@MOLECULE 71587702 54 53 1 SMALL USER_CHARGES @ATOM 1 O1 -2.9537 1.6959 0.2750 O.2 1 noname -0.2961 2 O2 -1.0648 -1.4499 2.4330 O.3 1 noname -0.2138 3 O3 -2.0106 -3.1925 1.3647 O.2 1 noname -0.2494 4 O4 -5.9411 -1.0142 -3.0296 O.3 1 noname -0.2189 5 O5 -5.1033 -2.8866 -2.0996 O.2 1 noname -0.2559 6 N1 -1.8185 -0.1952 -0.1347 N.3 1 noname -0.0713 7 C1 4.2244 1.7686 -1.2139 C.3 1 noname -0.0533 8 C2 5.4007 0.8474 -1.5434 C.3 1 noname -0.0533 9 C3 2.9577 0.9312 -1.0267 C.3 1 noname -0.0533 10 C4 6.6675 1.6848 -1.7306 C.3 1 noname -0.0533 11 C5 1.7814 1.8524 -0.6972 C.3 1 noname -0.0528 12 C6 7.8438 0.7636 -2.0601 C.3 1 noname -0.0533 13 C7 0.5147 1.0150 -0.5100 C.3 1 noname -0.0450 14 C8 9.1105 1.6010 -2.2473 C.3 1 noname -0.0535 15 C9 -0.6616 1.9363 -0.1805 C.3 1 noname 0.0212 16 C10 10.2868 0.6797 -2.5767 C.3 1 noname -0.0561 17 C11 -1.8704 1.1372 -0.0019 C.2 1 noname 0.0407 18 C12 -2.7018 -1.0120 0.6006 C.3 1 noname 0.1004 19 C13 -3.5198 -1.7962 -0.3199 C.3 1 noname -0.0184 20 C14 11.5535 1.5171 -2.7640 C.3 1 noname -0.0654 21 C15 -4.3244 -0.8535 -1.2170 C.3 1 noname 0.0355 22 C16 -1.8972 -1.9548 1.4977 C.2 1 noname 0.1440 23 C17 -5.1424 -1.6377 -2.1375 C.2 1 noname 0.1348 24 H1 4.0759 2.4745 -2.0310 H 1 noname 0.0266 25 H2 4.4375 2.3156 -0.2954 H 1 noname 0.0266 26 H3 5.1877 0.3004 -2.4618 H 1 noname 0.0266 27 H4 5.5493 0.1414 -0.7262 H 1 noname 0.0266 28 H5 2.7447 0.3843 -1.9451 H 1 noname 0.0266 29 H6 3.1063 0.2253 -0.2096 H 1 noname 0.0266 30 H7 6.5189 2.3907 -2.5477 H 1 noname 0.0266 31 H8 6.8805 2.2317 -0.8121 H 1 noname 0.0266 32 H9 1.6328 2.5584 -1.5143 H 1 noname 0.0267 33 H10 1.9944 2.3994 0.2213 H 1 noname 0.0267 34 H11 7.6308 0.2166 -2.9785 H 1 noname 0.0266 35 H12 7.9924 0.0576 -1.2429 H 1 noname 0.0266 36 H13 0.3017 0.4681 -1.4285 H 1 noname 0.0271 37 H14 0.6633 0.3091 0.3071 H 1 noname 0.0271 38 H15 8.9619 2.3069 -3.0644 H 1 noname 0.0266 39 H16 9.3235 2.1479 -1.3288 H 1 noname 0.0266 40 H17 -0.8102 2.6422 -0.9976 H 1 noname 0.0361 41 H18 -0.4486 2.4832 0.7379 H 1 noname 0.0361 42 H19 10.0738 0.1328 -3.4952 H 1 noname 0.0264 43 H20 10.4354 -0.0262 -1.7596 H 1 noname 0.0264 44 H21 -3.3470 -0.3863 1.2172 H 1 noname 0.0578 45 H22 -1.1732 -0.5978 -0.7368 H 1 noname 0.1318 46 H23 -4.2026 -2.4277 0.2486 H 1 noname 0.0293 47 H24 -2.8745 -2.4220 -0.9365 H 1 noname 0.0293 48 H25 12.3916 0.8608 -2.9987 H 1 noname 0.0230 49 H26 11.4049 2.2231 -3.5811 H 1 noname 0.0230 50 H27 11.7666 2.0641 -1.8455 H 1 noname 0.0230 51 H28 -4.9696 -0.2278 -0.6004 H 1 noname 0.0373 52 H29 -3.6415 -0.2221 -1.7855 H 1 noname 0.0373 53 H30 -0.2614 -1.9469 2.6936 H 1 noname 0.2213 54 H31 -6.7721 -1.4411 -3.3255 H 1 noname 0.2213 @BOND 1 1 17 2 2 2 22 1 3 2 53 1 4 3 22 2 5 4 23 1 6 4 54 1 7 5 23 2 8 6 17 1 9 18 6 1 10 6 45 1 11 7 8 1 12 7 9 1 13 7 24 1 14 7 25 1 15 8 10 1 16 8 26 1 17 8 27 1 18 9 11 1 19 9 28 1 20 9 29 1 21 10 12 1 22 10 30 1 23 10 31 1 24 11 13 1 25 11 32 1 26 11 33 1 27 12 14 1 28 12 34 1 29 12 35 1 30 13 15 1 31 13 36 1 32 13 37 1 33 14 16 1 34 14 38 1 35 14 39 1 36 15 17 1 37 15 40 1 38 15 41 1 39 16 20 1 40 16 42 1 41 16 43 1 42 18 19 1 43 18 22 1 44 18 44 1 45 19 21 1 46 19 46 1 47 19 47 1 48 20 48 1 49 20 49 1 50 20 50 1 51 21 23 1 52 21 51 1 53 21 52 1 @SUBSTRUCTURE 1 noname 1