@MOLECULE 76960292 62 61 1 SMALL USER_CHARGES @ATOM 1 O1 6.8095 -6.1340 -0.5501 O.2 1 noname -0.2949 2 O2 8.9988 -2.0544 -1.2075 O.3 1 noname -0.2147 3 O3 6.8803 -2.5737 -1.6722 O.2 1 noname -0.2505 4 N1 6.5306 -4.1603 0.5386 N.3 1 noname -0.0654 5 C1 1.5384 -3.1786 -0.6003 C.3 1 noname -0.0533 6 C2 2.2367 -4.5009 -0.9861 C.3 1 noname -0.0528 7 C3 0.0773 -3.2665 -1.0033 C.3 1 noname -0.0530 8 C4 3.6711 -4.3600 -0.4323 C.3 1 noname -0.0450 9 C5 -0.6093 -1.9486 -0.6366 C.3 1 noname -0.0498 10 C6 4.6119 -5.5469 -0.6330 C.3 1 noname 0.0214 11 C7 -2.0513 -2.1033 -1.0834 C.3 1 noname -0.0350 12 C8 6.0011 -5.2767 -0.1485 C.2 1 noname 0.0438 13 C9 -2.8644 -0.9400 -0.8147 C.2 1 noname -0.0870 14 C10 -5.4998 -4.9044 -4.4336 C.3 1 noname -0.0498 15 C11 -4.1681 -0.8715 -1.1242 C.2 1 noname -0.0859 16 C12 -5.6262 -6.3735 -3.9484 C.3 1 noname -0.0532 17 C13 -6.2770 -3.9518 -3.4899 C.3 1 noname -0.0350 18 C14 -4.9252 -1.9347 -1.7593 C.3 1 noname -0.0169 19 C15 7.8649 -3.6556 0.2280 C.3 1 noname 0.0915 20 C16 -4.9351 -7.3657 -4.9183 C.3 1 noname -0.0561 21 C17 5.8292 -3.3827 1.5804 C.3 1 noname -0.0052 22 C18 -6.0469 -2.5609 -3.8512 C.2 1 noname -0.0870 23 C19 -5.4268 -1.6387 -3.0838 C.2 1 noname -0.0859 24 C20 -5.0641 -8.8429 -4.5070 C.3 1 noname -0.0654 25 C21 7.8755 -2.7480 -0.9333 C.2 1 noname 0.1425 26 H1 1.6033 -3.0190 0.4962 H 1 noname 0.0266 27 H2 2.0267 -2.3286 -1.1091 H 1 noname 0.0266 28 H3 1.7321 -5.3570 -0.5113 H 1 noname 0.0267 29 H4 2.2106 -4.6476 -2.0816 H 1 noname 0.0267 30 H5 -0.3734 -4.1127 -0.4742 H 1 noname 0.0267 31 H6 0.0358 -3.4552 -2.0817 H 1 noname 0.0267 32 H7 3.5554 -4.2353 0.6321 H 1 noname 0.0271 33 H8 4.1384 -3.4760 -0.8738 H 1 noname 0.0271 34 H9 -0.5547 -1.7766 0.4422 H 1 noname 0.0270 35 H10 -0.1336 -1.1130 -1.1561 H 1 noname 0.0270 36 H11 4.2101 -6.4576 -0.1892 H 1 noname 0.0361 37 H12 4.6740 -5.7480 -1.7114 H 1 noname 0.0361 38 H13 -2.4751 -2.9669 -0.5599 H 1 noname 0.0309 39 H14 -2.0578 -2.3014 -2.1593 H 1 noname 0.0309 40 H15 -2.4578 -0.1526 -0.3735 H 1 noname 0.0572 41 H16 -5.8815 -4.8099 -5.4545 H 1 noname 0.0270 42 H17 -4.4403 -4.6321 -4.4535 H 1 noname 0.0270 43 H18 -4.6596 -0.0376 -0.8847 H 1 noname 0.0575 44 H19 -6.6901 -6.6119 -3.8542 H 1 noname 0.0266 45 H20 -5.1718 -6.4583 -2.9546 H 1 noname 0.0266 46 H21 -7.3487 -4.1611 -3.5512 H 1 noname 0.0309 47 H22 -5.9778 -4.1903 -2.4675 H 1 noname 0.0309 48 H23 -5.7526 -2.2081 -1.1017 H 1 noname 0.0353 49 H24 -4.3149 -2.8252 -1.8858 H 1 noname 0.0353 50 H25 8.3056 -3.0842 1.0476 H 1 noname 0.0543 51 H26 8.5534 -4.4849 0.0460 H 1 noname 0.0543 52 H27 -5.3753 -7.2588 -5.9107 H 1 noname 0.0264 53 H28 -3.8707 -7.1306 -4.9798 H 1 noname 0.0264 54 H29 5.2527 -2.5508 1.1407 H 1 noname 0.0399 55 H30 5.1564 -4.0390 2.1325 H 1 noname 0.0399 56 H31 6.5690 -2.9101 2.2265 H 1 noname 0.0399 57 H32 -6.3489 -2.2771 -4.7503 H 1 noname 0.0572 58 H33 -5.2996 -0.7338 -3.4703 H 1 noname 0.0575 59 H34 -4.5536 -9.4696 -5.2382 H 1 noname 0.0230 60 H35 -6.1180 -9.1178 -4.4655 H 1 noname 0.0230 61 H36 -4.6120 -8.9876 -3.5258 H 1 noname 0.0230 62 H37 9.0625 -1.5148 -2.0180 H 1 noname 0.2213 @BOND 1 1 12 2 2 2 25 1 3 2 62 1 4 3 25 2 5 4 12 1 6 4 19 1 7 4 21 1 8 5 6 1 9 5 7 1 10 5 26 1 11 5 27 1 12 6 8 1 13 6 28 1 14 6 29 1 15 7 9 1 16 7 30 1 17 7 31 1 18 8 10 1 19 8 32 1 20 8 33 1 21 9 11 1 22 9 34 1 23 9 35 1 24 10 12 1 25 10 36 1 26 10 37 1 27 11 13 1 28 11 38 1 29 11 39 1 30 13 15 2 31 13 40 1 32 14 16 1 33 14 17 1 34 14 41 1 35 14 42 1 36 15 18 1 37 15 43 1 38 16 20 1 39 16 44 1 40 16 45 1 41 17 22 1 42 17 46 1 43 17 47 1 44 18 23 1 45 18 48 1 46 18 49 1 47 19 25 1 48 19 50 1 49 19 51 1 50 20 24 1 51 20 52 1 52 20 53 1 53 21 54 1 54 21 55 1 55 21 56 1 56 22 23 2 57 22 57 1 58 23 58 1 59 24 59 1 60 24 60 1 61 24 61 1 @SUBSTRUCTURE 1 noname 1