@MOLECULE 118955 58 63 1 SMALL USER_CHARGES @ATOM 1 O1 0.9107 0.5480 1.5243 O.2 1 noname -0.2483 2 C1 1.3420 0.9231 0.4126 C.2 1 noname 0.1374 3 N1 2.1093 0.1499 -0.3976 N.3 1 noname -0.1003 4 N2 1.0967 2.1367 -0.1120 N.3 1 noname -0.1034 5 C2 2.5336 -1.1691 -0.1232 C.2 1 noname -0.0156 6 C3 2.3063 0.9296 -1.5130 C.2 1 noname 0.0318 7 C4 1.7127 2.1756 -1.2986 C.2 1 noname 0.0360 8 C5 0.3369 3.1691 0.4754 C.3 1 noname 0.0008 9 C6 1.6426 -2.1574 0.4582 C.2 1 noname -0.0243 10 C7 3.8533 -1.6070 -0.5310 C.2 1 noname -0.0243 11 C8 2.8714 0.7134 -2.7966 C.2 1 noname 0.0180 12 C9 1.8077 3.2563 -2.2137 C.2 1 noname 0.0279 13 C10 1.9954 -3.5537 0.5151 C.2 1 noname -0.0414 14 C11 4.2359 -2.9926 -0.4694 C.2 1 noname -0.0414 15 C12 3.0875 1.8289 -3.6912 C.2 1 noname 0.0409 16 C13 3.0518 -0.5676 -3.3050 C.2 1 noname -0.0114 17 N3 2.5307 3.0366 -3.3572 N.2 1 noname -0.2375 18 C14 3.2931 -3.9457 0.0364 C.2 1 noname -0.0398 19 C15 3.7685 1.6702 -4.9439 C.2 1 noname -0.0081 20 C16 3.4949 -0.8141 -4.6188 C.2 1 noname -0.0334 21 C17 3.6616 -5.3581 0.0666 C.3 1 noname 0.0766 22 C18 3.9666 0.3290 -5.3761 C.2 1 noname -0.0286 23 C19 3.2988 -2.1858 -5.0938 C.2 1 noname -0.0206 24 C20 3.2950 -5.9481 -1.1050 C.1 1 noname 0.0683 25 C21 2.9461 -6.0471 1.2303 C.3 1 noname -0.0426 26 C22 5.1750 -5.4865 0.2506 C.3 1 noname -0.0426 27 C23 3.4836 -2.4524 -6.4835 C.2 1 noname 0.0104 28 C24 2.7963 -3.2908 -4.2692 C.2 1 noname -0.0268 29 N4 2.9860 -6.4454 -2.0925 N.1 1 noname -0.1923 30 C25 3.1687 -3.7245 -6.9858 C.2 1 noname 0.0437 31 C26 2.4635 -4.5756 -4.7530 C.2 1 noname 0.0021 32 N5 3.2698 -4.1819 -8.2271 N.2 1 noname -0.2007 33 C27 2.6808 -4.7377 -6.1411 C.2 1 noname 0.0268 34 C28 2.8775 -5.4676 -8.1735 C.2 1 noname 0.1318 35 O2 2.5148 -5.8301 -6.9144 O.3 1 noname -0.3547 36 N6 2.8478 -6.2899 -9.2311 N.3 1 noname -0.0643 37 H1 0.3949 3.0903 1.5610 H 1 noname 0.0404 38 H2 0.7310 4.1350 0.1596 H 1 noname 0.0404 39 H3 -0.7026 3.0799 0.1596 H 1 noname 0.0404 40 H4 0.6812 -1.8420 0.8636 H 1 noname 0.0639 41 H5 4.5763 -0.8760 -0.8930 H 1 noname 0.0639 42 H6 1.3395 4.2257 -2.0433 H 1 noname 0.0857 43 H7 1.2991 -4.2936 0.9098 H 1 noname 0.0626 44 H8 5.2232 -3.3147 -0.8004 H 1 noname 0.0626 45 H9 2.8376 -1.4108 -2.6483 H 1 noname 0.0636 46 H10 4.1151 2.5192 -5.5331 H 1 noname 0.0645 47 H11 4.4960 0.1726 -6.3160 H 1 noname 0.0629 48 H12 3.0186 -7.1283 1.1125 H 1 noname 0.0250 49 H13 3.4132 -5.7519 2.1699 H 1 noname 0.0250 50 H14 1.8969 -5.7519 1.2377 H 1 noname 0.0250 51 H15 5.4113 -5.5065 1.3144 H 1 noname 0.0250 52 H16 5.5208 -6.4090 -0.2159 H 1 noname 0.0250 53 H17 5.6712 -4.6354 -0.2159 H 1 noname 0.0250 54 H18 3.8643 -1.6866 -7.1593 H 1 noname 0.0652 55 H19 2.6574 -3.1435 -3.1982 H 1 noname 0.0630 56 H20 2.0749 -5.3688 -4.1143 H 1 noname 0.0651 57 H21 1.9623 -6.5997 -9.6052 H 1 noname 0.1278 58 H22 3.7110 -6.5997 -9.6543 H 1 noname 0.1278 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 6 7 2 12 7 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 16 2 17 12 17 2 18 13 18 2 19 14 18 1 20 15 19 2 21 15 17 1 22 16 20 1 23 18 21 1 24 19 22 1 25 20 23 1 26 20 22 2 27 21 24 1 28 21 25 1 29 21 26 1 30 23 27 2 31 23 28 1 32 24 29 3 33 27 30 1 34 28 31 2 35 30 32 1 36 30 33 2 37 31 33 1 38 32 34 2 39 33 35 1 40 34 36 1 41 34 35 1 42 8 37 1 43 8 38 1 44 8 39 1 45 9 40 1 46 10 41 1 47 12 42 1 48 13 43 1 49 14 44 1 50 16 45 1 51 19 46 1 52 22 47 1 53 25 48 1 54 25 49 1 55 25 50 1 56 26 51 1 57 26 52 1 58 26 53 1 59 27 54 1 60 28 55 1 61 31 56 1 62 36 57 1 63 36 58 1 @SUBSTRUCTURE 1 noname 1