@MOLECULE 127423 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 6.7556 0.0603 1.5329 O.2 1 noname -0.2509 2 C1 5.5284 0.2918 1.5856 C.2 1 noname 0.1315 3 N1 4.8669 1.1624 0.7747 N.3 1 noname -0.0966 4 N2 4.6745 -0.2849 2.4524 N.3 1 noname -0.1028 5 C2 3.5665 1.1488 1.1445 C.2 1 noname 0.0661 6 C3 5.3862 1.9314 -0.3294 C.3 1 noname 0.0261 7 C4 3.4747 0.2585 2.2223 C.2 1 noname 0.0538 8 C5 4.9847 -1.2685 3.4138 C.3 1 noname 0.0008 9 C6 2.4190 1.7982 0.6449 C.2 1 noname 0.0541 10 C7 5.6321 3.4422 0.0274 C.3 1 noname -0.0231 11 C8 6.4642 1.2116 -1.2076 C.3 1 noname -0.0231 12 C9 2.2688 0.0605 2.9184 C.2 1 noname 0.0380 13 N3 2.3764 2.5452 -0.4958 N.2 1 noname -0.2180 14 C10 1.2049 1.5982 1.3761 C.2 1 noname 0.0266 15 C11 6.9321 4.0546 -0.5754 C.3 1 noname 0.0086 16 C12 7.8898 1.6383 -0.7492 C.3 1 noname 0.0086 17 N4 1.1860 0.7696 2.4690 N.2 1 noname -0.2298 18 C13 1.2140 3.1037 -0.9560 C.2 1 noname 0.0258 19 C14 0.0122 2.2008 0.9425 C.2 1 noname 0.0047 20 N5 8.0982 3.1180 -0.6769 N.3 1 noname -0.0642 21 C15 1.2433 3.8295 -2.1627 C.2 1 noname -0.0312 22 C16 0.0086 2.9622 -0.2287 C.2 1 noname -0.0029 23 C17 9.3433 3.6126 -0.7033 C.2 1 noname -0.0403 24 C18 2.4443 4.5233 -2.5457 C.2 1 noname 0.0183 25 C19 0.0866 3.8848 -3.0249 C.2 1 noname -0.0189 26 O2 10.3214 2.8389 -0.7879 O.2 1 noname -0.2936 27 N6 9.5398 4.9366 -0.6391 N.3 1 noname -0.0820 28 N7 2.4170 5.2200 -3.7325 N.2 1 noname -0.2592 29 C20 0.0855 4.6190 -4.2395 C.2 1 noname -0.0270 30 C21 1.3023 5.2799 -4.5551 C.2 1 noname 0.0324 31 N8 1.3758 5.9881 -5.6903 N.3 1 noname -0.1027 32 C22 2.3948 5.4593 -6.5089 C.3 1 noname -0.0073 33 C23 1.6676 7.3337 -5.3868 C.3 1 noname -0.0073 34 H1 4.5036 1.9074 -0.9687 H 1 noname 0.0477 35 H2 4.8539 -0.8537 4.4132 H 1 noname 0.0404 36 H3 4.3212 -2.1238 3.2857 H 1 noname 0.0404 37 H4 6.0188 -1.5885 3.2857 H 1 noname 0.0404 38 H5 4.8115 3.9928 -0.4325 H 1 noname 0.0296 39 H6 5.7708 3.4727 1.1081 H 1 noname 0.0296 40 H7 6.3771 0.1448 -1.0016 H 1 noname 0.0296 41 H8 6.3402 1.5821 -2.2251 H 1 noname 0.0296 42 H9 2.1772 -0.6138 3.7700 H 1 noname 0.0857 43 H10 6.6964 4.3159 -1.6070 H 1 noname 0.0436 44 H11 7.2573 4.8268 0.1218 H 1 noname 0.0436 45 H12 8.0025 1.2882 0.2768 H 1 noname 0.0436 46 H13 8.5786 1.2949 -1.5210 H 1 noname 0.0436 47 H14 -0.9082 2.0778 1.5134 H 1 noname 0.0646 48 H15 -0.9133 3.4350 -0.5671 H 1 noname 0.0646 49 H16 3.3563 4.5211 -1.9488 H 1 noname 0.0847 50 H17 -0.8224 3.3508 -2.7477 H 1 noname 0.0631 51 H18 10.4791 5.3071 -0.6149 H 1 noname 0.1285 52 H19 8.7487 5.5640 -0.6149 H 1 noname 0.1285 53 H20 -0.7904 4.6716 -4.8861 H 1 noname 0.0656 54 H21 3.1870 5.0482 -5.8831 H 1 noname 0.0398 55 H22 1.9827 4.6705 -7.1382 H 1 noname 0.0398 56 H23 2.8025 6.2504 -7.1382 H 1 noname 0.0398 57 H24 1.6959 7.4643 -4.3050 H 1 noname 0.0398 58 H25 2.6360 7.6000 -5.8103 H 1 noname 0.0398 59 H26 0.8964 7.9772 -5.8103 H 1 noname 0.0398 @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 31 32 1 37 31 33 1 38 6 34 1 39 8 35 1 40 8 36 1 41 8 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 15 43 1 48 15 44 1 49 16 45 1 50 16 46 1 51 19 47 1 52 22 48 1 53 24 49 1 54 25 50 1 55 27 51 1 56 27 52 1 57 29 53 1 58 32 54 1 59 32 55 1 60 32 56 1 61 33 57 1 62 33 58 1 63 33 59 1 @SUBSTRUCTURE 1 noname 1