@MOLECULE 35577 75 80 1 SMALL USER_CHARGES @ATOM 1 O1 11.7613 -6.9036 0.7974 O.2 1 noname -0.2325 2 C1 10.6895 -6.3537 1.1314 C.2 1 noname 0.1293 3 O2 9.5127 -6.8417 0.6847 O.3 1 noname -0.1866 4 N1 10.7087 -5.2799 1.9327 N.3 1 noname -0.1110 5 C2 9.4470 -7.4948 -0.5745 C.3 1 noname 0.0809 6 C3 9.5598 -4.6905 2.2907 C.2 1 noname -0.0025 7 C4 8.0100 -7.9485 -0.8393 C.3 1 noname 0.0673 8 C5 8.3810 -5.4969 2.3926 C.2 1 noname -0.0198 9 C6 9.5671 -3.2847 2.5536 C.2 1 noname -0.0198 10 O3 7.9442 -8.6015 -2.0985 O.3 1 noname -0.3938 11 C7 7.1573 -4.8638 2.7721 C.2 1 noname -0.0113 12 C8 8.3378 -2.6716 2.9302 C.2 1 noname -0.0113 13 C9 7.1223 -3.4487 3.0400 C.2 1 noname -0.0162 14 C10 5.9024 -2.8109 3.4225 C.2 1 noname 0.0746 15 N2 5.9019 -1.4642 3.6381 N.2 1 noname -0.2582 16 N3 4.7219 -3.4730 3.6208 N.2 1 noname -0.2426 17 C11 4.8360 -0.7444 4.0687 C.2 1 noname 0.0577 18 C12 3.6136 -2.8002 4.0435 C.2 1 noname 0.1132 19 N4 5.0416 0.5573 4.3407 N.3 1 noname -0.0868 20 C13 3.6427 -1.4405 4.2905 C.2 1 noname -0.0166 21 N5 2.3673 -3.2054 4.3132 N.3 1 noname 0.0477 22 C14 4.7496 1.5601 3.3394 C.3 1 noname 0.0281 23 C15 5.7377 0.8343 5.5716 C.3 1 noname 0.0281 24 C16 2.3953 -1.0573 4.7659 C.2 1 noname 0.0335 25 N6 1.6751 -2.1946 4.7623 N.2 1 noname -0.2883 26 C17 1.8912 -4.5203 4.0605 C.3 1 noname -0.0043 27 C18 5.8613 2.6553 3.3019 C.3 1 noname 0.0599 28 C19 7.1093 1.4535 5.1737 C.3 1 noname 0.0599 29 C20 2.4308 -5.4411 5.1917 C.3 1 noname -0.0195 30 C21 0.3711 -4.5421 3.6438 C.3 1 noname -0.0195 31 O4 7.1130 2.2418 3.9371 O.3 1 noname -0.3786 32 C22 1.3494 -6.4238 5.6032 C.3 1 noname 0.0004 33 C23 -0.5312 -4.7659 4.8811 C.3 1 noname 0.0004 34 N7 -0.0828 -5.9165 5.7080 N.3 1 noname -0.2988 35 C24 -0.5499 -5.7397 7.1030 C.3 1 noname 0.0249 36 C25 -0.5810 -7.0038 7.8974 C.2 1 noname -0.0138 37 C26 -0.9087 -6.9651 9.2761 C.2 1 noname 0.0056 38 C27 -0.2419 -8.2826 7.3262 C.2 1 noname -0.0329 39 N8 -0.8464 -8.1677 9.9526 N.2 1 noname -0.2519 40 C28 -0.1204 -9.5037 8.0234 C.2 1 noname -0.0244 41 C29 -0.4581 -9.3768 9.3849 C.2 1 noname -0.0025 42 H1 11.5891 -4.9148 2.2669 H 1 noname 0.1395 43 H2 9.7016 -6.7327 -1.3110 H 1 noname 0.0597 44 H3 10.0687 -8.3844 -0.4735 H 1 noname 0.0597 45 H4 7.7553 -8.7106 -0.1028 H 1 noname 0.0587 46 H5 7.3883 -7.0589 -0.9403 H 1 noname 0.0587 47 H6 8.4144 -6.5667 2.1862 H 1 noname 0.0639 48 H7 10.4820 -2.6982 2.4696 H 1 noname 0.0639 49 H8 7.9511 -9.5524 -1.9665 H 1 noname 0.2101 50 H9 6.2494 -5.4609 2.8573 H 1 noname 0.0630 51 H10 8.3272 -1.6012 3.1356 H 1 noname 0.0630 52 H11 4.7752 1.0272 2.3889 H 1 noname 0.0459 53 H12 3.8267 2.0340 3.6738 H 1 noname 0.0459 54 H13 5.1499 1.5930 6.0882 H 1 noname 0.0459 55 H14 5.9157 -0.1321 6.0433 H 1 noname 0.0459 56 H15 2.0530 -0.0702 5.0767 H 1 noname 0.0865 57 H16 2.3682 -4.8722 3.1458 H 1 noname 0.0528 58 H17 6.1221 2.8117 2.2552 H 1 noname 0.0580 59 H18 5.5086 3.4909 3.9065 H 1 noname 0.0580 60 H19 7.3641 2.1732 5.9516 H 1 noname 0.0580 61 H20 7.7785 0.6195 4.9625 H 1 noname 0.0580 62 H21 3.2393 -6.0351 4.7655 H 1 noname 0.0299 63 H22 2.6179 -4.8092 6.0599 H 1 noname 0.0299 64 H23 0.1319 -3.5469 3.2690 H 1 noname 0.0299 65 H24 0.2314 -5.4135 3.0040 H 1 noname 0.0299 66 H25 1.3274 -7.1645 4.8039 H 1 noname 0.0431 67 H26 1.6163 -6.7234 6.6167 H 1 noname 0.0431 68 H27 -0.4174 -3.8894 5.5189 H 1 noname 0.0431 69 H28 -1.5169 -5.0443 4.5082 H 1 noname 0.0431 70 H29 0.1926 -5.1023 7.5832 H 1 noname 0.0481 71 H30 -1.5854 -5.4081 7.0267 H 1 noname 0.0481 72 H31 -1.1962 -6.0500 9.7938 H 1 noname 0.0842 73 H32 -0.0579 -8.3313 6.2529 H 1 noname 0.0627 74 H33 0.1981 -10.4387 7.5626 H 1 noname 0.0638 75 H34 -0.4170 -10.2551 10.0291 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 2 8 6 9 1 9 7 10 1 10 8 11 1 11 9 12 2 12 11 13 2 13 12 13 1 14 13 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 2 19 17 19 1 20 17 20 2 21 18 21 1 22 18 20 1 23 19 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 21 26 1 28 22 27 1 29 23 28 1 30 24 25 2 31 26 29 1 32 26 30 1 33 27 31 1 34 28 31 1 35 29 32 1 36 30 33 1 37 32 34 1 38 33 34 1 39 34 35 1 40 35 36 1 41 36 37 2 42 36 38 1 43 37 39 1 44 38 40 2 45 39 41 2 46 40 41 1 47 4 42 1 48 5 43 1 49 5 44 1 50 7 45 1 51 7 46 1 52 8 47 1 53 9 48 1 54 10 49 1 55 11 50 1 56 12 51 1 57 22 52 1 58 22 53 1 59 23 54 1 60 23 55 1 61 24 56 1 62 26 57 1 63 27 58 1 64 27 59 1 65 28 60 1 66 28 61 1 67 29 62 1 68 29 63 1 69 30 64 1 70 30 65 1 71 32 66 1 72 32 67 1 73 33 68 1 74 33 69 1 75 35 70 1 76 35 71 1 77 37 72 1 78 38 73 1 79 40 74 1 80 41 75 1 @SUBSTRUCTURE 1 noname 1