@MOLECULE 119057583 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5037 -5.6893 3.4049 O.3 1 noname -0.2040 2 O2 -0.6601 -5.9187 1.3293 O.2 1 noname -0.2525 3 O3 -5.0381 -6.5896 3.4343 O.3 1 noname -0.3909 4 N1 0.8412 -2.5377 0.4344 N.3 1 noname -0.3016 5 N2 -2.7402 2.2174 -0.0137 N.3 1 noname -0.0773 6 C1 -0.7820 -1.4804 2.0035 C.3 1 noname 0.0013 7 C2 -0.4610 -1.8220 0.4937 C.3 1 noname 0.0204 8 C3 -1.0589 -2.8212 2.7390 C.3 1 noname -0.0314 9 C4 -0.3892 -0.5836 -0.4566 C.3 1 noname 0.0257 10 C5 0.0034 -3.9199 2.5004 C.3 1 noname 0.0584 11 C6 -1.7986 -0.4119 2.2092 C.2 1 noname -0.0307 12 C7 0.9278 -3.7781 1.2553 C.3 1 noname 0.0105 13 C8 -1.9893 0.4810 1.1286 C.2 1 noname -0.0265 14 C9 -1.3904 0.4383 -0.1023 C.2 1 noname -0.0317 15 C10 -2.8064 1.6059 1.1845 C.2 1 noname -0.0843 16 C11 -1.8890 1.5293 -0.8211 C.2 1 noname -0.1196 17 C12 1.1622 -2.8509 -0.9572 C.3 1 noname -0.0130 18 C13 -2.5051 -0.1078 3.4170 C.2 1 noname -0.0477 19 C14 -0.7470 -5.2454 2.3788 C.2 1 noname 0.1429 20 C15 -3.4423 3.3858 -0.3740 C.3 1 noname -0.0592 21 C16 -3.4947 1.9002 2.3928 C.2 1 noname -0.0422 22 C17 -3.3502 1.0339 3.5231 C.2 1 noname -0.0489 23 C18 -4.7954 3.0025 -0.9764 C.3 1 noname -0.0464 24 C19 -2.6294 4.1718 -1.4048 C.3 1 noname -0.0464 25 C20 -2.6476 -6.4907 3.1487 C.3 1 noname 0.0821 26 C21 -3.8942 -5.7882 3.6905 C.3 1 noname 0.0753 27 C22 -3.7461 -5.5781 5.1988 C.3 1 noname -0.0367 28 H1 0.1377 -1.0653 2.4179 H 1 noname 0.0369 29 H2 -1.2479 -2.4611 0.0745 H 1 noname 0.0476 30 H3 -2.0410 -3.1969 2.4520 H 1 noname 0.0282 31 H4 -1.1514 -2.6342 3.8088 H 1 noname 0.0282 32 H5 -0.5474 -0.9058 -1.4858 H 1 noname 0.0333 33 H6 0.5870 -0.1000 -0.4219 H 1 noname 0.0333 34 H7 0.6240 -3.9842 3.3883 H 1 noname 0.0422 35 H8 0.8063 -4.6491 0.6114 H 1 noname 0.0438 36 H9 1.9659 -3.9033 1.5633 H 1 noname 0.0438 37 H10 -1.6547 1.7680 -1.7847 H 1 noname 0.0794 38 H11 2.1166 -3.3755 -1.0007 H 1 noname 0.0394 39 H12 0.3802 -3.4837 -1.3768 H 1 noname 0.0394 40 H13 1.2290 -1.9268 -1.5314 H 1 noname 0.0394 41 H14 -2.4005 -0.7249 4.2224 H 1 noname 0.0625 42 H15 -3.6001 4.0024 0.5109 H 1 noname 0.0503 43 H16 -4.0899 2.7262 2.4543 H 1 noname 0.0642 44 H17 -3.8456 1.2314 4.3925 H 1 noname 0.0623 45 H18 -5.3382 3.9057 -1.2550 H 1 noname 0.0249 46 H19 -5.3745 2.4426 -0.2420 H 1 noname 0.0249 47 H20 -3.1722 5.0751 -1.6834 H 1 noname 0.0249 48 H21 -2.4716 3.5552 -2.2897 H 1 noname 0.0249 49 H22 -1.6654 4.4449 -0.9757 H 1 noname 0.0249 50 H23 -4.6376 2.3859 -1.8613 H 1 noname 0.0249 51 H24 -2.7531 -6.6404 2.0742 H 1 noname 0.0600 52 H25 -2.5321 -7.4565 3.6405 H 1 noname 0.0600 53 H26 -4.0096 -4.8224 3.1987 H 1 noname 0.0621 54 H27 -2.8680 -4.9629 5.3954 H 1 noname 0.0257 55 H28 -4.6342 -5.0777 5.5848 H 1 noname 0.0257 56 H29 -3.6306 -6.5439 5.6906 H 1 noname 0.0257 57 H30 -5.1329 -6.7243 2.4682 H 1 noname 0.2105 @BOND 1 1 19 1 2 1 25 1 3 2 19 2 4 3 26 1 5 3 57 1 6 4 7 1 7 4 12 1 8 4 17 1 9 5 15 1 10 5 16 1 11 5 20 1 12 6 7 1 13 6 8 1 14 6 11 1 15 6 28 1 16 7 9 1 17 7 29 1 18 8 10 1 19 8 30 1 20 8 31 1 21 9 14 1 22 9 32 1 23 9 33 1 24 10 12 1 25 10 19 1 26 10 34 1 27 11 13 2 28 11 18 1 29 12 35 1 30 12 36 1 31 13 14 1 32 13 15 1 33 14 16 2 34 15 21 2 35 16 37 1 36 17 38 1 37 17 39 1 38 17 40 1 39 18 22 2 40 18 41 1 41 20 23 1 42 20 24 1 43 20 42 1 44 21 22 1 45 21 43 1 46 22 44 1 47 23 45 1 48 23 46 1 49 23 50 1 50 24 47 1 51 24 48 1 52 24 49 1 53 25 26 1 54 25 51 1 55 25 52 1 56 26 27 1 57 26 53 1 58 27 54 1 59 27 55 1 60 27 56 1 @SUBSTRUCTURE 1 noname 1