@MOLECULE 57345482 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 6.5977 8.8882 -8.8988 O.3 1 noname -0.3786 2 O2 15.5367 -0.1821 -4.3697 O.2 1 noname -0.2954 3 N1 5.7555 6.4220 -7.7665 N.3 1 noname -0.1363 4 N2 7.1573 1.0904 -8.8045 N.3 1 noname 0.0255 5 N3 9.4300 0.7601 -8.2258 N.2 1 noname -0.2206 6 N4 8.8455 1.0962 -10.4716 N.2 1 noname -0.2335 7 N5 14.1315 0.8599 -2.9652 N.3 1 noname -0.0683 8 N6 12.7296 -0.5906 -0.4004 N.1 1 noname -0.1903 9 C1 4.7453 7.1297 -8.5426 C.3 1 noname 0.0267 10 C2 6.6187 7.2425 -6.9134 C.3 1 noname 0.0267 11 C3 5.1907 8.5500 -9.0691 C.3 1 noname 0.0599 12 C4 7.3669 8.3003 -7.8070 C.3 1 noname 0.0599 13 C5 5.9844 5.0699 -8.0038 C.2 1 noname -0.0521 14 C6 4.9867 4.0208 -7.8468 C.2 1 noname -0.0659 15 C7 7.3160 4.7708 -8.4487 C.2 1 noname -0.0659 16 C8 6.7097 2.3771 -8.5269 C.2 1 noname -0.0600 17 C9 5.3588 2.6562 -8.1146 C.2 1 noname -0.0561 18 C10 7.6632 3.4513 -8.6838 C.2 1 noname -0.0561 19 C11 8.4570 0.8345 -9.1849 C.2 1 noname 0.0889 20 C12 10.7679 0.9782 -8.4857 C.2 1 noname 0.0288 21 C13 11.7100 0.8550 -7.3984 C.2 1 noname -0.0137 22 C14 11.3860 1.3562 -6.0801 C.2 1 noname -0.0189 23 C15 12.9824 0.1962 -7.5978 C.2 1 noname -0.0189 24 C16 13.5485 0.5463 -5.2350 C.2 1 noname -0.0023 25 C17 11.1474 1.3023 -9.8284 C.2 1 noname -0.0165 26 C18 12.3035 1.2083 -4.9893 C.2 1 noname -0.0095 27 C19 13.9085 0.0366 -6.5229 C.2 1 noname -0.0095 28 C20 10.1465 1.3316 -10.8270 C.2 1 noname 0.0127 29 C21 14.4425 0.3924 -4.1819 C.2 1 noname 0.0155 30 C22 14.6377 0.2220 -1.8142 C.3 1 noname 0.0907 31 C23 13.6023 -0.2190 -1.0470 C.1 1 noname 0.0717 32 H1 6.0105 7.7592 -6.1710 H 1 noname 0.0458 33 H2 7.3588 6.6331 -6.3947 H 1 noname 0.0458 34 H3 3.8363 7.2307 -7.9496 H 1 noname 0.0458 35 H4 4.4883 6.4735 -9.3742 H 1 noname 0.0458 36 H5 7.7647 9.0938 -7.1744 H 1 noname 0.0579 37 H6 8.2170 7.8110 -8.2824 H 1 noname 0.0579 38 H7 4.5733 9.3194 -8.6055 H 1 noname 0.0579 39 H8 4.9377 8.6265 -10.1266 H 1 noname 0.0579 40 H9 4.0377 4.2496 -7.5513 H 1 noname 0.0639 41 H10 7.9955 5.5183 -8.5894 H 1 noname 0.0639 42 H11 4.6791 1.9023 -8.0144 H 1 noname 0.0639 43 H12 8.6159 3.2320 -8.9750 H 1 noname 0.0639 44 H13 6.9109 0.4983 -8.0768 H 1 noname 0.1373 45 H14 10.4916 1.8214 -5.9250 H 1 noname 0.0629 46 H15 13.2222 -0.1606 -8.5227 H 1 noname 0.0629 47 H16 12.1195 1.5078 -10.0594 H 1 noname 0.0661 48 H17 12.0752 1.5657 -4.0617 H 1 noname 0.0630 49 H18 14.8041 -0.4289 -6.6692 H 1 noname 0.0630 50 H19 10.3904 1.5253 -11.7983 H 1 noname 0.0841 51 H20 13.5580 1.6372 -2.8763 H 1 noname 0.1324 52 H21 15.2388 0.9286 -1.2419 H 1 noname 0.0594 53 H22 15.2567 -0.6248 -2.1106 H 1 noname 0.0594 @BOND 1 1 11 1 2 1 12 1 3 2 29 2 4 3 9 1 5 3 10 1 6 3 13 1 7 4 16 1 8 4 19 1 9 4 44 1 10 5 19 1 11 5 20 2 12 6 19 2 13 6 28 1 14 7 29 1 15 7 30 1 16 7 51 1 17 8 31 3 18 9 11 1 19 9 34 1 20 9 35 1 21 10 12 1 22 10 32 1 23 10 33 1 24 11 38 1 25 11 39 1 26 12 36 1 27 12 37 1 28 13 14 2 29 13 15 1 30 14 17 1 31 14 40 1 32 15 18 2 33 15 41 1 34 16 17 2 35 16 18 1 36 17 42 1 37 18 43 1 38 20 21 1 39 20 25 1 40 21 22 2 41 21 23 1 42 22 26 1 43 22 45 1 44 23 27 2 45 23 46 1 46 24 26 2 47 24 27 1 48 24 29 1 49 25 28 2 50 25 47 1 51 26 48 1 52 27 49 1 53 28 50 1 54 30 31 1 55 30 52 1 56 30 53 1 @SUBSTRUCTURE 1 noname 1