@MOLECULE 213785 61 66 1 SMALL USER_CHARGES @ATOM 1 O1 -3.4010 -2.7442 -3.2161 O.2 1 noname -0.2687 2 C1 -2.3879 -2.0853 -2.8965 C.2 1 noname 0.0556 3 N1 -1.4067 -2.4949 -1.8818 N.3 1 noname -0.1056 4 N2 -2.0083 -0.7863 -3.4848 N.3 1 noname -0.0437 5 C2 -1.2153 -1.4715 -0.8676 C.2 1 noname 0.0536 6 C3 -0.7682 -3.7830 -2.0651 C.2 1 noname -0.0156 7 C4 -2.1105 0.2838 -2.4750 C.3 1 noname 0.0351 8 C5 -1.6051 -0.5953 -4.8223 C.3 1 noname -0.0041 9 C6 -0.7970 -1.6556 0.4950 C.2 1 noname 0.0535 10 C7 -1.4922 -0.0873 -1.1880 C.2 1 noname 0.0308 11 C8 0.2567 -4.2519 -1.1627 C.2 1 noname -0.0245 12 C9 -1.0885 -4.7028 -3.1586 C.2 1 noname -0.0245 13 N3 -0.6442 -2.8528 1.1058 N.2 1 noname -0.2162 14 C10 -0.5437 -0.5109 1.3180 C.2 1 noname 0.0316 15 C11 -1.2711 1.0028 -0.3329 C.2 1 noname 0.0230 16 C12 0.8797 -5.5386 -1.2585 C.2 1 noname -0.0414 17 C13 -0.4814 -5.9917 -3.3144 C.2 1 noname -0.0414 18 C14 -0.2000 -3.0091 2.3922 C.2 1 noname 0.0261 19 N4 -0.7770 0.7400 0.8938 N.2 1 noname -0.2322 20 C15 -0.0634 -0.5966 2.6479 C.2 1 noname 0.0062 21 C16 0.4858 -6.3830 -2.3403 C.2 1 noname -0.0400 22 C17 -0.0601 -4.3309 2.9210 C.2 1 noname -0.0027 23 C18 0.1111 -1.8662 3.1899 C.2 1 noname -0.0009 24 C19 1.0985 -7.7032 -2.4551 C.3 1 noname 0.0766 25 C20 -0.9223 -5.3717 2.4644 C.2 1 noname 0.0165 26 C21 0.9403 -4.6527 3.9159 C.2 1 noname -0.0083 27 C22 0.3551 -8.6105 -1.7630 C.1 1 noname 0.0683 28 C23 2.5155 -7.6596 -1.8795 C.3 1 noname -0.0426 29 C24 1.1589 -8.1110 -3.9285 C.3 1 noname -0.0426 30 N5 -0.7532 -6.6138 3.0020 N.2 1 noname -0.2409 31 C25 1.0962 -5.9377 4.4731 C.2 1 noname 0.0072 32 N6 -0.2716 -9.3753 -1.1796 N.1 1 noname -0.1923 33 C26 0.1998 -6.9132 3.9660 C.2 1 noname 0.0346 34 C27 2.3264 -6.3264 4.9904 C.2 1 noname -0.0389 35 C28 0.2992 -8.2207 4.4273 C.2 1 noname -0.0151 36 C29 2.6782 -7.6710 5.0109 C.2 1 noname -0.0590 37 C30 1.5824 -8.6232 4.9501 C.2 1 noname -0.0514 38 H1 -1.5269 1.1197 -2.8607 H 1 noname 0.0487 39 H2 -3.1746 0.4087 -2.2741 H 1 noname 0.0487 40 H3 -1.4610 -1.5642 -5.3003 H 1 noname 0.0399 41 H4 -2.3734 -0.0369 -5.3572 H 1 noname 0.0399 42 H5 -0.6692 -0.0369 -4.8434 H 1 noname 0.0399 43 H6 0.5808 -3.5923 -0.3578 H 1 noname 0.0639 44 H7 -1.8267 -4.4091 -3.9049 H 1 noname 0.0639 45 H8 -1.4792 2.0345 -0.6164 H 1 noname 0.0843 46 H9 1.6266 -5.8636 -0.5341 H 1 noname 0.0626 47 H10 -0.7453 -6.6495 -4.1425 H 1 noname 0.0626 48 H11 0.1656 0.2906 3.2384 H 1 noname 0.0646 49 H12 0.4811 -1.9627 4.2106 H 1 noname 0.0646 50 H13 -1.6995 -5.2201 1.7153 H 1 noname 0.0846 51 H14 1.6203 -3.8772 4.2684 H 1 noname 0.0637 52 H15 2.4655 -7.6612 -0.7906 H 1 noname 0.0250 53 H16 3.0725 -8.5329 -2.2189 H 1 noname 0.0250 54 H17 3.0178 -6.7538 -2.2189 H 1 noname 0.0250 55 H18 1.1621 -9.1984 -4.0047 H 1 noname 0.0250 56 H19 0.2896 -7.7126 -4.4517 H 1 noname 0.0250 57 H20 2.0681 -7.7126 -4.3788 H 1 noname 0.0250 58 H21 3.0151 -5.5768 5.3801 H 1 noname 0.0629 59 H22 -0.5660 -8.8821 4.3824 H 1 noname 0.0645 60 H23 3.7287 -7.9557 5.0698 H 1 noname 0.0622 61 H24 1.7239 -9.6461 5.2990 H 1 noname 0.0623 @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 1 9 5 10 2 10 6 11 2 11 6 12 1 12 7 10 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 1 20 14 20 2 21 15 19 2 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 2 26 20 23 1 27 21 24 1 28 22 25 1 29 22 26 2 30 24 27 1 31 24 28 1 32 24 29 1 33 25 30 2 34 26 31 1 35 27 32 3 36 30 33 1 37 31 34 2 38 31 33 1 39 33 35 2 40 34 36 1 41 35 37 1 42 36 37 2 43 7 38 1 44 7 39 1 45 8 40 1 46 8 41 1 47 8 42 1 48 11 43 1 49 12 44 1 50 15 45 1 51 16 46 1 52 17 47 1 53 20 48 1 54 23 49 1 55 25 50 1 56 26 51 1 57 28 52 1 58 28 53 1 59 28 54 1 60 29 55 1 61 29 56 1 62 29 57 1 63 34 58 1 64 35 59 1 65 36 60 1 66 37 61 1 @SUBSTRUCTURE 1 noname 1