@MOLECULE 50398398 50 54 1 SMALL USER_CHARGES @ATOM 1 S1 1.5647 -0.5195 0.0964 S.3 1 noname -0.2092 2 C1 0.0980 -0.1854 -0.7944 C.2 1 noname 0.0059 3 C2 2.2257 1.1034 -0.0560 C.2 1 noname 0.0458 4 C3 -0.9821 -0.9857 -1.2182 C.2 1 noname 0.0747 5 C4 0.1217 1.1851 -1.1028 C.2 1 noname 0.0879 6 C5 1.2888 1.8823 -0.7630 C.2 1 noname 0.0495 7 C6 3.5613 1.6389 0.3099 C.3 1 noname 0.0972 8 N1 -1.9766 -0.3569 -1.8748 N.2 1 noname -0.2266 9 N2 -1.1373 -2.3024 -0.9619 N.3 1 noname -0.0827 10 N3 -0.9229 1.7338 -1.7390 N.2 1 noname -0.2353 11 C7 1.5665 3.2708 -1.2357 C.3 1 noname 0.0437 12 O1 3.9378 2.6256 -0.6952 O.3 1 noname -0.3695 13 C8 4.5834 0.5004 0.3148 C.3 1 noname -0.0310 14 C9 3.4328 2.3964 1.6330 C.3 1 noname -0.0310 15 C10 -1.9861 0.9862 -2.1283 C.2 1 noname 0.0812 16 C11 -0.5156 -3.3183 -1.7791 C.3 1 noname 0.0282 17 C12 -2.0489 -2.6511 0.0924 C.3 1 noname 0.0282 18 C13 2.9994 3.7313 -0.8335 C.3 1 noname 0.0521 19 C14 -3.0839 1.5880 -2.7923 C.2 1 noname 0.0076 20 C15 -1.5016 -4.4830 -2.1245 C.3 1 noname 0.0599 21 C16 -3.2094 -3.4868 -0.5117 C.3 1 noname 0.0599 22 C17 -3.1250 2.9874 -3.0643 C.2 1 noname 0.0471 23 C18 -4.2088 0.8283 -3.2240 C.2 1 noname 0.0471 24 O2 -2.8809 -4.2943 -1.6856 O.3 1 noname -0.3786 25 N4 -4.1911 3.5438 -3.7041 N.2 1 noname -0.2252 26 N5 -5.2537 1.4265 -3.8606 N.2 1 noname -0.2252 27 C19 -5.2594 2.7789 -4.1073 C.2 1 noname 0.0970 28 N6 -6.2979 3.3467 -4.7357 N.3 1 noname -0.0784 29 H1 1.5390 3.2207 -2.3242 H 1 noname 0.0340 30 H2 0.8623 3.9086 -0.7015 H 1 noname 0.0340 31 H3 4.8240 0.2325 1.3436 H 1 noname 0.0263 32 H4 4.1650 -0.3657 -0.1979 H 1 noname 0.0263 33 H5 5.4895 0.8234 -0.1979 H 1 noname 0.0263 34 H6 3.3531 1.6834 2.4536 H 1 noname 0.0263 35 H7 4.3127 3.0227 1.7800 H 1 noname 0.0263 36 H8 2.5411 3.0227 1.6079 H 1 noname 0.0263 37 H9 -0.2657 -2.8099 -2.7102 H 1 noname 0.0459 38 H10 0.2762 -3.7304 -1.1535 H 1 noname 0.0459 39 H11 -1.4837 -3.2915 0.7695 H 1 noname 0.0459 40 H12 -2.4589 -1.7067 0.4504 H 1 noname 0.0459 41 H13 3.3913 4.3256 -1.6589 H 1 noname 0.0570 42 H14 2.9314 4.1633 0.1650 H 1 noname 0.0570 43 H15 -1.5732 -4.5234 -3.2114 H 1 noname 0.0580 44 H16 -1.1642 -5.3572 -1.5678 H 1 noname 0.0580 45 H17 -3.4897 -4.2199 0.2447 H 1 noname 0.0580 46 H18 -3.9470 -2.7730 -0.8785 H 1 noname 0.0580 47 H19 -2.3137 3.6546 -2.7732 H 1 noname 0.0848 48 H20 -4.2722 -0.2476 -3.0616 H 1 noname 0.0848 49 H21 -6.2697 4.3281 -4.9725 H 1 noname 0.1273 50 H22 -7.1088 2.7931 -4.9725 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 1 13 7 13 1 14 7 14 1 15 8 15 2 16 9 16 1 17 9 17 1 18 10 15 1 19 11 18 1 20 12 18 1 21 15 19 1 22 16 20 1 23 17 21 1 24 19 22 2 25 19 23 1 26 20 24 1 27 21 24 1 28 22 25 1 29 23 26 2 30 25 27 2 31 26 27 1 32 27 28 1 33 11 29 1 34 11 30 1 35 13 31 1 36 13 32 1 37 13 33 1 38 14 34 1 39 14 35 1 40 14 36 1 41 16 37 1 42 16 38 1 43 17 39 1 44 17 40 1 45 18 41 1 46 18 42 1 47 20 43 1 48 20 44 1 49 21 45 1 50 21 46 1 51 22 47 1 52 23 48 1 53 28 49 1 54 28 50 1 @SUBSTRUCTURE 1 noname 1