@MOLECULE 71587325 68 71 1 SMALL USER_CHARGES @ATOM 1 O1 -2.2253 1.2260 -1.8788 O.3 1 noname -0.3927 2 O2 -3.0681 -4.9443 -4.2850 O.3 1 noname -0.3930 3 O3 5.4541 3.5110 5.9779 O.3 1 noname -0.2189 4 O4 3.5568 4.2847 5.0430 O.2 1 noname -0.2559 5 C1 0.3683 0.9045 -0.3813 C.3 1 noname -0.0301 6 C2 1.3535 0.0781 0.5382 C.3 1 noname -0.0262 7 C3 -0.0771 0.0864 -1.6360 C.3 1 noname -0.0085 8 C4 -0.6767 -1.3321 -1.1875 C.3 1 noname -0.0301 9 C5 -0.5286 -2.2761 -2.4092 C.3 1 noname -0.0262 10 C6 1.7225 1.2042 1.5751 C.3 1 noname -0.0331 11 C7 -1.1517 -1.6926 -3.7339 C.3 1 noname -0.0308 12 C8 0.5253 -1.1111 1.1475 C.3 1 noname -0.0470 13 C9 -0.1564 -2.0320 0.0939 C.3 1 noname -0.0490 14 C10 -1.1150 0.7395 -2.6183 C.3 1 noname 0.0578 15 C11 1.0622 2.2736 -0.5743 C.3 1 noname -0.0492 16 C12 1.7792 2.5252 0.7694 C.3 1 noname -0.0493 17 C13 -1.6214 -0.1895 -3.7672 C.3 1 noname -0.0232 18 C14 -1.1760 -3.6257 -2.0924 C.3 1 noname -0.0448 19 C15 2.6077 -0.5588 -0.1900 C.3 1 noname -0.0591 20 C16 2.9875 1.0919 2.4687 C.3 1 noname -0.0404 21 C17 -2.2961 -2.5950 -4.1997 C.3 1 noname -0.0235 22 C18 0.9809 -2.3808 -2.6360 C.3 1 noname -0.0591 23 C19 -0.9213 -4.5970 -3.2467 C.3 1 noname -0.0264 24 C20 -1.8952 -4.1456 -4.3376 C.3 1 noname 0.0544 25 C21 3.0863 2.3244 3.3698 C.3 1 noname -0.0411 26 C22 2.8906 -0.1661 3.3340 C.3 1 noname -0.0622 27 C23 4.3327 2.2138 4.2503 C.3 1 noname 0.0337 28 C24 4.4270 3.3899 5.1102 C.2 1 noname 0.1348 29 H1 -0.5594 1.1298 0.1680 H 1 noname 0.0312 30 H2 0.8281 0.0094 -2.2653 H 1 noname 0.0335 31 H3 -1.7556 -1.2821 -0.9969 H 1 noname 0.0312 32 H4 0.8996 1.3167 2.2891 H 1 noname 0.0311 33 H5 -0.3591 -1.7995 -4.4744 H 1 noname 0.0310 34 H6 -0.2294 -0.7170 1.8282 H 1 noname 0.0272 35 H7 1.1771 -1.7222 1.7719 H 1 noname 0.0272 36 H8 -0.9720 -2.5811 0.5646 H 1 noname 0.0270 37 H9 0.6244 -2.7132 -0.2444 H 1 noname 0.0270 38 H10 -0.6786 1.6390 -3.0525 H 1 noname 0.0603 39 H11 0.3077 3.0441 -0.7333 H 1 noname 0.0270 40 H12 1.8024 2.1953 -1.3705 H 1 noname 0.0270 41 H13 1.2570 3.3085 1.3188 H 1 noname 0.0270 42 H14 2.8039 2.8312 0.5588 H 1 noname 0.0270 43 H15 -2.7097 -0.1499 -3.8135 H 1 noname 0.0296 44 H16 -1.3181 0.2447 -4.7199 H 1 noname 0.0296 45 H17 -2.2496 -3.4916 -1.9605 H 1 noname 0.0273 46 H18 -0.7449 -4.0292 -1.1762 H 1 noname 0.0273 47 H19 3.2126 -1.1016 0.5364 H 1 noname 0.0236 48 H20 2.2678 -1.2454 -0.9653 H 1 noname 0.0236 49 H21 3.2058 0.2324 -0.6421 H 1 noname 0.0236 50 H22 3.8740 1.0313 1.8374 H 1 noname 0.0303 51 H23 -3.1381 -2.4970 -3.5144 H 1 noname 0.0296 52 H24 -2.6835 -2.2318 -5.1516 H 1 noname 0.0296 53 H25 1.1761 -3.0337 -3.4867 H 1 noname 0.0236 54 H26 1.3876 -1.3899 -2.8377 H 1 noname 0.0236 55 H27 1.4544 -2.7935 -1.7451 H 1 noname 0.0236 56 H28 -1.1727 -5.6097 -2.9316 H 1 noname 0.0293 57 H29 0.1231 -4.5249 -3.5503 H 1 noname 0.0293 58 H30 -1.4001 -4.3204 -5.2928 H 1 noname 0.0600 59 H31 2.1998 2.3850 4.0011 H 1 noname 0.0275 60 H32 3.1553 3.2207 2.7533 H 1 noname 0.0275 61 H33 -2.8726 1.6334 -2.4915 H 1 noname 0.2104 62 H34 3.7786 -0.2449 3.9613 H 1 noname 0.0233 63 H35 2.0041 -0.1055 3.9653 H 1 noname 0.0233 64 H36 2.8202 -1.0442 2.6920 H 1 noname 0.0233 65 H37 -3.6663 -4.6950 -5.0201 H 1 noname 0.2104 66 H38 4.2637 1.3176 4.8668 H 1 noname 0.0372 67 H39 5.2193 2.1532 3.6190 H 1 noname 0.0372 68 H40 5.3311 4.0014 6.8175 H 1 noname 0.2213 @BOND 1 14 1 1 2 1 61 1 3 24 2 1 4 2 65 1 5 3 28 1 6 3 68 1 7 4 28 2 8 5 6 1 9 5 7 1 10 5 15 1 11 5 29 1 12 6 10 1 13 6 12 1 14 6 19 1 15 7 8 1 16 7 14 1 17 7 30 1 18 8 9 1 19 8 13 1 20 8 31 1 21 9 11 1 22 9 18 1 23 9 22 1 24 10 16 1 25 10 20 1 26 10 32 1 27 11 17 1 28 11 21 1 29 11 33 1 30 12 13 1 31 12 34 1 32 12 35 1 33 13 36 1 34 13 37 1 35 14 17 1 36 14 38 1 37 15 16 1 38 15 39 1 39 15 40 1 40 16 41 1 41 16 42 1 42 17 43 1 43 17 44 1 44 18 23 1 45 18 45 1 46 18 46 1 47 19 47 1 48 19 48 1 49 19 49 1 50 20 25 1 51 20 26 1 52 20 50 1 53 21 24 1 54 21 51 1 55 21 52 1 56 22 53 1 57 22 54 1 58 22 55 1 59 23 24 1 60 23 56 1 61 23 57 1 62 24 58 1 63 25 27 1 64 25 59 1 65 25 60 1 66 26 62 1 67 26 63 1 68 26 64 1 69 27 28 1 70 27 66 1 71 27 67 1 @SUBSTRUCTURE 1 noname 1