@MOLECULE 50304677 69 74 1 SMALL USER_CHARGES @ATOM 1 S1 4.5484 -0.2725 -3.4924 S.3 1 noname -0.1973 2 C1 3.5741 1.1452 -3.1808 C.2 1 noname -0.0016 3 C2 5.7147 0.5727 -4.4817 C.2 1 noname 0.0517 4 C3 2.4598 1.3493 -2.3515 C.2 1 noname 0.0731 5 C4 4.1709 2.2230 -3.8521 C.2 1 noname 0.0859 6 C5 5.3286 1.9148 -4.5998 C.2 1 noname 0.0404 7 C6 6.7667 -0.1192 -5.2340 C.3 1 noname 0.0330 8 N1 2.0702 2.6318 -2.1956 N.2 1 noname -0.2329 9 N2 1.8158 0.3987 -1.6240 N.3 1 noname -0.0825 10 N3 3.6695 3.4719 -3.6681 N.2 1 noname -0.2425 11 N4 6.1338 -1.1848 -6.0412 N.3 1 noname -0.2956 12 C7 2.6429 3.7125 -2.7945 C.2 1 noname 0.0789 13 C8 0.3452 0.3737 -1.6793 C.3 1 noname 0.0311 14 C9 2.6423 -0.4187 -0.7354 C.3 1 noname 0.0311 15 C10 7.1699 -2.1330 -6.5548 C.3 1 noname 0.0114 16 C11 5.0906 -0.6913 -7.0094 C.3 1 noname 0.0114 17 C12 2.2081 5.0074 -2.4032 C.2 1 noname -0.0185 18 C13 -0.2557 -0.4745 -0.5089 C.3 1 noname 0.0713 19 C14 1.7834 -1.1834 0.3200 C.3 1 noname 0.0713 20 C15 6.9635 -2.6802 -8.0248 C.3 1 noname 0.0108 21 C16 5.6027 -0.4947 -8.4689 C.3 1 noname 0.0108 22 C17 2.8647 6.1675 -2.9560 C.2 1 noname -0.0118 23 C18 1.1337 5.1799 -1.4477 C.2 1 noname -0.0118 24 O1 0.6273 -0.3701 0.6376 O.3 1 noname -0.3721 25 C19 -0.2038 -1.9746 -0.8470 C.3 1 noname -0.0229 26 C20 1.1543 -2.4499 -0.2868 C.3 1 noname -0.0229 27 N5 6.3133 -1.7096 -8.9706 N.3 1 noname -0.3037 28 C21 2.4267 7.4793 -2.5989 C.2 1 noname -0.0223 29 C22 0.6861 6.4855 -1.0821 C.2 1 noname -0.0223 30 C23 7.2705 -1.3219 -10.0053 C.3 1 noname -0.0132 31 C24 1.3388 7.6137 -1.6763 C.2 1 noname -0.0033 32 N6 0.9150 8.8440 -1.3564 N.3 1 noname -0.1344 33 C25 1.0227 9.8418 -2.2444 C.2 1 noname 0.0375 34 O2 0.6274 10.9894 -1.9460 O.2 1 noname -0.2749 35 N7 1.5544 9.6092 -3.4522 N.3 1 noname -0.0607 36 C26 1.6678 10.6591 -4.3866 C.3 1 noname -0.0076 37 H1 5.8699 2.6401 -5.2073 H 1 noname 0.0657 38 H2 7.1871 0.6059 -5.9309 H 1 noname 0.0489 39 H3 7.4099 -0.6084 -4.5026 H 1 noname 0.0489 40 H4 0.0351 1.4075 -1.5268 H 1 noname 0.0462 41 H5 0.1021 -0.1364 -2.6114 H 1 noname 0.0462 42 H6 3.1028 -1.1644 -1.3834 H 1 noname 0.0462 43 H7 3.2660 0.2931 -0.1946 H 1 noname 0.0462 44 H8 8.0850 -1.5410 -6.5732 H 1 noname 0.0444 45 H9 7.0917 -2.9951 -5.8924 H 1 noname 0.0444 46 H10 4.3452 -1.4856 -7.0502 H 1 noname 0.0444 47 H11 4.8134 0.2981 -6.6456 H 1 noname 0.0444 48 H12 -1.2581 -0.1172 -0.2726 H 1 noname 0.0616 49 H13 2.3907 -1.3877 1.2018 H 1 noname 0.0616 50 H14 7.9582 -2.8444 -8.4393 H 1 noname 0.0443 51 H15 6.2593 -3.5091 -7.9533 H 1 noname 0.0443 52 H16 4.7241 -0.3866 -9.1048 H 1 noname 0.0443 53 H17 6.3554 0.2932 -8.4408 H 1 noname 0.0443 54 H18 3.6981 6.0520 -3.6488 H 1 noname 0.0630 55 H19 0.6536 4.3119 -0.9959 H 1 noname 0.0630 56 H20 -0.9918 -2.4709 -0.2805 H 1 noname 0.0294 57 H21 -0.1701 -2.0701 -1.9323 H 1 noname 0.0294 58 H22 1.7741 -2.7590 -1.1284 H 1 noname 0.0294 59 H23 0.9553 -3.1460 0.5281 H 1 noname 0.0294 60 H24 2.9122 8.3590 -3.0214 H 1 noname 0.0639 61 H25 -0.1294 6.6169 -0.3709 H 1 noname 0.0639 62 H26 7.6935 -2.2163 -10.4626 H 1 noname 0.0394 63 H27 6.7626 -0.7301 -10.7668 H 1 noname 0.0394 64 H28 8.0692 -0.7301 -9.5581 H 1 noname 0.0394 65 H29 0.5143 9.0193 -0.4460 H 1 noname 0.1384 66 H30 1.8612 8.6681 -3.6529 H 1 noname 0.1320 67 H31 1.7701 11.6067 -3.8577 H 1 noname 0.0397 68 H32 2.5453 10.4955 -5.0122 H 1 noname 0.0397 69 H33 0.7756 10.6867 -5.0122 H 1 noname 0.0397 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 7 11 1 12 8 12 2 13 9 13 1 14 9 14 1 15 10 12 1 16 11 15 1 17 11 16 1 18 12 17 1 19 13 18 1 20 14 19 1 21 15 20 1 22 16 21 1 23 17 22 2 24 17 23 1 25 18 24 1 26 18 25 1 27 19 26 1 28 19 24 1 29 20 27 1 30 21 27 1 31 22 28 1 32 23 29 2 33 25 26 1 34 27 30 1 35 28 31 2 36 29 31 1 37 31 32 1 38 32 33 1 39 33 34 2 40 33 35 1 41 35 36 1 42 6 37 1 43 7 38 1 44 7 39 1 45 13 40 1 46 13 41 1 47 14 42 1 48 14 43 1 49 15 44 1 50 15 45 1 51 16 46 1 52 16 47 1 53 18 48 1 54 19 49 1 55 20 50 1 56 20 51 1 57 21 52 1 58 21 53 1 59 22 54 1 60 23 55 1 61 25 56 1 62 25 57 1 63 26 58 1 64 26 59 1 65 28 60 1 66 29 61 1 67 30 62 1 68 30 63 1 69 30 64 1 70 32 65 1 71 35 66 1 72 36 67 1 73 36 68 1 74 36 69 1 @SUBSTRUCTURE 1 noname 1