@MOLECULE DB07336 43 47 1 SMALL USER_CHARGES @ATOM 1 O1 -6.7368 -1.8143 0.8084 O.3 1 noname -0.2671 2 C1 -5.5063 -2.2544 0.4698 C.2 1 noname 0.0276 3 C2 -7.3663 -1.2462 -0.3306 C.3 1 noname 0.0424 4 C3 -5.2938 -3.5868 -0.0019 C.2 1 noname 0.0256 5 C4 -4.3636 -1.4128 0.5666 C.2 1 noname -0.0085 6 O2 -6.3656 -4.4018 -0.1008 O.3 1 noname -0.2759 7 C5 -4.0171 -4.1102 -0.3755 C.2 1 noname -0.0197 8 C6 -3.0303 -1.8662 0.2073 C.2 1 noname -0.0441 9 C7 -2.9010 -3.2349 -0.2640 C.2 1 noname -0.0493 10 C8 -1.8717 -0.9832 0.3198 C.2 1 noname -0.0279 11 C9 -0.5513 -1.4548 -0.0128 C.2 1 noname -0.0207 12 C10 -2.0242 0.3838 0.7716 C.2 1 noname -0.0375 13 C11 0.5239 -0.5686 0.1305 C.2 1 noname -0.0473 14 C12 -0.9623 1.2989 0.9118 C.2 1 noname -0.0195 15 N1 1.8247 -0.7758 -0.0955 N.3 1 noname -0.0145 16 C13 0.2940 0.7421 0.5720 C.2 1 noname 0.0173 17 N2 2.4235 0.3452 0.1659 N.2 1 noname -0.2788 18 C14 1.5499 1.3045 0.5319 C.2 1 noname 0.0595 19 C15 1.8824 2.6539 0.5791 C.2 1 noname -0.0122 20 N3 3.1537 3.0781 0.6395 N.2 1 noname -0.2086 21 N4 1.0084 3.6381 0.2921 N.3 1 noname -0.0167 22 C16 3.1093 4.3620 0.2747 C.2 1 noname 0.0136 23 C17 1.7578 4.7177 0.0606 C.2 1 noname -0.0491 24 C18 4.1668 5.2929 0.1094 C.2 1 noname -0.0102 25 C19 1.3734 6.0321 -0.3113 C.2 1 noname -0.0332 26 C20 3.8060 6.6265 -0.2836 C.2 1 noname -0.0439 27 C21 2.4267 6.9941 -0.4834 C.2 1 noname -0.0475 28 H1 -7.7263 -2.0428 -0.9818 H 1 noname 0.0535 29 H2 -8.2069 -0.6300 -0.0116 H 1 noname 0.0535 30 H3 -6.6491 -0.6300 -0.8727 H 1 noname 0.0535 31 H4 -4.5136 -0.3945 0.9253 H 1 noname 0.0657 32 H5 -6.6724 -4.6350 0.7784 H 1 noname 0.2183 33 H6 -3.8995 -5.1341 -0.7306 H 1 noname 0.0651 34 H7 -1.9223 -3.6227 -0.5467 H 1 noname 0.0630 35 H8 -0.3682 -2.4688 -0.3683 H 1 noname 0.0649 36 H9 -3.0174 0.7535 1.0266 H 1 noname 0.0629 37 H10 -1.0982 2.3271 1.2470 H 1 noname 0.0630 38 H11 2.2737 -1.6252 -0.4071 H 1 noname 0.1754 39 H12 0.0007 3.5788 0.2576 H 1 noname 0.1544 40 H13 5.2031 4.9987 0.2757 H 1 noname 0.0645 41 H14 0.3242 6.2892 -0.4572 H 1 noname 0.0643 42 H15 4.5894 7.3696 -0.4322 H 1 noname 0.0623 43 H16 2.1762 8.0157 -0.7691 H 1 noname 0.0623 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 7 9 2 9 8 10 1 10 8 9 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 2 15 13 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 18 2 21 18 19 1 22 19 20 2 23 19 21 1 24 20 22 1 25 21 23 1 26 22 24 1 27 22 23 2 28 23 25 1 29 24 26 2 30 25 27 2 31 26 27 1 32 3 28 1 33 3 29 1 34 3 30 1 35 5 31 1 36 6 32 1 37 7 33 1 38 9 34 1 39 11 35 1 40 12 36 1 41 14 37 1 42 15 38 1 43 21 39 1 44 24 40 1 45 25 41 1 46 26 42 1 47 27 43 1 @SUBSTRUCTURE 1 noname 1