@MOLECULE 50304685 41 45 1 SMALL USER_CHARGES @ATOM 1 S1 4.0843 -0.4894 -3.4613 S.3 1 noname -0.2066 2 C1 3.3703 1.0797 -3.1407 C.2 1 noname -0.0017 3 C2 5.1155 -0.0597 -4.8411 C.2 1 noname 0.0391 4 C3 2.4388 1.5665 -2.2061 C.2 1 noname 0.0726 5 C4 4.0214 1.9132 -4.0501 C.2 1 noname 0.0847 6 C5 4.9029 1.3199 -4.9633 C.2 1 noname 0.0317 7 N1 2.3315 2.9127 -2.1365 N.2 1 noname -0.2327 8 N2 1.7797 0.8429 -1.2886 N.3 1 noname -0.0826 9 N3 3.8312 3.2514 -3.9119 N.2 1 noname -0.2423 10 C6 3.0391 3.7802 -2.9165 C.2 1 noname 0.0789 11 C7 0.3558 1.1467 -1.1202 C.3 1 noname 0.0311 12 C8 2.6175 0.0099 -0.4313 C.3 1 noname 0.0311 13 C9 2.8897 5.1774 -2.6536 C.2 1 noname -0.0221 14 C10 -0.1665 0.5451 0.2108 C.3 1 noname 0.0713 15 C11 1.8267 -0.4538 0.8260 C.3 1 noname 0.0713 16 C12 3.6103 6.1175 -3.4404 C.2 1 noname 0.0315 17 C13 2.0224 5.7085 -1.6342 C.2 1 noname -0.0051 18 O1 0.8945 0.5901 1.2003 O.3 1 noname -0.3721 19 C14 -0.4244 -0.9586 0.0270 C.3 1 noname -0.0229 20 C15 0.8859 -1.6260 0.4991 C.3 1 noname -0.0229 21 N4 3.4376 7.4560 -3.1943 N.2 1 noname -0.2581 22 C16 1.8446 7.0979 -1.3805 C.2 1 noname -0.0252 23 C17 2.6025 7.9521 -2.2196 C.2 1 noname 0.0384 24 N5 2.5033 9.2788 -2.0595 N.3 1 noname -0.1173 25 H1 5.7908 -0.5754 -5.5238 H 1 noname 0.0740 26 H2 5.4015 1.9061 -5.7353 H 1 noname 0.0654 27 H3 0.2951 2.2319 -1.0377 H 1 noname 0.0462 28 H4 -0.1524 0.6328 -1.9361 H 1 noname 0.0462 29 H5 2.8457 -0.8763 -1.0234 H 1 noname 0.0462 30 H6 3.4230 0.6617 -0.0931 H 1 noname 0.0462 31 H7 -1.0349 1.1067 0.5551 H 1 noname 0.0616 32 H8 2.5384 -0.6744 1.6216 H 1 noname 0.0616 33 H9 4.2947 5.8122 -4.2319 H 1 noname 0.0847 34 H10 1.4619 5.0108 -1.0120 H 1 noname 0.0631 35 H11 -1.2170 -1.2481 0.7169 H 1 noname 0.0294 36 H12 -0.5340 -1.1504 -1.0404 H 1 noname 0.0294 37 H13 1.3099 -2.1652 -0.3479 H 1 noname 0.0294 38 H14 0.6758 -2.1522 1.4303 H 1 noname 0.0294 39 H15 1.1802 7.4780 -0.6045 H 1 noname 0.0656 40 H16 3.3382 9.8440 -1.9992 H 1 noname 0.1257 41 H17 1.5937 9.7136 -1.9992 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 7 1 7 4 8 1 8 5 9 2 9 5 6 1 10 7 10 2 11 8 11 1 12 8 12 1 13 9 10 1 14 10 13 1 15 11 14 1 16 12 15 1 17 13 16 2 18 13 17 1 19 14 18 1 20 14 19 1 21 15 20 1 22 15 18 1 23 16 21 1 24 17 22 2 25 19 20 1 26 21 23 2 27 22 23 1 28 23 24 1 29 3 25 1 30 6 26 1 31 11 27 1 32 11 28 1 33 12 29 1 34 12 30 1 35 14 31 1 36 15 32 1 37 16 33 1 38 17 34 1 39 19 35 1 40 19 36 1 41 20 37 1 42 20 38 1 43 22 39 1 44 24 40 1 45 24 41 1 @SUBSTRUCTURE 1 noname 1