@MOLECULE 136090 52 57 1 SMALL USER_CHARGES @ATOM 1 O1 -7.1631 6.7891 -2.7873 O.3 1 noname -0.3546 2 C1 -7.6323 7.7212 -3.6644 C.2 1 noname 0.1318 3 C2 -7.9386 5.6889 -2.9199 C.2 1 noname 0.0272 4 N1 -8.6897 7.2288 -4.3430 N.2 1 noname -0.2007 5 N2 -7.1184 8.9478 -3.8288 N.3 1 noname -0.0643 6 C3 -8.8894 5.9883 -3.8946 C.2 1 noname 0.0438 7 C4 -7.8786 4.4364 -2.2415 C.2 1 noname 0.0022 8 C5 -9.8666 5.0510 -4.2787 C.2 1 noname 0.0109 9 C6 -8.8729 3.4946 -2.6366 C.2 1 noname -0.0264 10 C7 -9.8804 3.7538 -3.6574 C.2 1 noname -0.0205 11 C8 -10.8846 2.7664 -4.1089 C.2 1 noname -0.0269 12 C9 -10.8936 1.4644 -3.5218 C.2 1 noname 0.0069 13 C10 -11.8705 3.0211 -5.1466 C.2 1 noname -0.0360 14 C11 -11.8308 0.5054 -3.9533 C.2 1 noname 0.0591 15 C12 -12.8329 2.0682 -5.5973 C.2 1 noname -0.0091 16 N3 -11.8173 -0.6986 -3.3859 N.2 1 noname -0.2421 17 C13 -12.7975 0.7918 -4.9698 C.2 1 noname 0.0172 18 C14 -12.6945 -1.6827 -3.7158 C.2 1 noname 0.0496 19 N4 -13.6673 -0.2289 -5.2937 N.2 1 noname -0.2344 20 N5 -12.4969 -2.8089 -2.9886 N.3 1 noname -0.0889 21 C15 -13.6782 -1.4761 -4.7197 C.2 1 noname 0.0118 22 C16 -12.8063 -3.0046 -1.6299 C.3 1 noname 0.0215 23 C17 -11.3909 -3.6709 -3.1108 C.3 1 noname 0.0215 24 C18 -11.4020 -3.6571 -1.5650 C.3 1 noname 0.0361 25 N6 -11.3197 -4.9869 -0.9508 N.3 1 noname -0.2951 26 C19 -9.9482 -5.4751 -0.8926 C.3 1 noname 0.0248 27 C20 -11.6078 -5.0223 0.4849 C.3 1 noname 0.0012 28 C21 -10.1586 -6.7996 -0.1654 C.3 1 noname 0.0680 29 C22 -11.2744 -6.4733 0.8440 C.3 1 noname -0.0129 30 O2 -10.6235 -7.7761 -1.0856 O.3 1 noname -0.3916 31 H1 -6.1180 9.0720 -3.8907 H 1 noname 0.1278 32 H2 -7.7314 9.7481 -3.8907 H 1 noname 0.1278 33 H3 -7.1305 4.2161 -1.4800 H 1 noname 0.0651 34 H4 -10.5969 5.3238 -5.0405 H 1 noname 0.0652 35 H5 -8.8622 2.5280 -2.1329 H 1 noname 0.0630 36 H6 -10.1812 1.2011 -2.7400 H 1 noname 0.0652 37 H7 -11.8896 4.0013 -5.6230 H 1 noname 0.0629 38 H8 -13.5559 2.3026 -6.3786 H 1 noname 0.0646 39 H9 -14.3998 -2.2311 -5.0317 H 1 noname 0.0873 40 H10 -12.8516 -2.0524 -1.1013 H 1 noname 0.0452 41 H11 -13.6119 -3.7300 -1.5161 H 1 noname 0.0452 42 H12 -11.6931 -4.6335 -3.5234 H 1 noname 0.0452 43 H13 -10.5329 -3.1442 -3.5284 H 1 noname 0.0452 44 H14 -10.6019 -3.2353 -0.9567 H 1 noname 0.0494 45 H15 -9.6168 -5.6724 -1.9120 H 1 noname 0.0457 46 H16 -9.3769 -4.8006 -0.2547 H 1 noname 0.0457 47 H17 -10.8965 -4.3623 0.9814 H 1 noname 0.0431 48 H18 -12.6787 -4.8634 0.6114 H 1 noname 0.0431 49 H19 -9.2561 -7.2437 0.2547 H 1 noname 0.0614 50 H20 -10.8477 -6.4883 1.8469 H 1 noname 0.0306 51 H21 -12.1416 -7.0914 0.6115 H 1 noname 0.0306 52 H22 -10.9803 -8.5257 -0.6036 H 1 noname 0.2104 @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 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 2 18 14 17 1 19 15 17 1 20 16 18 1 21 17 19 2 22 18 20 1 23 18 21 2 24 19 21 1 25 20 22 1 26 20 23 1 27 22 24 1 28 23 24 1 29 24 25 1 30 25 26 1 31 25 27 1 32 28 26 1 33 27 29 1 34 28 30 1 35 28 29 1 36 5 31 1 37 5 32 1 38 7 33 1 39 8 34 1 40 9 35 1 41 12 36 1 42 13 37 1 43 15 38 1 44 21 39 1 45 22 40 1 46 22 41 1 47 23 42 1 48 23 43 1 49 24 44 1 50 26 45 1 51 26 46 1 52 27 47 1 53 27 48 1 54 28 49 1 55 29 50 1 56 29 51 1 57 30 52 1 @SUBSTRUCTURE 1 noname 1