@MOLECULE 76972060 65 69 1 SMALL USER_CHARGES @ATOM 1 S1 1.2260 0.8775 -0.3606 S.3 1 noname -0.2078 2 O1 -0.3827 0.4855 5.8535 O.2 1 noname -0.2906 3 N1 0.6075 -1.2931 4.8408 N.3 1 noname -0.0517 4 N2 1.1926 -4.0940 2.7632 N.3 1 noname -0.0458 5 N3 0.7648 -3.8328 1.5558 N.2 1 noname -0.3395 6 N4 1.4315 -0.3917 6.8746 N.3 1 noname -0.0650 7 N5 -0.2766 -1.9839 0.4129 N.3 1 noname 0.0474 8 N6 4.0084 0.3256 8.0628 N.3 1 noname -0.3074 9 N7 -2.2646 -0.8256 0.8392 N.2 1 noname -0.2347 10 N8 -2.4243 1.5282 0.6871 N.2 1 noname -0.2449 11 C1 1.1597 -2.6473 4.9630 C.3 1 noname 0.0642 12 C2 0.9828 -3.0371 3.5580 C.2 1 noname -0.0450 13 C3 0.0033 -0.9318 3.5821 C.3 1 noname 0.0380 14 C4 0.3558 -2.0991 2.8064 C.2 1 noname 0.0441 15 C5 0.2485 -3.5311 5.8737 C.3 1 noname -0.0408 16 C6 2.6650 -2.8149 5.3573 C.3 1 noname -0.0408 17 C7 0.2356 -2.5894 1.5098 C.2 1 noname 0.0556 18 C8 0.5419 -0.3868 5.8598 C.2 1 noname -0.0300 19 C9 1.4467 0.4144 8.0230 C.3 1 noname 0.0532 20 C10 2.7616 0.2466 8.8499 C.3 1 noname 0.0177 21 C11 0.2249 0.1864 8.8367 C.2 1 noname -0.0467 22 C12 -0.9664 -0.8225 0.4516 C.2 1 noname 0.0708 23 C13 -0.6892 1.2521 9.0055 C.2 1 noname -0.0518 24 C14 -0.0886 -1.0868 9.3653 C.2 1 noname -0.0518 25 C15 -0.3824 0.4207 0.1535 C.2 1 noname 0.0049 26 C16 5.0757 -0.0345 8.9875 C.3 1 noname -0.0135 27 C17 4.3346 1.7065 7.6747 C.3 1 noname -0.0135 28 C18 -1.1353 1.6025 0.2961 C.2 1 noname 0.0844 29 C19 -1.8981 1.0592 9.7105 C.2 1 noname -0.0591 30 C20 -1.2972 -1.2861 10.0785 C.2 1 noname -0.0591 31 C21 -2.1905 -0.2095 10.2475 C.2 1 noname -0.0613 32 C22 -2.9928 0.3215 0.9513 C.2 1 noname 0.0631 33 C23 -0.4393 2.7950 0.0180 C.2 1 noname 0.0316 34 C24 0.8885 2.6028 -0.3686 C.2 1 noname 0.0390 35 C25 -4.3876 0.2593 1.3610 C.3 1 noname 0.0677 36 H1 -1.0852 -0.8112 3.6403 H 1 noname 0.0488 37 H2 0.4866 -0.0441 3.1505 H 1 noname 0.0488 38 H3 0.5925 -4.5705 5.8987 H 1 noname 0.0253 39 H4 -0.7877 -3.5323 5.5358 H 1 noname 0.0253 40 H5 0.2584 -3.1528 6.8989 H 1 noname 0.0253 41 H6 2.9980 -3.8491 5.1804 H 1 noname 0.0253 42 H7 2.8202 -2.6415 6.4124 H 1 noname 0.0253 43 H8 3.2827 -2.1549 4.7482 H 1 noname 0.0253 44 H9 1.5888 -4.9275 3.0525 H 1 noname 0.1751 45 H10 2.1584 -0.9646 6.7876 H 1 noname 0.1331 46 H11 1.4531 1.4515 7.6966 H 1 noname 0.0534 47 H12 -0.7661 -2.6332 -0.1159 H 1 noname 0.1373 48 H13 2.7326 -0.6994 9.3906 H 1 noname 0.0450 49 H14 2.7718 1.0241 9.6138 H 1 noname 0.0450 50 H15 -0.5206 2.1824 8.6016 H 1 noname 0.0626 51 H16 0.5330 -1.8902 9.2266 H 1 noname 0.0626 52 H17 6.0337 0.0031 8.4690 H 1 noname 0.0394 53 H18 4.9055 -1.0433 9.3637 H 1 noname 0.0394 54 H19 5.0862 0.6673 9.8214 H 1 noname 0.0394 55 H20 5.2594 1.7130 7.0978 H 1 noname 0.0394 56 H21 3.5255 2.1143 7.0687 H 1 noname 0.0394 57 H22 4.4605 2.3154 8.5699 H 1 noname 0.0394 58 H23 -2.5542 1.8464 9.8159 H 1 noname 0.0622 59 H24 -1.5140 -2.2158 10.4619 H 1 noname 0.0622 60 H25 -3.0618 -0.3477 10.7696 H 1 noname 0.0622 61 H26 -0.8671 3.7244 0.0982 H 1 noname 0.0654 62 H27 1.5487 3.3351 -0.6087 H 1 noname 0.0740 63 H28 -4.9499 -0.3413 0.6460 H 1 noname 0.0312 64 H29 -4.8018 1.2670 1.3941 H 1 noname 0.0312 65 H30 -4.4560 -0.1943 2.3498 H 1 noname 0.0312 @BOND 1 1 25 1 2 1 34 1 3 2 18 2 4 3 11 1 5 3 13 1 6 3 18 1 7 4 5 1 8 4 12 1 9 4 44 1 10 5 17 2 11 6 18 1 12 19 6 1 13 6 45 1 14 7 17 1 15 7 22 1 16 7 47 1 17 8 20 1 18 8 26 1 19 8 27 1 20 9 22 2 21 9 32 1 22 10 28 1 23 10 32 2 24 11 12 1 25 11 15 1 26 11 16 1 27 12 14 2 28 13 14 1 29 13 36 1 30 13 37 1 31 14 17 1 32 15 38 1 33 15 39 1 34 15 40 1 35 16 41 1 36 16 42 1 37 16 43 1 38 19 20 1 39 19 21 1 40 19 46 1 41 20 48 1 42 20 49 1 43 21 23 2 44 21 24 1 45 22 25 1 46 23 29 1 47 23 50 1 48 24 30 2 49 24 51 1 50 25 28 2 51 26 52 1 52 26 53 1 53 26 54 1 54 27 55 1 55 27 56 1 56 27 57 1 57 28 33 1 58 29 31 2 59 29 58 1 60 30 31 1 61 30 59 1 62 31 60 1 63 32 35 1 64 33 34 2 65 33 61 1 66 34 62 1 67 35 63 1 68 35 64 1 69 35 65 1 @SUBSTRUCTURE 1 noname 1