@MOLECULE 58855087 65 67 1 SMALL USER_CHARGES @ATOM 1 O1 2.1383 2.0915 0.8439 O.3 1 noname -0.2026 2 O2 8.1313 3.5219 -0.1906 O.3 1 noname -0.2073 3 O3 0.7597 3.3644 -0.3843 O.2 1 noname -0.2518 4 O4 9.5141 5.1403 -0.8839 O.2 1 noname -0.2611 5 C1 3.8825 0.4214 1.5395 C.3 1 noname 0.0139 6 C2 4.3578 0.2186 0.0217 C.3 1 noname -0.0259 7 C3 3.1798 1.7998 1.7758 C.3 1 noname 0.0750 8 C4 3.8809 -1.1536 -0.6620 C.3 1 noname -0.0223 9 C5 3.0641 -0.6273 2.1567 C.2 1 noname -0.0614 10 C6 5.8824 0.5281 -0.1720 C.3 1 noname -0.0467 11 C7 2.6277 2.0306 3.2018 C.3 1 noname -0.0194 12 C8 2.7891 0.8414 4.1658 C.3 1 noname -0.0231 13 C9 2.5850 -0.4308 3.4236 C.2 1 noname -0.0677 14 C10 2.9918 -1.9631 0.1674 C.2 1 noname -0.0737 15 C11 2.6821 -1.7176 1.4488 C.2 1 noname -0.0648 16 C12 6.4405 1.8715 0.3281 C.3 1 noname -0.0255 17 C13 4.9692 -2.1252 -1.2251 C.3 1 noname -0.0587 18 C14 1.8061 1.0863 5.3438 C.3 1 noname -0.0589 19 C15 7.8617 2.1162 -0.1932 C.3 1 noname 0.0711 20 C16 1.7499 3.3402 0.3840 C.2 1 noname 0.1440 21 C17 2.2885 4.6615 0.8302 C.3 1 noname 0.0505 22 C18 8.9610 1.3756 0.6260 C.3 1 noname -0.0074 23 C19 3.8037 4.9462 0.7058 C.3 1 noname -0.0416 24 C20 1.8332 4.9399 2.2641 C.3 1 noname -0.0505 25 C21 1.5478 5.7158 0.0051 C.3 1 noname -0.0505 26 C22 10.2804 1.9100 0.3052 C.2 1 noname -0.0286 27 C23 9.3889 3.9769 -0.4553 C.2 1 noname 0.0935 28 C24 10.4699 3.1460 -0.2126 C.2 1 noname 0.0496 29 C25 4.2231 4.8441 -0.7620 C.3 1 noname -0.0644 30 H1 4.7919 0.4103 2.1754 H 1 noname 0.0382 31 H2 3.9102 1.0187 -0.5845 H 1 noname 0.0316 32 H3 3.9844 2.5051 1.6528 H 1 noname 0.0616 33 H4 3.2832 -0.8627 -1.5321 H 1 noname 0.0346 34 H5 6.1509 0.3904 -1.2193 H 1 noname 0.0271 35 H6 6.4407 -0.2330 0.3730 H 1 noname 0.0271 36 H7 1.5759 2.3107 3.1433 H 1 noname 0.0299 37 H8 3.1068 2.9093 3.6336 H 1 noname 0.0299 38 H9 3.8181 0.8928 4.5436 H 1 noname 0.0344 39 H10 2.0576 -1.1489 3.8430 H 1 noname 0.0581 40 H11 2.5494 -2.7756 -0.2006 H 1 noname 0.0578 41 H12 2.1031 -2.3881 1.8839 H 1 noname 0.0622 42 H13 5.7885 2.6808 -0.0006 H 1 noname 0.0293 43 H14 6.4194 1.9135 1.4171 H 1 noname 0.0293 44 H15 4.4858 -3.0035 -1.6529 H 1 noname 0.0236 45 H16 5.5465 -1.6161 -1.9968 H 1 noname 0.0236 46 H17 5.6338 -2.4332 -0.4179 H 1 noname 0.0236 47 H18 1.8833 0.2663 6.0578 H 1 noname 0.0236 48 H19 0.7869 1.1402 4.9612 H 1 noname 0.0236 49 H20 2.0586 2.0241 5.8387 H 1 noname 0.0236 50 H21 7.9461 1.8013 -1.2368 H 1 noname 0.0613 51 H22 8.7671 1.5016 1.6912 H 1 noname 0.0336 52 H23 8.9313 0.2949 0.4870 H 1 noname 0.0336 53 H24 4.0165 5.9493 1.0755 H 1 noname 0.0274 54 H25 4.3600 4.2166 1.2943 H 1 noname 0.0274 55 H26 1.8984 6.7090 0.2857 H 1 noname 0.0241 56 H27 0.4774 5.6408 0.1964 H 1 noname 0.0241 57 H28 1.7400 5.5486 -1.0548 H 1 noname 0.0241 58 H29 2.2259 5.9032 2.5894 H 1 noname 0.0241 59 H30 0.7440 4.9599 2.3021 H 1 noname 0.0241 60 H31 2.2053 4.1548 2.9224 H 1 noname 0.0241 61 H32 11.0607 1.3356 0.4690 H 1 noname 0.0579 62 H33 11.3723 3.4756 -0.4374 H 1 noname 0.0683 63 H34 5.2909 5.0447 -0.8496 H 1 noname 0.0231 64 H35 3.6668 5.5737 -1.3504 H 1 noname 0.0231 65 H36 4.0104 3.8410 -1.1317 H 1 noname 0.0231 @BOND 1 7 1 1 2 1 20 1 3 2 19 1 4 2 27 1 5 3 20 2 6 4 27 2 7 5 6 1 8 5 7 1 9 5 9 1 10 5 30 1 11 6 8 1 12 6 10 1 13 6 31 1 14 7 11 1 15 7 32 1 16 8 14 1 17 8 17 1 18 8 33 1 19 9 13 2 20 9 15 1 21 10 16 1 22 10 34 1 23 10 35 1 24 11 12 1 25 11 36 1 26 11 37 1 27 12 13 1 28 12 18 1 29 12 38 1 30 13 39 1 31 14 15 2 32 14 40 1 33 15 41 1 34 19 16 1 35 16 42 1 36 16 43 1 37 17 44 1 38 17 45 1 39 17 46 1 40 18 47 1 41 18 48 1 42 18 49 1 43 19 22 1 44 19 50 1 45 20 21 1 46 21 23 1 47 21 24 1 48 21 25 1 49 22 26 1 50 22 51 1 51 22 52 1 52 23 29 1 53 23 53 1 54 23 54 1 55 24 58 1 56 24 59 1 57 24 60 1 58 25 55 1 59 25 56 1 60 25 57 1 61 26 28 2 62 26 61 1 63 27 28 1 64 28 62 1 65 29 63 1 66 29 64 1 67 29 65 1 @SUBSTRUCTURE 1 noname 1