@MOLECULE 127468 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 6.7525 0.0445 1.6250 O.2 1 noname -0.2509 2 C1 5.5260 0.2852 1.6439 C.2 1 noname 0.1315 3 N1 4.8920 1.1531 0.8085 N.3 1 noname -0.0966 4 N2 4.6460 -0.2776 2.4934 N.3 1 noname -0.1028 5 C2 3.5825 1.1521 1.1448 C.2 1 noname 0.0661 6 C3 5.4452 1.9085 -0.2886 C.3 1 noname 0.0261 7 C4 3.4564 0.2722 2.2277 C.2 1 noname 0.0538 8 C5 4.9241 -1.2547 3.4712 C.3 1 noname 0.0008 9 C6 2.4530 1.8051 0.6100 C.2 1 noname 0.0541 10 C7 5.6928 3.4206 0.0611 C.3 1 noname -0.0232 11 C8 6.5401 1.1731 -1.1322 C.3 1 noname -0.0232 12 C9 2.2316 0.0890 2.8942 C.2 1 noname 0.0380 13 N3 2.4452 2.5420 -0.5379 N.2 1 noname -0.2181 14 C10 1.2191 1.6203 1.3114 C.2 1 noname 0.0265 15 C11 7.0124 4.0183 -0.5133 C.3 1 noname 0.0073 16 C12 7.9565 1.5939 -0.6410 C.3 1 noname 0.0073 17 N4 1.1660 0.8017 2.4107 N.2 1 noname -0.2298 18 C13 1.2992 3.1046 -1.0329 C.2 1 noname 0.0258 19 C14 0.0423 2.2273 0.8419 C.2 1 noname 0.0047 20 N5 8.1738 3.0727 -0.5765 N.3 1 noname -0.0711 21 C15 1.3649 3.8192 -2.2448 C.2 1 noname -0.0327 22 C16 0.0745 2.9782 -0.3357 C.2 1 noname -0.0030 23 C17 9.4228 3.5582 -0.5751 C.2 1 noname 0.0404 24 C18 2.5803 4.5010 -2.6029 C.2 1 noname 0.0177 25 C19 0.2311 3.8749 -3.1370 C.2 1 noname -0.0196 26 O2 10.3971 2.7768 -0.6275 O.2 1 noname -0.2964 27 C20 9.6456 4.9997 -0.5123 C.3 1 noname 0.0097 28 N6 2.5887 5.1872 -3.7961 N.2 1 noname -0.2621 29 C21 0.2667 4.5981 -4.3577 C.2 1 noname -0.0298 30 C22 1.4959 5.2476 -4.6476 C.2 1 noname 0.0300 31 N7 1.6039 5.9449 -5.7868 N.3 1 noname -0.1185 32 H1 4.5792 1.8850 -0.9502 H 1 noname 0.0477 33 H2 4.8007 -0.8210 4.4636 H 1 noname 0.0404 34 H3 4.2373 -2.0928 3.3529 H 1 noname 0.0404 35 H4 5.9493 -1.6055 3.3529 H 1 noname 0.0404 36 H5 4.8884 3.9728 -0.4247 H 1 noname 0.0296 37 H6 5.8039 3.4599 1.1447 H 1 noname 0.0296 38 H7 6.4400 0.1089 -0.9192 H 1 noname 0.0296 39 H8 6.4451 1.5353 -2.1559 H 1 noname 0.0296 40 H9 2.1132 -0.5769 3.7490 H 1 noname 0.0857 41 H10 6.8052 4.2720 -1.5529 H 1 noname 0.0436 42 H11 7.3252 4.7945 0.1852 H 1 noname 0.0436 43 H12 8.0403 1.2523 0.3907 H 1 noname 0.0436 44 H13 8.6625 1.2387 -1.3917 H 1 noname 0.0436 45 H14 -0.8933 2.1160 1.3899 H 1 noname 0.0646 46 H15 -0.8350 3.4543 -0.7020 H 1 noname 0.0646 47 H16 3.4766 4.4977 -1.9826 H 1 noname 0.0847 48 H17 -0.6885 3.3499 -2.8787 H 1 noname 0.0631 49 H18 9.6943 5.3148 0.5300 H 1 noname 0.0324 50 H19 10.5839 5.2443 -1.0101 H 1 noname 0.0324 51 H20 8.8249 5.5162 -1.0101 H 1 noname 0.0324 52 H21 -0.5919 4.6511 -5.0271 H 1 noname 0.0656 53 H22 0.7737 6.2077 -6.2986 H 1 noname 0.1257 54 H23 2.5153 6.2077 -6.1336 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 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 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 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 2 30 23 27 1 31 24 28 1 32 25 29 2 33 28 30 2 34 29 30 1 35 30 31 1 36 6 32 1 37 8 33 1 38 8 34 1 39 8 35 1 40 10 36 1 41 10 37 1 42 11 38 1 43 11 39 1 44 12 40 1 45 15 41 1 46 15 42 1 47 16 43 1 48 16 44 1 49 19 45 1 50 22 46 1 51 24 47 1 52 25 48 1 53 27 49 1 54 27 50 1 55 27 51 1 56 29 52 1 57 31 53 1 58 31 54 1 @SUBSTRUCTURE 1 noname 1