@MOLECULE 72941622 67 66 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0601 2.0343 0.7502 O.2 1 noname -0.2961 2 O2 -0.2273 4.2884 -1.8048 O.3 1 noname -0.2023 3 O3 1.9533 4.8450 -1.7165 O.2 1 noname -0.2477 4 N1 0.8744 2.0216 -0.3859 N.3 1 noname -0.0713 5 N2 4.5238 1.8335 3.1510 N.2 1 noname -0.2644 6 N3 5.8588 0.9930 4.7395 N.3 1 noname -0.1342 7 N4 6.6825 2.4258 3.1848 N.3 1 noname -0.1342 8 C1 2.6356 -4.1775 -0.4762 C.3 1 noname -0.0533 9 C2 3.9033 -4.7198 -1.1392 C.3 1 noname -0.0533 10 C3 2.5685 -2.6610 -0.6681 C.3 1 noname -0.0533 11 C4 3.9704 -6.2363 -0.9473 C.3 1 noname -0.0533 12 C5 1.3008 -2.1187 -0.0051 C.3 1 noname -0.0528 13 C6 5.2382 -6.7786 -1.6103 C.3 1 noname -0.0533 14 C7 1.2337 -0.6022 -0.1969 C.3 1 noname -0.0450 15 C8 5.3053 -8.2951 -1.4185 C.3 1 noname -0.0535 16 C9 -0.0341 -0.0599 0.4661 C.3 1 noname 0.0212 17 C10 1.1964 3.3562 -0.0644 C.3 1 noname 0.1002 18 C11 6.5730 -8.8374 -2.0815 C.3 1 noname -0.0561 19 C12 2.6594 3.4359 0.3762 C.3 1 noname -0.0260 20 C13 -0.0981 1.3872 0.2830 C.2 1 noname 0.0407 21 C14 2.8708 2.5500 1.6056 C.3 1 noname -0.0314 22 C15 6.6401 -10.3539 -1.8896 C.3 1 noname -0.0654 23 C16 0.9946 4.2016 -1.2375 C.2 1 noname 0.1491 24 C17 4.3338 2.6297 2.0462 C.3 1 noname 0.0419 25 C18 -0.3472 4.5315 -3.1987 C.3 1 noname 0.0536 26 C19 5.6778 1.7515 3.6869 C.2 1 noname -0.1445 27 C20 -1.0962 3.3707 -3.8563 C.3 1 noname -0.0409 28 H1 1.7605 -4.6405 -0.9322 H 1 noname 0.0266 29 H2 2.6553 -4.4084 0.5889 H 1 noname 0.0266 30 H3 3.8836 -4.4889 -2.2043 H 1 noname 0.0266 31 H4 4.7784 -4.2568 -0.6831 H 1 noname 0.0266 32 H5 2.5488 -2.4301 -1.7331 H 1 noname 0.0266 33 H6 3.4436 -2.1980 -0.2120 H 1 noname 0.0266 34 H7 3.0953 -6.6993 -1.4034 H 1 noname 0.0266 35 H8 3.9901 -6.4672 0.1177 H 1 noname 0.0266 36 H9 0.4257 -2.5817 -0.4611 H 1 noname 0.0267 37 H10 1.3205 -2.3496 1.0600 H 1 noname 0.0267 38 H11 5.2185 -6.5477 -2.6754 H 1 noname 0.0266 39 H12 6.1132 -6.3156 -1.1543 H 1 noname 0.0266 40 H13 1.2140 -0.3713 -1.2620 H 1 noname 0.0271 41 H14 2.1088 -0.1392 0.2591 H 1 noname 0.0271 42 H15 4.4302 -8.7581 -1.8745 H 1 noname 0.0266 43 H16 5.3250 -8.5260 -0.3534 H 1 noname 0.0266 44 H17 -0.9091 -0.5229 0.0100 H 1 noname 0.0361 45 H18 -0.0144 -0.2908 1.5311 H 1 noname 0.0361 46 H19 0.5536 3.6999 0.7460 H 1 noname 0.0578 47 H20 6.5533 -8.6065 -3.1465 H 1 noname 0.0264 48 H21 7.4481 -8.3744 -1.6254 H 1 noname 0.0264 49 H22 2.9082 4.4676 0.6248 H 1 noname 0.0289 50 H23 3.3022 3.0922 -0.4342 H 1 noname 0.0289 51 H24 1.3570 1.5627 -1.0912 H 1 noname 0.1318 52 H25 2.2280 2.8937 2.4160 H 1 noname 0.0286 53 H26 2.6219 1.5183 1.3571 H 1 noname 0.0286 54 H27 7.5432 -10.7403 -2.3619 H 1 noname 0.0230 55 H28 5.7650 -10.8169 -2.3456 H 1 noname 0.0230 56 H29 6.6598 -10.5848 -0.8245 H 1 noname 0.0230 57 H30 4.5826 3.6614 2.2947 H 1 noname 0.0515 58 H31 4.9766 2.2860 1.2358 H 1 noname 0.0515 59 H32 -0.8989 5.4577 -3.3599 H 1 noname 0.0570 60 H33 0.6460 4.6189 -3.6391 H 1 noname 0.0570 61 H34 -1.1883 3.5573 -4.9262 H 1 noname 0.0254 62 H35 -2.0895 3.2833 -3.4159 H 1 noname 0.0254 63 H36 -0.5446 2.4445 -3.6951 H 1 noname 0.0254 64 H37 6.7863 1.0435 5.0188 H 1 noname 0.1267 65 H38 5.2868 1.2988 5.4607 H 1 noname 0.1267 66 H39 7.4813 2.2525 3.7071 H 1 noname 0.1267 67 H40 6.4798 3.3741 3.2090 H 1 noname 0.1267 @BOND 1 1 20 2 2 2 23 1 3 2 25 1 4 3 23 2 5 17 4 1 6 4 20 1 7 4 51 1 8 5 24 1 9 5 26 2 10 6 26 1 11 6 64 1 12 6 65 1 13 7 26 1 14 7 66 1 15 7 67 1 16 8 9 1 17 8 10 1 18 8 28 1 19 8 29 1 20 9 11 1 21 9 30 1 22 9 31 1 23 10 12 1 24 10 32 1 25 10 33 1 26 11 13 1 27 11 34 1 28 11 35 1 29 12 14 1 30 12 36 1 31 12 37 1 32 13 15 1 33 13 38 1 34 13 39 1 35 14 16 1 36 14 40 1 37 14 41 1 38 15 18 1 39 15 42 1 40 15 43 1 41 16 20 1 42 16 44 1 43 16 45 1 44 17 19 1 45 17 23 1 46 17 46 1 47 18 22 1 48 18 47 1 49 18 48 1 50 19 21 1 51 19 49 1 52 19 50 1 53 21 24 1 54 21 52 1 55 21 53 1 56 22 54 1 57 22 55 1 58 22 56 1 59 24 57 1 60 24 58 1 61 25 27 1 62 25 59 1 63 25 60 1 64 27 61 1 65 27 62 1 66 27 63 1 @SUBSTRUCTURE 1 noname 1