@MOLECULE 115903 73 77 1 SMALL USER_CHARGES @ATOM 1 O1 2.5257 2.5134 0.0528 O.2 1 noname -0.2922 2 C1 1.3882 2.6679 -0.4420 C.2 1 noname 0.0266 3 N1 1.1902 3.6620 -1.5460 N.3 1 noname -0.0656 4 C2 0.2574 1.8697 0.0678 C.2 1 noname 0.0246 5 C3 2.1685 4.7811 -1.4485 C.3 1 noname 0.0076 6 C4 -0.1757 4.1188 -1.9684 C.3 1 noname 0.0076 7 C5 -0.0073 0.5954 -0.5163 C.2 1 noname 0.0465 8 C6 -0.5190 2.4092 1.1352 C.2 1 noname -0.0019 9 C7 1.7438 5.8988 -0.4529 C.3 1 noname -0.0241 10 C8 -0.8101 5.1902 -1.0408 C.3 1 noname -0.0241 11 O2 0.7771 0.1046 -1.4993 O.3 1 noname -0.2683 12 C9 -1.1212 -0.1415 -0.0325 C.2 1 noname 0.0106 13 C10 -1.6358 1.6680 1.6109 C.2 1 noname -0.0298 14 C11 0.1999 6.2160 -0.4059 C.3 1 noname 0.0123 15 C12 1.8355 -0.6502 -0.9279 C.3 1 noname 0.0423 16 C13 -1.9461 0.3835 1.0260 C.2 1 noname -0.0055 17 N2 -0.2648 6.5340 0.9844 N.3 1 noname -0.2956 18 C14 -3.0934 -0.3661 1.4871 C.2 1 noname 0.0476 19 C15 0.1074 7.9198 1.4433 C.3 1 noname 0.0222 20 C16 -0.2547 5.4083 1.9930 C.3 1 noname 0.0222 21 N3 -4.1399 0.4049 1.9462 N.2 1 noname -0.2225 22 C17 -3.2351 -1.7971 1.4966 C.2 1 noname 0.0404 23 C18 0.4223 8.0206 2.9677 C.3 1 noname 0.0595 24 C19 0.9614 5.5108 2.9442 C.3 1 noname 0.0595 25 C20 -5.3141 -0.0994 2.4157 C.2 1 noname 0.0454 26 C21 -2.3608 -2.7167 1.1167 C.1 1 noname -0.0101 27 C22 -4.4577 -2.2962 1.9824 C.2 1 noname 0.0369 28 O3 1.1416 6.8537 3.4942 O.3 1 noname -0.3786 29 N4 -5.4379 -1.4597 2.4170 N.2 1 noname -0.2312 30 C23 -1.5893 -3.5806 0.7765 C.1 1 noname -0.0269 31 C24 -4.6781 -3.7389 2.0205 C.3 1 noname 0.0467 32 C25 -0.7281 -4.5220 0.3982 C.2 1 noname -0.0258 33 C26 -4.9372 -4.1773 3.4633 C.3 1 noname -0.0597 34 C27 0.5198 -4.1510 -0.1929 C.2 1 noname 0.0129 35 C28 -1.0195 -5.9148 0.5708 C.2 1 noname -0.0243 36 N5 1.3781 -5.1694 -0.5659 N.2 1 noname -0.2633 37 C29 -0.1192 -6.9486 0.1786 C.2 1 noname -0.0315 38 C30 1.1045 -6.5107 -0.4031 C.2 1 noname 0.0173 39 N6 2.0066 -7.4189 -0.7994 N.3 1 noname -0.1209 40 H1 3.0747 4.3299 -1.0445 H 1 noname 0.0436 41 H2 2.1802 5.2334 -2.4402 H 1 noname 0.0436 42 H3 -0.0269 4.5991 -2.9354 H 1 noname 0.0436 43 H4 -0.8066 3.2333 -1.8910 H 1 noname 0.0436 44 H5 -0.2634 3.3712 1.5795 H 1 noname 0.0631 45 H6 1.9965 5.5129 0.5347 H 1 noname 0.0296 46 H7 2.2211 6.8066 -0.8218 H 1 noname 0.0296 47 H8 -1.4625 5.7780 -1.6865 H 1 noname 0.0296 48 H9 -1.2305 4.6321 -0.2042 H 1 noname 0.0296 49 H10 -1.3435 -1.1126 -0.4748 H 1 noname 0.0657 50 H11 -2.2467 2.0796 2.4143 H 1 noname 0.0629 51 H12 0.1395 7.1114 -1.0246 H 1 noname 0.0468 52 H13 1.7697 -0.6032 0.1591 H 1 noname 0.0535 53 H14 1.7580 -1.6879 -1.2521 H 1 noname 0.0535 54 H15 2.7914 -0.2387 -1.2521 H 1 noname 0.0535 55 H16 1.0348 8.1531 0.9203 H 1 noname 0.0454 56 H17 -0.7826 8.5251 1.2711 H 1 noname 0.0454 57 H18 -1.1456 5.5475 2.6054 H 1 noname 0.0454 58 H19 -0.1271 4.4918 1.4170 H 1 noname 0.0454 59 H20 1.1127 8.8541 3.0970 H 1 noname 0.0579 60 H21 -0.5331 8.0180 3.4923 H 1 noname 0.0579 61 H22 0.7476 4.8795 3.8066 H 1 noname 0.0579 62 H23 1.8533 5.3301 2.3443 H 1 noname 0.0579 63 H24 -6.1128 0.5514 2.7716 H 1 noname 0.1061 64 H25 -5.5914 -3.9178 1.4531 H 1 noname 0.0329 65 H26 -3.7404 -4.1939 1.7016 H 1 noname 0.0329 66 H27 -4.9466 -5.2660 3.5161 H 1 noname 0.0234 67 H28 -4.1487 -3.7891 4.1081 H 1 noname 0.0234 68 H29 -5.9007 -3.7891 3.7936 H 1 noname 0.0234 69 H30 0.8108 -3.1132 -0.3558 H 1 noname 0.0853 70 H31 -1.9699 -6.2011 1.0213 H 1 noname 0.0637 71 H32 -0.3512 -8.0049 0.3146 H 1 noname 0.0656 72 H33 1.7260 -8.3776 -0.9487 H 1 noname 0.1257 73 H34 2.9671 -7.1448 -0.9487 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 14 1 15 11 15 1 16 12 16 2 17 13 16 1 18 14 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 1 28 22 27 2 29 23 28 1 30 24 28 1 31 25 29 2 32 26 30 3 33 27 31 1 34 27 29 1 35 30 32 1 36 31 33 1 37 32 34 2 38 32 35 1 39 34 36 1 40 35 37 2 41 36 38 2 42 37 38 1 43 38 39 1 44 5 40 1 45 5 41 1 46 6 42 1 47 6 43 1 48 8 44 1 49 9 45 1 50 9 46 1 51 10 47 1 52 10 48 1 53 12 49 1 54 13 50 1 55 14 51 1 56 15 52 1 57 15 53 1 58 15 54 1 59 19 55 1 60 19 56 1 61 20 57 1 62 20 58 1 63 23 59 1 64 23 60 1 65 24 61 1 66 24 62 1 67 25 63 1 68 31 64 1 69 31 65 1 70 33 66 1 71 33 67 1 72 33 68 1 73 34 69 1 74 35 70 1 75 37 71 1 76 39 72 1 77 39 73 1 @SUBSTRUCTURE 1 noname 1