@MOLECULE 71587467 77 76 1 SMALL USER_CHARGES @ATOM 1 O1 8.3255 -3.9514 13.4343 O.3 1 noname 0.0000 2 O2 6.7431 -3.0453 -0.1387 O.2 1 noname 0.0000 3 N1 1.1042 -5.5676 -0.8055 N.3 1 noname 0.0000 4 N2 5.6740 -4.8595 0.6351 N.3 1 noname 0.0000 5 C1 2.4790 -5.3398 -1.2476 C.3 1 noname 0.0000 6 C2 3.3930 -5.2139 -0.0271 C.3 1 noname 0.0000 7 C3 0.2308 -5.6878 -1.9718 C.3 1 noname 0.0000 8 C4 0.6646 -4.4429 0.0186 C.3 1 noname 0.0000 9 C5 1.0423 -6.7999 -0.0213 C.3 1 noname 0.0000 10 C6 4.8317 -4.9755 -0.4897 C.3 1 noname 0.0000 11 C7 5.9039 -4.8862 5.6173 C.3 1 noname 0.0000 12 C8 6.4712 -3.8758 4.6182 C.3 1 noname 0.0000 13 C9 6.2453 -4.4421 7.0411 C.3 1 noname 0.0000 14 C10 6.1299 -4.3198 3.1944 C.3 1 noname 0.0000 15 C11 8.5174 -5.9264 12.0673 C.3 1 noname 0.0000 16 C12 9.7408 -6.3864 12.8627 C.3 1 noname 0.0000 17 C13 7.6101 -5.0860 12.9680 C.3 1 noname 0.0000 18 C14 5.6780 -5.4525 8.0403 C.3 1 noname 0.0000 19 C15 6.6971 -3.3095 2.1952 C.3 1 noname 0.0000 20 C16 10.6482 -7.2269 11.9620 C.3 1 noname 0.0000 21 C17 6.3867 -4.6259 12.1726 C.3 1 noname 0.0000 22 C18 6.3714 -3.7332 0.8366 C.2 1 noname 0.0000 23 C19 6.0194 -5.0084 9.4641 C.3 1 noname 0.0000 24 C20 11.8716 -7.6869 12.7574 C.3 1 noname 0.0000 25 C21 5.6662 -5.7684 11.7031 C.2 1 noname 0.0000 26 C22 12.7789 -8.5273 11.8568 C.3 1 noname 0.0000 27 C23 5.4892 -5.9528 10.3979 C.2 1 noname 0.0000 28 C24 14.0023 -8.9874 12.6521 C.3 1 noname 0.0000 29 H1 2.5251 -4.4210 -1.8323 H 1 noname 0.0000 30 H2 2.8067 -6.1783 -1.8621 H 1 noname 0.0000 31 H3 3.0652 -4.3754 0.5873 H 1 noname 0.0000 32 H4 3.3468 -6.1327 0.5576 H 1 noname 0.0000 33 H5 -0.3604 -4.6127 0.3482 H 1 noname 0.0000 34 H6 0.7107 -3.5241 -0.5661 H 1 noname 0.0000 35 H7 1.3157 -4.3532 0.8881 H 1 noname 0.0000 36 H8 -0.7942 -5.8577 -1.6422 H 1 noname 0.0000 37 H9 0.2769 -4.7691 -2.5566 H 1 noname 0.0000 38 H10 0.5586 -6.5264 -2.5863 H 1 noname 0.0000 39 H11 0.0173 -6.9697 0.3083 H 1 noname 0.0000 40 H12 1.3701 -7.6384 -0.6357 H 1 noname 0.0000 41 H13 1.6935 -6.7102 0.8483 H 1 noname 0.0000 42 H14 4.8778 -4.0568 -1.0745 H 1 noname 0.0000 43 H15 5.1595 -5.8141 -1.1042 H 1 noname 0.0000 44 H16 4.8213 -4.9410 5.5036 H 1 noname 0.0000 45 H17 6.3393 -5.8675 5.4285 H 1 noname 0.0000 46 H18 6.0359 -2.8945 4.8069 H 1 noname 0.0000 47 H19 7.5539 -3.8210 4.7319 H 1 noname 0.0000 48 H20 5.8100 -3.4608 7.2299 H 1 noname 0.0000 49 H21 7.3280 -4.3873 7.1549 H 1 noname 0.0000 50 H22 7.9682 -6.7973 11.7095 H 1 noname 0.0000 51 H23 8.8415 -5.3265 11.2169 H 1 noname 0.0000 52 H24 5.0472 -4.3747 3.0806 H 1 noname 0.0000 53 H25 6.5652 -5.3011 3.0056 H 1 noname 0.0000 54 H26 9.4167 -6.9863 13.7132 H 1 noname 0.0000 55 H27 10.2900 -5.5156 13.2206 H 1 noname 0.0000 56 H28 7.2860 -5.6858 13.8184 H 1 noname 0.0000 57 H29 5.7486 -5.5951 1.2630 H 1 noname 0.0000 58 H30 4.5954 -5.5073 7.9265 H 1 noname 0.0000 59 H31 6.1133 -6.4338 7.8515 H 1 noname 0.0000 60 H32 10.0990 -8.0977 11.6042 H 1 noname 0.0000 61 H33 10.9723 -6.6270 11.1116 H 1 noname 0.0000 62 H34 6.2618 -2.3282 2.3840 H 1 noname 0.0000 63 H35 7.7798 -3.2547 2.3090 H 1 noname 0.0000 64 H36 5.7403 -4.0272 12.8143 H 1 noname 0.0000 65 H37 6.7108 -4.0261 11.3222 H 1 noname 0.0000 66 H38 11.5475 -8.2868 13.6079 H 1 noname 0.0000 67 H39 12.4208 -6.8160 13.1153 H 1 noname 0.0000 68 H40 5.5841 -4.0271 9.6528 H 1 noname 0.0000 69 H41 7.1020 -4.9536 9.5778 H 1 noname 0.0000 70 H42 5.2991 -6.4222 12.3496 H 1 noname 0.0000 71 H43 12.2297 -9.3982 11.4989 H 1 noname 0.0000 72 H44 13.1030 -7.9275 11.0063 H 1 noname 0.0000 73 H45 4.9904 -6.7437 10.0728 H 1 noname 0.0000 74 H46 7.7443 -3.4131 14.0112 H 1 noname 0.0000 75 H47 14.6487 -9.5861 12.0105 H 1 noname 0.0000 76 H48 13.6782 -9.5872 13.5026 H 1 noname 0.0000 77 H49 14.5515 -8.1165 13.0100 H 1 noname 0.0000 @BOND 1 17 1 1 2 1 74 1 3 2 22 2 4 3 5 1 5 3 7 1 6 3 8 1 7 3 9 1 8 4 10 1 9 4 22 1 10 4 57 1 11 5 6 1 12 5 29 1 13 5 30 1 14 6 10 1 15 6 31 1 16 6 32 1 17 7 36 1 18 7 37 1 19 7 38 1 20 8 33 1 21 8 34 1 22 8 35 1 23 9 39 1 24 9 40 1 25 9 41 1 26 10 42 1 27 10 43 1 28 11 12 1 29 11 13 1 30 11 44 1 31 11 45 1 32 12 14 1 33 12 46 1 34 12 47 1 35 13 18 1 36 13 48 1 37 13 49 1 38 14 19 1 39 14 52 1 40 14 53 1 41 15 16 1 42 15 17 1 43 15 50 1 44 15 51 1 45 16 20 1 46 16 54 1 47 16 55 1 48 17 21 1 49 17 56 1 50 18 23 1 51 18 58 1 52 18 59 1 53 19 22 1 54 19 62 1 55 19 63 1 56 20 24 1 57 20 60 1 58 20 61 1 59 21 25 1 60 21 64 1 61 21 65 1 62 23 27 1 63 23 68 1 64 23 69 1 65 24 26 1 66 24 66 1 67 24 67 1 68 25 27 2 69 25 70 1 70 26 28 1 71 26 71 1 72 26 72 1 73 27 73 1 74 28 75 1 75 28 76 1 76 28 77 1 @SUBSTRUCTURE 1 noname 1