@MOLECULE 72941910 70 69 1 SMALL USER_CHARGES @ATOM 1 P1 -9.9867 8.8962 0.0530 P 1 noname 0.0148 2 O1 -7.9593 0.7263 0.6745 O.3 1 noname -0.3789 3 O2 -8.8918 4.2509 0.7784 O.3 1 noname -0.3765 4 O3 -9.5418 7.5691 -0.5893 O.3 1 noname -0.1528 5 O4 -10.0995 9.9805 -1.0347 O.3 1 noname -0.1645 6 O5 -11.3562 8.7046 0.7309 O.3 1 noname -0.1645 7 O6 -9.0167 9.3022 1.0368 O.2 1 noname -0.1967 8 C1 -5.7510 -8.7792 2.3667 C.3 1 noname -0.0533 9 C2 -5.6390 -9.8565 3.4473 C.3 1 noname -0.0533 10 C3 -6.1930 -7.4608 3.0049 C.3 1 noname -0.0533 11 C4 -5.1970 -11.1750 2.8092 C.3 1 noname -0.0533 12 C5 -6.3051 -6.3835 1.9242 C.3 1 noname -0.0533 13 C6 -5.0849 -12.2523 3.8898 C.3 1 noname -0.0533 14 C7 -6.7471 -5.0650 2.5624 C.3 1 noname -0.0533 15 C8 -4.6429 -13.5707 3.2517 C.3 1 noname -0.0533 16 C9 -6.8592 -3.9877 1.4818 C.3 1 noname -0.0532 17 C10 -4.5308 -14.6480 4.3323 C.3 1 noname -0.0533 18 C11 -7.3012 -2.6693 2.1199 C.3 1 noname -0.0511 19 C12 -4.0888 -15.9665 3.6942 C.3 1 noname -0.0535 20 C13 -7.4132 -1.5920 1.0393 C.3 1 noname -0.0296 21 C14 -3.9768 -17.0438 4.7748 C.3 1 noname -0.0561 22 C15 -7.8553 -0.2735 1.6774 C.3 1 noname 0.0468 23 C16 -3.5347 -18.3622 4.1366 C.3 1 noname -0.0654 24 C17 -8.3695 1.9500 1.2668 C.3 1 noname 0.0701 25 C18 -8.4816 3.0273 0.1861 C.3 1 noname 0.0702 26 C19 -8.9958 5.2508 -0.2245 C.3 1 noname 0.0712 27 C20 -9.4378 6.5692 0.4136 C.3 1 noname 0.0859 28 H1 -6.4853 -9.0866 1.6220 H 1 noname 0.0266 29 H2 -4.7817 -8.6437 1.8869 H 1 noname 0.0266 30 H3 -6.6083 -9.9921 3.9271 H 1 noname 0.0266 31 H4 -4.9047 -9.5492 4.1920 H 1 noname 0.0266 32 H5 -7.1623 -7.5963 3.4847 H 1 noname 0.0266 33 H6 -5.4588 -7.1534 3.7495 H 1 noname 0.0266 34 H7 -5.9312 -11.4823 2.0645 H 1 noname 0.0266 35 H8 -4.2277 -11.0394 2.3294 H 1 noname 0.0266 36 H9 -7.0393 -6.6908 1.1796 H 1 noname 0.0266 37 H10 -5.3358 -6.2479 1.4444 H 1 noname 0.0266 38 H11 -6.0542 -12.3878 4.3696 H 1 noname 0.0266 39 H12 -4.3507 -11.9449 4.6345 H 1 noname 0.0266 40 H13 -7.7164 -5.2006 3.0422 H 1 noname 0.0266 41 H14 -6.0129 -4.7577 3.3071 H 1 noname 0.0266 42 H15 -5.3771 -13.8781 2.5070 H 1 noname 0.0266 43 H16 -3.6736 -13.4352 2.7719 H 1 noname 0.0266 44 H17 -7.5934 -4.2951 0.7371 H 1 noname 0.0266 45 H18 -5.8899 -3.8522 1.0020 H 1 noname 0.0266 46 H19 -5.5001 -14.7836 4.8121 H 1 noname 0.0266 47 H20 -3.7966 -14.3407 5.0770 H 1 noname 0.0266 48 H21 -8.2705 -2.8048 2.5997 H 1 noname 0.0267 49 H22 -6.5670 -2.3619 2.8646 H 1 noname 0.0267 50 H23 -4.8230 -16.2738 2.9495 H 1 noname 0.0266 51 H24 -3.1195 -15.8309 3.2143 H 1 noname 0.0266 52 H25 -8.1475 -1.8993 0.2946 H 1 noname 0.0290 53 H26 -6.4440 -1.4564 0.5595 H 1 noname 0.0290 54 H27 -4.9460 -17.1793 5.2546 H 1 noname 0.0264 55 H28 -3.2425 -16.7364 5.5195 H 1 noname 0.0264 56 H29 -8.8245 -0.4091 2.1572 H 1 noname 0.0566 57 H30 -7.1210 0.0338 2.4221 H 1 noname 0.0566 58 H31 -3.4549 -19.1297 4.9065 H 1 noname 0.0230 59 H32 -4.2690 -18.6696 3.3919 H 1 noname 0.0230 60 H33 -2.5655 -18.2267 3.6568 H 1 noname 0.0230 61 H34 -9.3388 1.8144 1.7466 H 1 noname 0.0590 62 H35 -7.6353 2.2573 2.0114 H 1 noname 0.0590 63 H36 -9.2158 2.7200 -0.5585 H 1 noname 0.0590 64 H37 -7.5123 3.1628 -0.2937 H 1 noname 0.0590 65 H38 -9.7300 4.9435 -0.9692 H 1 noname 0.0590 66 H39 -8.0265 5.3864 -0.7043 H 1 noname 0.0590 67 H40 -10.4071 6.4337 0.8934 H 1 noname 0.0601 68 H41 -8.7036 6.8766 1.1583 H 1 noname 0.0601 69 H42 -12.0163 8.4283 0.0614 H 1 noname 0.2283 70 H43 -10.7596 9.7042 -1.7042 H 1 noname 0.2283 @BOND 1 1 4 1 2 1 5 1 3 1 6 1 4 1 7 2 5 2 22 1 6 2 24 1 7 3 25 1 8 3 26 1 9 4 27 1 10 5 70 1 11 6 69 1 12 8 9 1 13 8 10 1 14 8 28 1 15 8 29 1 16 9 11 1 17 9 30 1 18 9 31 1 19 10 12 1 20 10 32 1 21 10 33 1 22 11 13 1 23 11 34 1 24 11 35 1 25 12 14 1 26 12 36 1 27 12 37 1 28 13 15 1 29 13 38 1 30 13 39 1 31 14 16 1 32 14 40 1 33 14 41 1 34 15 17 1 35 15 42 1 36 15 43 1 37 16 18 1 38 16 44 1 39 16 45 1 40 17 19 1 41 17 46 1 42 17 47 1 43 18 20 1 44 18 48 1 45 18 49 1 46 19 21 1 47 19 50 1 48 19 51 1 49 20 22 1 50 20 52 1 51 20 53 1 52 21 23 1 53 21 54 1 54 21 55 1 55 22 56 1 56 22 57 1 57 23 58 1 58 23 59 1 59 23 60 1 60 24 25 1 61 24 61 1 62 24 62 1 63 25 63 1 64 25 64 1 65 26 27 1 66 26 65 1 67 26 66 1 68 27 67 1 69 27 68 1 @SUBSTRUCTURE 1 noname 1