@MOLECULE 89971376 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 1.6137 -2.3378 -4.8253 O.3 1 noname -0.2428 2 O2 0.6970 -4.7109 1.1670 O.2 1 noname -0.2968 3 N1 0.9552 1.4057 -6.0725 N.3 1 noname -0.3066 4 N2 2.8502 -2.1722 -2.9741 N.2 1 noname -0.2527 5 N3 3.0403 -2.3565 -1.7160 N.3 1 noname 0.0171 6 N4 1.6866 0.9953 5.1455 N.3 1 noname -0.0283 7 N5 0.4312 0.7255 5.0089 N.2 1 noname -0.2988 8 C1 0.4872 1.3149 -4.6542 C.3 1 noname 0.0156 9 C2 1.1427 0.1583 -6.8768 C.3 1 noname 0.0156 10 C3 0.3826 -1.0985 -6.3655 C.3 1 noname -0.0082 11 C4 0.8167 -0.0233 -3.9399 C.3 1 noname -0.0082 12 C5 0.5804 -1.3166 -4.8395 C.3 1 noname 0.0695 13 C6 0.7599 0.4284 -8.3333 C.3 1 noname -0.0470 14 C7 2.6287 -0.1857 -6.7573 C.3 1 noname -0.0470 15 C8 1.0687 2.4791 -3.8497 C.3 1 noname -0.0470 16 C9 -1.0398 1.3916 -4.7129 C.3 1 noname -0.0470 17 C10 1.8795 -2.7583 -3.5994 C.2 1 noname 0.0195 18 C11 1.0966 -3.6647 -2.9556 C.2 1 noname 0.0259 19 C12 1.2411 -3.8073 -1.6251 C.2 1 noname -0.0069 20 C13 2.1850 -3.0763 -0.9416 C.2 1 noname -0.0332 21 C14 2.2560 -3.0120 0.4059 C.2 1 noname 0.0295 22 C15 1.2379 -3.5935 1.3131 C.2 1 noname 0.0818 23 C16 3.2563 -2.2725 0.9858 C.2 1 noname -0.0132 24 C17 1.8456 -1.6935 2.7982 C.2 1 noname 0.0002 25 C18 0.9616 -2.6556 2.4106 C.2 1 noname 0.0427 26 C19 3.0581 -1.6272 2.1495 C.2 1 noname -0.0301 27 C20 1.5315 -0.7188 3.7557 C.2 1 noname 0.0102 28 C21 2.4167 0.1429 4.4132 C.2 1 noname -0.0708 29 C22 0.2675 -0.3193 4.1809 C.2 1 noname 0.0275 30 H1 0.2263 -0.1029 -3.0271 H 1 noname 0.0312 31 H2 1.8781 -0.0161 -3.6917 H 1 noname 0.0312 32 H3 -0.6804 -0.9937 -6.5827 H 1 noname 0.0312 33 H4 0.7337 -1.9686 -6.9204 H 1 noname 0.0312 34 H5 -0.3266 -1.7896 -4.4632 H 1 noname 0.0610 35 H6 0.3584 2.0564 -6.5871 H 1 noname 0.1232 36 H7 -1.4457 1.3303 -3.7032 H 1 noname 0.0249 37 H8 0.8966 -0.4805 -8.9194 H 1 noname 0.0249 38 H9 -0.2836 0.7393 -8.3831 H 1 noname 0.0249 39 H10 1.3941 1.2186 -8.7351 H 1 noname 0.0249 40 H11 -1.4225 0.5633 -5.3093 H 1 noname 0.0249 41 H12 -1.3389 2.3357 -5.1682 H 1 noname 0.0249 42 H13 0.7278 2.4130 -2.8166 H 1 noname 0.0249 43 H14 0.7353 3.4223 -4.2827 H 1 noname 0.0249 44 H15 2.1573 2.4316 -3.8769 H 1 noname 0.0249 45 H16 2.8385 -1.0925 -7.3246 H 1 noname 0.0249 46 H17 2.8814 -0.3462 -5.7092 H 1 noname 0.0249 47 H18 3.2250 0.6365 -7.1530 H 1 noname 0.0249 48 H19 0.4354 -4.2073 -3.4541 H 1 noname 0.0668 49 H20 0.6632 -4.4437 -1.1341 H 1 noname 0.0641 50 H21 3.2249 -1.5054 -1.2889 H 1 noname 0.1560 51 H22 4.1384 -2.2129 0.5403 H 1 noname 0.0631 52 H23 0.0972 -2.7258 2.8882 H 1 noname 0.0670 53 H24 3.7947 -1.0970 2.5450 H 1 noname 0.0629 54 H25 3.4344 0.1253 4.3470 H 1 noname 0.0813 55 H26 -0.6208 -0.7428 3.9126 H 1 noname 0.0863 56 H27 2.0471 1.7081 5.6957 H 1 noname 0.1747 @BOND 1 1 12 1 2 1 17 1 3 2 22 2 4 3 8 1 5 3 9 1 6 3 35 1 7 4 5 1 8 4 17 2 9 5 20 1 10 5 50 1 11 6 7 1 12 6 28 1 13 6 56 1 14 7 29 2 15 8 11 1 16 8 15 1 17 8 16 1 18 9 10 1 19 9 13 1 20 9 14 1 21 10 12 1 22 10 32 1 23 10 33 1 24 11 12 1 25 11 30 1 26 11 31 1 27 12 34 1 28 13 37 1 29 13 38 1 30 13 39 1 31 14 45 1 32 14 46 1 33 14 47 1 34 15 42 1 35 15 43 1 36 15 44 1 37 16 36 1 38 16 40 1 39 16 41 1 40 17 18 1 41 18 19 2 42 18 48 1 43 19 20 1 44 19 49 1 45 20 21 2 46 21 22 1 47 21 23 1 48 22 25 1 49 23 26 2 50 23 51 1 51 24 25 2 52 24 26 1 53 24 27 1 54 25 52 1 55 26 53 1 56 27 28 2 57 27 29 1 58 28 54 1 59 29 55 1 @SUBSTRUCTURE 1 noname 1