@MOLECULE 112500525 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7620 -1.7338 -1.0626 O.3 1 noname -0.3866 2 O2 -4.8245 -1.5368 0.4373 O.3 1 noname -0.2456 3 O3 4.5265 1.7834 -0.2674 O.3 1 noname -0.2861 4 O4 -5.9660 -3.4079 1.2754 O.2 1 noname -0.2505 5 O5 -8.9565 -8.4605 2.4691 O.2 1 noname -0.3025 6 N1 -2.9199 -0.4833 0.4485 N.3 1 noname -0.0625 7 N2 -4.0079 -0.7546 -0.3195 N.3 1 noname -0.0735 8 N3 -4.4537 -2.4026 2.6384 N.3 1 noname 0.0756 9 N4 -5.6510 -4.3262 3.3337 N.2 1 noname -0.1577 10 C1 -1.7297 0.2208 0.0958 C.3 1 noname 0.0586 11 C2 -0.5306 -0.7893 -0.0131 C.3 1 noname 0.0962 12 C3 -1.9262 1.1386 -1.1400 C.3 1 noname -0.0448 13 C4 0.8185 -0.1374 -0.0843 C.2 1 noname -0.0540 14 C5 -3.0122 -1.0318 1.6192 C.2 1 noname -0.0370 15 C6 1.5060 0.2150 1.1344 C.2 1 noname -0.0395 16 C7 1.4086 0.1632 -1.3632 C.2 1 noname -0.0395 17 C8 -4.1539 -1.6748 1.5918 C.2 1 noname -0.0225 18 C9 2.7733 0.8679 1.0791 C.2 1 noname -0.0289 19 C10 2.6731 0.8185 -1.4331 C.2 1 noname -0.0289 20 C11 3.3306 1.1599 -0.2075 C.2 1 noname -0.0012 21 C12 -5.3765 -3.3786 2.3773 C.2 1 noname 0.1020 22 C13 -6.5245 -5.2382 3.0731 C.2 1 noname 0.0295 23 C14 -6.6665 -6.1834 4.0353 C.2 1 noname 0.0111 24 C15 -7.2308 -5.3868 1.8978 C.2 1 noname 0.0111 25 C16 -7.4298 -7.2789 3.8681 C.2 1 noname 0.0351 26 C17 -8.0198 -6.4384 1.6354 C.2 1 noname 0.0351 27 C18 -8.2022 -7.4787 2.6410 C.2 1 noname 0.0698 28 H1 -1.5242 0.9149 0.9164 H 1 noname 0.0514 29 H2 -0.5390 -1.4216 0.8839 H 1 noname 0.0669 30 H3 -0.9905 1.6503 -1.3650 H 1 noname 0.0248 31 H4 -2.7008 1.8750 -0.9261 H 1 noname 0.0248 32 H5 -2.2254 0.5350 -1.9969 H 1 noname 0.0248 33 H6 -2.3652 -0.9774 2.3666 H 1 noname 0.0807 34 H7 -3.7171 -1.2710 -1.1520 H 1 noname 0.1763 35 H8 1.0849 -0.0031 2.0375 H 1 noname 0.0627 36 H9 0.9207 -0.0935 -2.2214 H 1 noname 0.0627 37 H10 -0.0056 -2.3547 -1.1159 H 1 noname 0.2109 38 H11 3.2697 1.1201 1.9338 H 1 noname 0.0650 39 H12 3.0987 1.0387 -2.3336 H 1 noname 0.0650 40 H13 -4.0598 -2.2633 3.5139 H 1 noname 0.1412 41 H14 4.8527 1.9524 0.6411 H 1 noname 0.2181 42 H15 -7.1507 -4.6785 1.2107 H 1 noname 0.0646 43 H16 -6.1899 -6.0626 4.8945 H 1 noname 0.0646 44 H17 -8.4778 -6.5087 0.7606 H 1 noname 0.0664 45 H18 -7.4695 -7.9598 4.5856 H 1 noname 0.0664 @BOND 1 1 11 1 2 1 37 1 3 2 7 1 4 2 17 1 5 3 20 1 6 3 41 1 7 4 21 2 8 5 27 2 9 6 7 1 10 6 10 1 11 6 14 1 12 7 34 1 13 8 17 1 14 8 21 1 15 8 40 1 16 9 21 1 17 9 22 2 18 10 11 1 19 10 12 1 20 10 28 1 21 11 13 1 22 11 29 1 23 12 30 1 24 12 31 1 25 12 32 1 26 13 15 2 27 13 16 1 28 14 17 2 29 14 33 1 30 15 18 1 31 15 35 1 32 16 19 2 33 16 36 1 34 18 20 2 35 18 38 1 36 19 20 1 37 19 39 1 38 22 23 1 39 22 24 1 40 23 25 2 41 23 43 1 42 24 26 2 43 24 42 1 44 25 27 1 45 25 45 1 46 26 27 1 47 26 44 1 @SUBSTRUCTURE 1 noname 1