@MOLECULE 50327902 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 3.2148 0.9640 -0.2072 O.2 1 noname -0.2618 2 C1 1.9708 1.0745 -0.1551 C.2 1 noname 0.1344 3 N1 1.1900 -0.0129 -0.2414 N.3 1 noname -0.0859 4 C2 1.3663 2.3611 -0.0030 C.2 1 noname 0.0874 5 C3 -0.1702 0.0539 -0.1900 C.2 1 noname 0.0838 6 C4 1.8008 -1.2749 -0.3912 C.3 1 noname 0.0184 7 N2 -0.0059 2.4141 0.0474 N.2 1 noname -0.1879 8 C5 2.1435 3.5610 0.0950 C.2 1 noname 0.0039 9 N3 -0.9014 -1.0866 -0.2833 N.2 1 noname -0.2177 10 C6 -0.7909 1.3261 -0.0388 C.2 1 noname 0.0329 11 C7 2.0687 -1.8789 0.9888 C.3 1 noname -0.0489 12 C8 3.1235 -1.1152 -1.1435 C.3 1 noname -0.0489 13 C9 1.4627 4.8225 0.2470 C.2 1 noname 0.0375 14 C10 3.5920 3.4903 0.0403 C.2 1 noname -0.0050 15 C11 -2.2660 -1.0379 -0.2336 C.2 1 noname 0.0863 16 C12 -2.1978 1.3644 0.0112 C.2 1 noname 0.0560 17 C13 2.2494 5.9972 0.3421 C.2 1 noname 0.0690 18 C14 4.3401 4.6748 0.1376 C.2 1 noname 0.0155 19 N4 -2.8712 0.1838 -0.0881 N.2 1 noname -0.2407 20 N5 -2.9958 -2.1580 -0.3249 N.3 1 noname -0.0800 21 C15 -2.9120 2.6285 0.1646 C.3 1 noname 0.0478 22 O2 1.6821 7.2138 0.4858 O.3 1 noname -0.2435 23 N6 3.6215 5.8455 0.2815 N.2 1 noname -0.2116 24 C16 1.4397 7.7772 -0.7949 C.3 1 noname 0.0440 25 H1 1.0862 -1.8713 -0.9583 H 1 noname 0.0471 26 H2 2.0550 -2.9665 0.9183 H 1 noname 0.0246 27 H3 3.0447 -1.5502 1.3460 H 1 noname 0.0246 28 H4 1.2973 -1.5502 1.6853 H 1 noname 0.0246 29 H5 3.9393 -1.0168 -0.4273 H 1 noname 0.0246 30 H6 3.2934 -1.9912 -1.7696 H 1 noname 0.0246 31 H7 3.0801 -0.2240 -1.7696 H 1 noname 0.0246 32 H8 0.3754 4.8868 0.2892 H 1 noname 0.0674 33 H9 4.1203 2.5438 -0.0744 H 1 noname 0.0645 34 H10 5.4295 4.6851 0.1030 H 1 noname 0.0840 35 H11 -4.0037 -2.1026 -0.3593 H 1 noname 0.1273 36 H12 -2.5380 -3.0576 -0.3593 H 1 noname 0.1273 37 H13 -3.0366 2.8490 1.2248 H 1 noname 0.0296 38 H14 -2.3415 3.4278 -0.3082 H 1 noname 0.0296 39 H15 -3.8912 2.5522 -0.3082 H 1 noname 0.0296 40 H16 1.3018 6.9781 -1.5232 H 1 noname 0.0535 41 H17 0.5411 8.3930 -0.7567 H 1 noname 0.0535 42 H18 2.2900 8.3930 -1.0878 H 1 noname 0.0535 @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 2 9 5 10 1 10 6 11 1 11 6 12 1 12 7 10 1 13 8 13 2 14 8 14 1 15 9 15 1 16 10 16 2 17 13 17 1 18 14 18 2 19 15 19 2 20 15 20 1 21 16 21 1 22 16 19 1 23 17 22 1 24 17 23 2 25 18 23 1 26 22 24 1 27 6 25 1 28 11 26 1 29 11 27 1 30 11 28 1 31 12 29 1 32 12 30 1 33 12 31 1 34 13 32 1 35 14 33 1 36 18 34 1 37 20 35 1 38 20 36 1 39 21 37 1 40 21 38 1 41 21 39 1 42 24 40 1 43 24 41 1 44 24 42 1 @SUBSTRUCTURE 1 noname 1