@MOLECULE 35575 71 76 1 SMALL USER_CHARGES @ATOM 1 O1 11.7613 -6.9036 0.7974 O.2 1 noname -0.2329 2 C1 10.6895 -6.3537 1.1314 C.2 1 noname 0.1278 3 O2 9.5127 -6.8417 0.6847 O.3 1 noname -0.1906 4 N1 10.7087 -5.2799 1.9327 N.3 1 noname -0.1112 5 C2 9.4470 -7.4948 -0.5745 C.3 1 noname 0.0467 6 C3 9.5598 -4.6905 2.2907 C.2 1 noname -0.0025 7 C4 8.3810 -5.4969 2.3926 C.2 1 noname -0.0198 8 C5 9.5671 -3.2847 2.5536 C.2 1 noname -0.0198 9 C6 7.1573 -4.8638 2.7721 C.2 1 noname -0.0113 10 C7 8.3378 -2.6716 2.9302 C.2 1 noname -0.0113 11 C8 7.1223 -3.4487 3.0400 C.2 1 noname -0.0162 12 C9 5.9024 -2.8109 3.4225 C.2 1 noname 0.0746 13 N2 5.9019 -1.4642 3.6381 N.2 1 noname -0.2582 14 N3 4.7219 -3.4730 3.6208 N.2 1 noname -0.2426 15 C10 4.8360 -0.7444 4.0687 C.2 1 noname 0.0577 16 C11 3.6136 -2.8002 4.0435 C.2 1 noname 0.1132 17 N4 5.0416 0.5573 4.3407 N.3 1 noname -0.0868 18 C12 3.6427 -1.4405 4.2905 C.2 1 noname -0.0166 19 N5 2.3673 -3.2054 4.3132 N.3 1 noname 0.0477 20 C13 4.7496 1.5601 3.3394 C.3 1 noname 0.0281 21 C14 5.7377 0.8343 5.5716 C.3 1 noname 0.0281 22 C15 2.3953 -1.0573 4.7659 C.2 1 noname 0.0335 23 N6 1.6751 -2.1946 4.7623 N.2 1 noname -0.2883 24 C16 1.8912 -4.5203 4.0605 C.3 1 noname -0.0043 25 C17 5.8613 2.6553 3.3019 C.3 1 noname 0.0599 26 C18 7.1093 1.4535 5.1737 C.3 1 noname 0.0599 27 C19 2.4308 -5.4411 5.1917 C.3 1 noname -0.0195 28 C20 0.3711 -4.5421 3.6438 C.3 1 noname -0.0195 29 O3 7.1130 2.2418 3.9371 O.3 1 noname -0.3786 30 C21 1.3494 -6.4238 5.6032 C.3 1 noname 0.0004 31 C22 -0.5312 -4.7659 4.8811 C.3 1 noname 0.0004 32 N7 -0.0828 -5.9165 5.7080 N.3 1 noname -0.2988 33 C23 -0.5499 -5.7397 7.1030 C.3 1 noname 0.0249 34 C24 -0.5810 -7.0038 7.8974 C.2 1 noname -0.0138 35 C25 -0.9087 -6.9651 9.2761 C.2 1 noname 0.0056 36 C26 -0.2419 -8.2826 7.3262 C.2 1 noname -0.0329 37 N8 -0.8464 -8.1677 9.9526 N.2 1 noname -0.2519 38 C27 -0.1204 -9.5037 8.0234 C.2 1 noname -0.0244 39 C28 -0.4581 -9.3768 9.3849 C.2 1 noname -0.0025 40 H1 11.5891 -4.9148 2.2669 H 1 noname 0.1395 41 H2 9.4548 -8.5744 -0.4247 H 1 noname 0.0536 42 H3 8.5291 -7.2057 -1.0863 H 1 noname 0.0536 43 H4 10.3066 -7.2057 -1.1791 H 1 noname 0.0536 44 H5 8.4144 -6.5667 2.1862 H 1 noname 0.0639 45 H6 10.4820 -2.6982 2.4696 H 1 noname 0.0639 46 H7 6.2494 -5.4609 2.8573 H 1 noname 0.0630 47 H8 8.3272 -1.6012 3.1356 H 1 noname 0.0630 48 H9 4.7752 1.0272 2.3889 H 1 noname 0.0459 49 H10 3.8267 2.0340 3.6738 H 1 noname 0.0459 50 H11 5.1499 1.5930 6.0882 H 1 noname 0.0459 51 H12 5.9157 -0.1321 6.0433 H 1 noname 0.0459 52 H13 2.0530 -0.0702 5.0767 H 1 noname 0.0865 53 H14 2.3682 -4.8722 3.1458 H 1 noname 0.0528 54 H15 6.1221 2.8117 2.2552 H 1 noname 0.0580 55 H16 5.5086 3.4909 3.9065 H 1 noname 0.0580 56 H17 7.3641 2.1732 5.9516 H 1 noname 0.0580 57 H18 7.7785 0.6195 4.9625 H 1 noname 0.0580 58 H19 3.2393 -6.0351 4.7655 H 1 noname 0.0299 59 H20 2.6179 -4.8092 6.0599 H 1 noname 0.0299 60 H21 0.1319 -3.5469 3.2690 H 1 noname 0.0299 61 H22 0.2314 -5.4135 3.0040 H 1 noname 0.0299 62 H23 1.3274 -7.1645 4.8039 H 1 noname 0.0431 63 H24 1.6163 -6.7234 6.6167 H 1 noname 0.0431 64 H25 -0.4174 -3.8894 5.5189 H 1 noname 0.0431 65 H26 -1.5169 -5.0443 4.5082 H 1 noname 0.0431 66 H27 0.1926 -5.1023 7.5832 H 1 noname 0.0481 67 H28 -1.5854 -5.4081 7.0267 H 1 noname 0.0481 68 H29 -1.1962 -6.0500 9.7938 H 1 noname 0.0842 69 H30 -0.0579 -8.3313 6.2529 H 1 noname 0.0627 70 H31 0.1981 -10.4387 7.5626 H 1 noname 0.0638 71 H32 -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 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 19 1 20 16 18 1 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 19 24 1 26 20 25 1 27 21 26 1 28 22 23 2 29 24 27 1 30 24 28 1 31 25 29 1 32 26 29 1 33 27 30 1 34 28 31 1 35 30 32 1 36 31 32 1 37 32 33 1 38 33 34 1 39 34 35 2 40 34 36 1 41 35 37 1 42 36 38 2 43 37 39 2 44 38 39 1 45 4 40 1 46 5 41 1 47 5 42 1 48 5 43 1 49 7 44 1 50 8 45 1 51 9 46 1 52 10 47 1 53 20 48 1 54 20 49 1 55 21 50 1 56 21 51 1 57 22 52 1 58 24 53 1 59 25 54 1 60 25 55 1 61 26 56 1 62 26 57 1 63 27 58 1 64 27 59 1 65 28 60 1 66 28 61 1 67 30 62 1 68 30 63 1 69 31 64 1 70 31 65 1 71 33 66 1 72 33 67 1 73 35 68 1 74 36 69 1 75 38 70 1 76 39 71 1 @SUBSTRUCTURE 1 noname 1