.0099 13 C9 -3.2612 -4.1763 1.8278 C.2 1 noname -0.0157 14 C10 -3.5463 -1.7297 1.3475 C.2 1 noname 0.0385 15 N3 -4.8890 -1.8265 1.6544 N.2 1 noname -0.1957 16 C11 -3.0074 -0.4524 0.9505 C.2 1 noname 0.0095 17 C12 -5.7760 -0.7919 1.6142 C.2 1 noname 0.0924 18 C13 -3.9054 0.6188 0.9046 C.2 1 noname 0.0222 19 S2 -7.4514 -0.9654 2.0087 S.3 1 noname -0.0318 20 N4 -5.2159 0.3965 1.2323 N.2 1 noname -0.2089 21 C14 -7.7749 -2.6090 2.4409 C.2 1 noname 0.0043 22 C15 -9.0618 -2.9930 2.7994 C.2 1 noname 0.0292 23 C16 -6.7479 -3.5456 2.4297 C.2 1 noname -0.0209 24 O2 -10.0593 -2.0833 2.8103 O.3 1 noname -0.2707 25 C17 -9.3217 -4.3136 3.1467 C.2 1 noname -0.0226 26 C18 -7.0078 -4.8662 2.7770 C.2 1 noname -0.0643 27 C19 -10.6811 -2.0474 1.5342 C.3 1 noname 0.0423 28 C20 -8.2947 -5.2502 3.1355 C.2 1 noname -0.0434 29 H1 3.0265 -6.6326 1.0005 H 1 noname 0.1394 30 H2 -0.8139 -1.8786 0.8073 H 1 noname 0.0645 31 H3 -2.8997 -6.3214 2.2161 H 1 noname 0.0646 32 H4 0.4298 -8.6636 3.0255 H 1 noname 0.0324 33 H5 -0.2140 -7.9340 1.5350 H 1 noname 0.0324 34 H6 0.3237 -9.6308 1.5350 H 1 noname 0.0324 35 H7 -4.3211 -4.2454 2.0728 H 1 noname 0.0630 36 H8 -1.9586 -0.3020 0.6943 H 1 noname 0.0661 37 H9 -3.5862 1.6201 0.6154 H 1 noname 0.0841 38 H10 -5.7387 -3.2445 2.1486 H 1 noname 0.0635 39 H11 -10.3309 -4.6147 3.4278 H 1 noname 0.0650 40 H12 -6.2024 -5.6006 2.7682 H 1 noname 0.0623 41 H13 -10.8516 -3.0656 1.1843 H 1 noname 0.0535 42 H14 -11.6345 -1.5246 1.6092 H 1 noname 0.0535 43 H15 -10.0344 -1.5246 0.8295 H 1 noname 0.0535 44 H16 -8.4985 -6.2857 3.4078 H 1 noname 0.0623 @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 1 21 17 20 2 22 18 20 1 23 19 21 1 24 21 22 2 25 21 23 1 26 22 24 1 27 22 25 1 28 23 26 2 29 24 27 1 30 25 28 2 31 26 28 1 32 5 29 1 33 7 30 1 34 9 31 1 35 12 32 1 36 12 33 1 37 12 34 1 38 13 35 1 39 16 36 1 40 18 37 1 41 23 38 1 42 25 39 1 43 26 40 1 44 27 41 1 45 27 42 1 46 27 43 1 47 28 44 1 @SUBSTRUCTURE 1 noname 1