@MOLECULE 174731 64 68 1 SMALL USER_CHARGES @ATOM 1 O1 3.7056 -3.4235 -0.8194 O.3 1 noname -0.3783 2 C1 4.0546 -2.0795 -1.2913 C.3 1 noname 0.0625 3 C2 2.3864 -3.7462 -0.2741 C.3 1 noname 0.0599 4 C3 3.3642 -0.9323 -0.4703 C.3 1 noname 0.0365 5 C4 1.4640 -2.5133 -0.0440 C.3 1 noname 0.0284 6 N1 2.2610 -1.3859 0.3813 N.3 1 noname -0.0854 7 C5 4.4107 -0.2184 0.3877 C.3 1 noname -0.0469 8 C6 2.0234 -0.8545 1.6323 C.2 1 noname 0.0617 9 N2 2.1138 -1.7182 2.6987 N.2 1 noname -0.2243 10 C7 1.7059 0.5165 1.8755 C.2 1 noname 0.0080 11 C8 2.0129 -1.3494 4.0041 C.2 1 noname 0.0830 12 C9 1.6366 0.8864 3.2550 C.2 1 noname 0.0563 13 C10 1.4216 1.5274 0.9024 C.2 1 noname -0.0087 14 N3 1.7941 -0.0376 4.2422 N.2 1 noname -0.2173 15 C11 2.1285 -2.2722 5.0372 C.2 1 noname -0.0159 16 N4 1.3834 2.1871 3.5984 N.2 1 noname -0.2040 17 C12 1.1255 2.8589 1.3001 C.2 1 noname -0.0094 18 C13 2.0191 -1.8539 6.3582 C.2 1 noname -0.0115 19 C14 2.3536 -3.6133 4.7492 C.2 1 noname -0.0193 20 C15 1.1297 3.1706 2.6821 C.2 1 noname 0.0301 21 C16 2.1348 -2.7766 7.3913 C.2 1 noname -0.0353 22 C17 2.4692 -4.5361 5.7823 C.2 1 noname -0.0459 23 C18 0.8770 4.4703 3.1052 C.2 1 noname -0.0382 24 C19 2.3598 -4.1177 7.1034 C.2 1 noname -0.0339 25 C20 2.0199 -2.3372 8.7789 C.3 1 noname 0.0179 26 C21 1.4525 4.9435 4.2787 C.2 1 noname -0.0113 27 C22 0.0489 5.2969 2.3548 C.2 1 noname -0.0221 28 N5 3.3417 -1.9716 9.2853 N.3 1 noname -0.3265 29 C23 1.1998 6.2432 4.7018 C.2 1 noname -0.0052 30 C24 -0.2038 6.5966 2.7779 C.2 1 noname -0.0188 31 C25 0.3716 7.0698 3.9513 C.2 1 noname 0.0214 32 C26 1.8042 6.7402 5.9343 C.3 1 noname 0.0708 33 O2 0.1262 8.3321 4.3622 O.3 1 noname -0.2736 34 O3 0.7815 7.1184 6.8440 O.3 1 noname -0.3914 35 C27 1.1003 9.2067 3.8122 C.3 1 noname 0.0423 36 H1 5.1280 -1.9978 -1.1202 H 1 noname 0.0582 37 H2 3.6594 -2.0329 -2.3061 H 1 noname 0.0582 38 H3 1.9144 -4.3552 -1.0451 H 1 noname 0.0580 39 H4 2.5942 -4.1735 0.7069 H 1 noname 0.0580 40 H5 2.8731 -0.2450 -1.1592 H 1 noname 0.0492 41 H6 1.0415 -2.2237 -1.0062 H 1 noname 0.0459 42 H7 0.8054 -2.7365 0.7953 H 1 noname 0.0459 43 H8 4.1831 -0.3737 1.4423 H 1 noname 0.0247 44 H9 5.3988 -0.6217 0.1660 H 1 noname 0.0247 45 H10 4.3956 0.8487 0.1660 H 1 noname 0.0247 46 H11 1.4308 1.2792 -0.1590 H 1 noname 0.0632 47 H12 0.8996 3.6261 0.5596 H 1 noname 0.0645 48 H13 1.8426 -0.8022 6.5841 H 1 noname 0.0633 49 H14 2.4393 -3.9413 3.7133 H 1 noname 0.0630 50 H15 2.6457 -5.5877 5.5565 H 1 noname 0.0622 51 H16 2.4505 -4.8413 7.9135 H 1 noname 0.0626 52 H17 1.4221 -1.4258 8.7714 H 1 noname 0.0476 53 H18 1.6893 -3.2010 9.3557 H 1 noname 0.0476 54 H19 2.1019 4.2954 4.8671 H 1 noname 0.0634 55 H20 -0.4024 4.9258 1.4346 H 1 noname 0.0630 56 H21 4.0315 -2.6884 9.4603 H 1 noname 0.1187 57 H22 3.5651 -1.0023 9.4603 H 1 noname 0.1187 58 H23 -0.8532 7.2448 2.1894 H 1 noname 0.0650 59 H24 2.3307 5.9049 6.3960 H 1 noname 0.0615 60 H25 2.3442 7.6535 5.6843 H 1 noname 0.0615 61 H26 1.0949 7.0025 7.7440 H 1 noname 0.2105 62 H27 1.6458 9.6965 4.6189 H 1 noname 0.0535 63 H28 1.7961 8.6353 3.1978 H 1 noname 0.0535 64 H29 0.6069 9.9598 3.1978 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 2 15 11 15 1 16 12 16 2 17 12 14 1 18 13 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 20 2 23 18 21 1 24 19 22 2 25 20 23 1 26 21 24 2 27 21 25 1 28 22 24 1 29 23 26 2 30 23 27 1 31 25 28 1 32 26 29 1 33 27 30 2 34 29 31 2 35 29 32 1 36 30 31 1 37 31 33 1 38 32 34 1 39 33 35 1 40 2 36 1 41 2 37 1 42 3 38 1 43 3 39 1 44 4 40 1 45 5 41 1 46 5 42 1 47 7 43 1 48 7 44 1 49 7 45 1 50 13 46 1 51 17 47 1 52 18 48 1 53 19 49 1 54 22 50 1 55 24 51 1 56 25 52 1 57 25 53 1 58 26 54 1 59 27 55 1 60 28 56 1 61 28 57 1 62 30 58 1 63 32 59 1 64 32 60 1 65 34 61 1 66 35 62 1 67 35 63 1 68 35 64 1 @SUBSTRUCTURE 1 noname 1