@MOLECULE 50400345 69 72 1 SMALL USER_CHARGES @ATOM 1 O1 -4.3511 2.2426 1.2785 O.2 1 noname -0.2511 2 C1 -3.6757 2.0448 0.2454 C.2 1 noname 0.0542 3 O2 -4.2913 1.7237 -0.9124 O.3 1 noname -0.1957 4 N1 -2.3406 2.1517 0.2872 N.3 1 noname -0.0237 5 C2 -5.5166 1.0064 -0.8898 C.3 1 noname 0.0710 6 C3 -1.4761 1.9290 -0.9076 C.3 1 noname 0.0510 7 C4 -1.6000 2.5021 1.5293 C.3 1 noname 0.0127 8 C5 -5.9976 0.7732 -2.3234 C.3 1 noname -0.0357 9 C6 -5.3060 -0.3413 -0.1969 C.3 1 noname -0.0357 10 C7 -6.5666 1.8146 -0.1247 C.3 1 noname -0.0357 11 C8 -0.3562 1.0148 -0.5922 C.2 1 noname 0.0298 12 C9 -0.6520 1.3478 1.9469 C.3 1 noname -0.0094 13 N2 0.3417 0.4740 -1.6277 N.2 1 noname -0.2474 14 C10 -0.0014 0.7207 0.7515 C.2 1 noname 0.0017 15 C11 1.3752 -0.3912 -1.4515 C.2 1 noname 0.0724 16 C12 1.0367 -0.2188 0.8847 C.2 1 noname 0.0500 17 N3 1.6577 -0.7311 -0.1914 N.2 1 noname -0.2305 18 C13 2.1688 -0.9466 -2.4992 C.2 1 noname -0.0185 19 N4 1.5720 -0.6226 2.0204 N.3 1 noname -0.0910 20 C14 3.2905 -1.8169 -2.2164 C.2 1 noname -0.0122 21 C15 1.8294 -0.6215 -3.8455 C.2 1 noname -0.0122 22 C16 1.0517 -1.8206 2.6464 C.3 1 noname 0.0281 23 C17 2.8290 0.0323 2.3061 C.3 1 noname 0.0281 24 C18 4.0590 -2.3700 -3.2878 C.2 1 noname -0.0223 25 C19 2.5843 -1.1636 -4.9326 C.2 1 noname -0.0223 26 C20 2.1791 -2.5293 3.4380 C.3 1 noname 0.0599 27 C21 3.8715 -1.1117 2.2218 C.3 1 noname 0.0599 28 C22 3.6809 -2.0292 -4.6242 C.2 1 noname -0.0037 29 O3 3.5257 -2.3588 2.9136 O.3 1 noname -0.3786 30 N5 4.3888 -2.5462 -5.6378 N.3 1 noname -0.1344 31 C23 3.7974 -2.7805 -6.8172 C.2 1 noname 0.0382 32 O4 4.4577 -3.2627 -7.7626 O.2 1 noname -0.2747 33 N6 2.4981 -2.4978 -6.9830 N.3 1 noname -0.0587 34 C24 1.8757 -2.7444 -8.2240 C.3 1 noname 0.0011 35 C25 0.4032 -2.3365 -8.1460 C.3 1 noname -0.0521 36 H1 -2.0920 1.4148 -1.6454 H 1 noname 0.0503 37 H2 -1.0259 2.8918 -1.1493 H 1 noname 0.0503 38 H3 -0.9744 3.3562 1.2703 H 1 noname 0.0440 39 H4 -2.3564 2.5969 2.3084 H 1 noname 0.0440 40 H5 -6.0620 -0.2978 -2.5153 H 1 noname 0.0259 41 H6 -6.9805 1.2257 -2.4550 H 1 noname 0.0259 42 H7 -5.2929 1.2257 -3.0211 H 1 noname 0.0259 43 H8 -5.3278 -0.2016 0.8839 H 1 noname 0.0259 44 H9 -6.0993 -1.0287 -0.4905 H 1 noname 0.0259 45 H10 -4.3407 -0.7539 -0.4905 H 1 noname 0.0259 46 H11 -6.4087 1.6931 0.9469 H 1 noname 0.0259 47 H12 -6.4767 2.8685 -0.3880 H 1 noname 0.0259 48 H13 -7.5624 1.4580 -0.3880 H 1 noname 0.0259 49 H14 0.1574 1.7931 2.5253 H 1 noname 0.0331 50 H15 -1.2733 0.5688 2.3889 H 1 noname 0.0331 51 H16 3.5589 -2.0579 -1.1878 H 1 noname 0.0630 52 H17 0.9895 0.0442 -4.0445 H 1 noname 0.0630 53 H18 0.3060 -1.4754 3.3626 H 1 noname 0.0459 54 H19 0.7572 -2.4745 1.8256 H 1 noname 0.0459 55 H20 3.0100 0.7378 1.4952 H 1 noname 0.0459 56 H21 2.7743 0.3874 3.3353 H 1 noname 0.0459 57 H22 4.9047 -3.0293 -3.0923 H 1 noname 0.0639 58 H23 2.3313 -0.9242 -5.9655 H 1 noname 0.0639 59 H24 2.2145 -2.0582 4.4203 H 1 noname 0.0580 60 H25 1.9943 -3.6002 3.3534 H 1 noname 0.0580 61 H26 3.9312 -1.3967 1.1715 H 1 noname 0.0580 62 H27 4.7612 -0.7560 2.7414 H 1 noname 0.0580 63 H28 5.3682 -2.7593 -5.5128 H 1 noname 0.1384 64 H29 2.0013 -2.1095 -6.1940 H 1 noname 0.1323 65 H30 2.3742 -2.0834 -8.9330 H 1 noname 0.0430 66 H31 1.9223 -3.8248 -8.3605 H 1 noname 0.0430 67 H32 0.1040 -2.2537 -7.1011 H 1 noname 0.0243 68 H33 0.2657 -1.3750 -8.6406 H 1 noname 0.0243 69 H34 -0.2093 -3.0904 -8.6406 H 1 noname 0.0243 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 7 12 1 12 11 13 2 13 11 14 1 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 15 18 1 19 16 19 1 20 16 17 1 21 18 20 2 22 18 21 1 23 19 22 1 24 19 23 1 25 20 24 1 26 21 25 2 27 22 26 1 28 23 27 1 29 24 28 2 30 25 28 1 31 26 29 1 32 27 29 1 33 28 30 1 34 30 31 1 35 31 32 2 36 31 33 1 37 33 34 1 38 34 35 1 39 6 36 1 40 6 37 1 41 7 38 1 42 7 39 1 43 8 40 1 44 8 41 1 45 8 42 1 46 9 43 1 47 9 44 1 48 9 45 1 49 10 46 1 50 10 47 1 51 10 48 1 52 12 49 1 53 12 50 1 54 20 51 1 55 21 52 1 56 22 53 1 57 22 54 1 58 23 55 1 59 23 56 1 60 24 57 1 61 25 58 1 62 26 59 1 63 26 60 1 64 27 61 1 65 27 62 1 66 30 63 1 67 33 64 1 68 34 65 1 69 34 66 1 70 35 67 1 71 35 68 1 72 35 69 1 @SUBSTRUCTURE 1 noname 1