@MOLECULE 174342 67 71 1 SMALL USER_CHARGES @ATOM 1 O1 4.8483 3.7866 -0.2945 O.2 1 noname -0.2557 2 C1 5.3260 3.4892 0.8217 C.2 1 noname 0.0980 3 O2 6.6242 3.7447 1.0901 O.3 1 noname -0.2081 4 C2 4.5206 2.8955 1.7865 C.2 1 noname 0.0308 5 C3 7.5817 3.7322 0.0416 C.3 1 noname 0.0457 6 C4 5.0456 2.5466 3.0707 C.2 1 noname 0.0583 7 C5 3.1473 2.6165 1.5253 C.2 1 noname 0.0289 8 O3 6.3436 2.8155 3.3266 O.3 1 noname -0.2666 9 C6 4.2658 1.9276 4.0971 C.2 1 noname -0.0054 10 C7 2.3178 1.9987 2.5341 C.2 1 noname -0.0241 11 C8 6.4564 4.1166 3.8842 C.3 1 noname 0.0423 12 C9 2.8973 1.6508 3.8158 C.2 1 noname 0.0001 13 C10 0.9381 1.7850 2.2323 C.2 1 noname 0.0302 14 N1 0.5344 1.5937 0.9243 N.2 1 noname -0.2034 15 C11 -0.0637 1.8248 3.2584 C.2 1 noname -0.0094 16 C12 -0.7603 1.4490 0.5359 C.2 1 noname 0.0514 17 C13 -1.4030 1.6556 2.9159 C.2 1 noname -0.0134 18 N2 -1.1204 1.3371 -0.7806 N.2 1 noname -0.2299 19 C14 -1.7511 1.4606 1.5538 C.2 1 noname -0.0109 20 C15 -2.4291 1.2056 -1.1683 C.2 1 noname 0.0954 21 C16 -3.0756 1.3091 1.1144 C.2 1 noname 0.0567 22 N3 -3.3520 1.1846 -0.1912 N.2 1 noname -0.2366 23 N4 -2.9370 1.1267 -2.4389 N.3 1 noname -0.0528 24 N5 -4.1396 1.4007 1.8818 N.3 1 noname -0.0852 25 C17 -2.4544 2.0409 -3.4590 C.3 1 noname 0.0380 26 C18 -4.0821 0.2530 -2.6982 C.3 1 noname 0.0299 27 C19 -4.6763 0.2370 2.5191 C.3 1 noname 0.0365 28 C20 -4.7900 2.6675 1.8325 C.3 1 noname 0.0284 29 C21 -3.6220 2.6890 -4.2734 C.3 1 noname 0.0625 30 C22 -1.5182 1.3511 -4.4647 C.3 1 noname -0.0468 31 C23 -5.2817 1.0791 -3.2510 C.3 1 noname 0.0600 32 C24 -6.2436 0.2982 2.6171 C.3 1 noname 0.0625 33 C25 -4.0823 0.1045 3.9228 C.3 1 noname -0.0469 34 C26 -6.2115 2.4235 1.2218 C.3 1 noname 0.0599 35 O4 -4.9581 2.4153 -3.7497 O.3 1 noname -0.3783 36 O5 -6.9092 1.2058 1.6707 O.3 1 noname -0.3783 37 H1 7.8207 2.7014 -0.2200 H 1 noname 0.0536 38 H2 7.1727 4.2429 -0.8302 H 1 noname 0.0536 39 H3 8.4869 4.2429 0.3702 H 1 noname 0.0536 40 H4 2.7307 2.8761 0.5521 H 1 noname 0.0639 41 H5 4.7011 1.6746 5.0638 H 1 noname 0.0650 42 H6 6.4504 4.0475 4.9719 H 1 noname 0.0535 43 H7 7.3894 4.5736 3.5542 H 1 noname 0.0535 44 H8 5.6161 4.7274 3.5542 H 1 noname 0.0535 45 H9 2.2913 1.1709 4.5843 H 1 noname 0.0630 46 H10 0.1946 1.9847 4.3053 H 1 noname 0.0645 47 H11 -2.1627 1.6753 3.6973 H 1 noname 0.0632 48 H12 -1.9126 2.7663 -2.8521 H 1 noname 0.0493 49 H13 -3.7568 -0.4261 -3.4863 H 1 noname 0.0459 50 H14 -4.3728 -0.1415 -1.7245 H 1 noname 0.0459 51 H15 -4.3503 -0.5786 1.8736 H 1 noname 0.0492 52 H16 -4.9020 2.9838 2.8696 H 1 noname 0.0459 53 H17 -4.2077 3.2729 1.1379 H 1 noname 0.0459 54 H18 -3.5128 3.7695 -4.1807 H 1 noname 0.0582 55 H19 -3.6188 2.2234 -5.2590 H 1 noname 0.0582 56 H20 -0.7558 0.7893 -3.9251 H 1 noname 0.0247 57 H21 -2.0955 0.6710 -5.0910 H 1 noname 0.0247 58 H22 -1.0396 2.1039 -5.0910 H 1 noname 0.0247 59 H23 -5.6479 0.5486 -4.1300 H 1 noname 0.0580 60 H24 -5.9486 1.2638 -2.4088 H 1 noname 0.0580 61 H25 -6.6139 -0.6894 2.3419 H 1 noname 0.0582 62 H26 -6.4806 0.7158 3.5957 H 1 noname 0.0582 63 H27 -3.9759 -0.9507 4.1742 H 1 noname 0.0247 64 H28 -3.1043 0.5850 3.9503 H 1 noname 0.0247 65 H29 -4.7435 0.5850 4.6440 H 1 noname 0.0247 66 H30 -6.8449 3.2376 1.5742 H 1 noname 0.0580 67 H31 -6.0678 2.2684 0.1525 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 1 11 9 12 2 12 10 13 1 13 10 12 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 16 19 1 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 25 23 1 28 23 26 1 29 27 24 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 27 32 1 35 27 33 1 36 28 34 1 37 29 35 1 38 31 35 1 39 32 36 1 40 34 36 1 41 5 37 1 42 5 38 1 43 5 39 1 44 7 40 1 45 9 41 1 46 11 42 1 47 11 43 1 48 11 44 1 49 12 45 1 50 15 46 1 51 17 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 32 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 33 65 1 70 34 66 1 71 34 67 1 @SUBSTRUCTURE 1 noname 1