@MOLECULE 127398 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 6.7754 0.0915 1.6272 O.2 1 noname -0.2509 2 C1 5.5513 0.3415 1.6659 C.2 1 noname 0.1315 3 N1 4.9056 1.1575 0.7896 N.3 1 noname -0.0966 4 N2 4.7011 -0.1616 2.5798 N.3 1 noname -0.1028 5 C2 3.6113 1.1685 1.1654 C.2 1 noname 0.0662 6 C3 5.4505 1.8694 -0.3478 C.3 1 noname 0.0261 7 C4 3.5062 0.3639 2.3033 C.2 1 noname 0.0538 8 C5 5.0106 -1.0621 3.6197 C.3 1 noname 0.0008 9 C6 2.4717 1.7883 0.6322 C.2 1 noname 0.0551 10 C7 5.7010 3.3946 -0.0488 C.3 1 noname -0.0232 11 C8 6.5347 1.0914 -1.1779 C.3 1 noname -0.0232 12 C9 2.2859 0.2099 2.9899 C.2 1 noname 0.0381 13 N3 2.4402 2.4752 -0.5362 N.2 1 noname -0.2133 14 C10 1.2507 1.6364 1.3576 C.2 1 noname 0.0304 15 C11 6.9964 3.9649 -0.6915 C.3 1 noname 0.0073 16 C12 7.9503 1.5403 -0.7366 C.3 1 noname 0.0073 17 N4 1.2178 0.8764 2.4856 N.2 1 noname -0.2293 18 C13 1.2796 3.0203 -1.0330 C.2 1 noname 0.0274 19 C14 0.0462 2.2159 0.9235 C.2 1 noname 0.0059 20 N5 8.1667 3.0265 -0.7263 N.3 1 noname -0.0616 21 C15 1.3095 3.6725 -2.3017 C.2 1 noname 0.0192 22 C16 0.0562 2.9219 -0.2866 C.2 1 noname 0.0014 23 C17 9.4132 3.5176 -0.7483 C.2 1 noname 0.0550 24 C18 2.4760 4.3470 -2.7627 C.2 1 noname 0.0454 25 C19 0.1944 3.7029 -3.2045 C.2 1 noname 0.0454 26 O2 10.3911 2.7396 -0.7772 O.2 1 noname -0.2863 27 C20 9.6292 4.9616 -0.7384 C.3 1 noname 0.1200 28 N6 2.4927 4.9802 -3.9744 N.2 1 noname -0.1854 29 N7 0.2453 4.3547 -4.4024 N.2 1 noname -0.1854 30 O3 10.3861 5.3191 0.4087 O.3 1 noname -0.3753 31 C21 1.3918 4.9973 -4.7953 C.2 1 noname 0.1257 32 C22 10.5961 6.7234 0.4183 C.3 1 noname 0.0362 33 O4 1.4375 5.6419 -5.9806 O.3 1 noname -0.2089 34 C23 1.0283 6.9899 -5.8023 C.3 1 noname 0.0456 35 H1 4.5866 1.8306 -1.0113 H 1 noname 0.0477 36 H2 4.9031 -2.0849 3.2585 H 1 noname 0.0404 37 H3 6.0369 -0.8988 3.9483 H 1 noname 0.0404 38 H4 4.3309 -0.8988 4.4560 H 1 noname 0.0404 39 H5 4.8795 3.9326 -0.5218 H 1 noname 0.0296 40 H6 5.8527 3.4689 1.0281 H 1 noname 0.0296 41 H7 6.4462 0.0387 -0.9095 H 1 noname 0.0296 42 H8 6.4221 1.4002 -2.2171 H 1 noname 0.0296 43 H9 2.1718 -0.4052 3.8825 H 1 noname 0.0857 44 H10 6.7589 4.1519 -1.7388 H 1 noname 0.0436 45 H11 7.3175 4.7859 -0.0505 H 1 noname 0.0436 46 H12 8.0569 1.2324 0.3036 H 1 noname 0.0436 47 H13 8.6392 1.1601 -1.4909 H 1 noname 0.0436 48 H14 -0.8689 2.1207 1.5081 H 1 noname 0.0646 49 H15 -0.8661 3.3836 -0.6390 H 1 noname 0.0646 50 H16 3.3882 4.3799 -2.1671 H 1 noname 0.0848 51 H17 -0.7443 3.2026 -2.9668 H 1 noname 0.0848 52 H18 10.2500 5.2016 -1.6015 H 1 noname 0.0664 53 H19 8.6538 5.4336 -0.6205 H 1 noname 0.0664 54 H20 10.6488 7.0759 1.4484 H 1 noname 0.0529 55 H21 11.5306 6.9546 -0.0931 H 1 noname 0.0529 56 H22 9.7702 7.2179 -0.0931 H 1 noname 0.0529 57 H23 0.9610 7.2114 -4.7372 H 1 noname 0.0536 58 H24 1.7564 7.6551 -6.2665 H 1 noname 0.0536 59 H25 0.0532 7.1380 -6.2665 H 1 noname 0.0536 @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 27 30 1 34 28 31 2 35 29 31 1 36 30 32 1 37 31 33 1 38 33 34 1 39 6 35 1 40 8 36 1 41 8 37 1 42 8 38 1 43 10 39 1 44 10 40 1 45 11 41 1 46 11 42 1 47 12 43 1 48 15 44 1 49 15 45 1 50 16 46 1 51 16 47 1 52 19 48 1 53 22 49 1 54 24 50 1 55 25 51 1 56 27 52 1 57 27 53 1 58 32 54 1 59 32 55 1 60 32 56 1 61 34 57 1 62 34 58 1 63 34 59 1 @SUBSTRUCTURE 1 noname 1