@MOLECULE 50400343 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 -4.3511 2.2426 1.2785 O.2 1 noname -0.2518 2 C1 -3.6757 2.0448 0.2454 C.2 1 noname 0.0519 3 O2 -4.2913 1.7237 -0.9124 O.3 1 noname -0.2023 4 N1 -2.3406 2.1517 0.2872 N.3 1 noname -0.0242 5 C2 -5.5166 1.0064 -0.8898 C.3 1 noname 0.0467 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 -0.3562 1.0148 -0.5922 C.2 1 noname 0.0298 9 C6 -0.6520 1.3478 1.9469 C.3 1 noname -0.0094 10 N2 0.3417 0.4740 -1.6277 N.2 1 noname -0.2474 11 C7 -0.0014 0.7207 0.7515 C.2 1 noname 0.0017 12 C8 1.3752 -0.3912 -1.4515 C.2 1 noname 0.0724 13 C9 1.0367 -0.2188 0.8847 C.2 1 noname 0.0500 14 N3 1.6577 -0.7311 -0.1914 N.2 1 noname -0.2305 15 C10 2.1688 -0.9466 -2.4992 C.2 1 noname -0.0185 16 N4 1.5720 -0.6226 2.0204 N.3 1 noname -0.0910 17 C11 3.2905 -1.8169 -2.2164 C.2 1 noname -0.0122 18 C12 1.8294 -0.6215 -3.8455 C.2 1 noname -0.0122 19 C13 1.0517 -1.8206 2.6464 C.3 1 noname 0.0281 20 C14 2.8290 0.0323 2.3061 C.3 1 noname 0.0281 21 C15 4.0590 -2.3700 -3.2878 C.2 1 noname -0.0223 22 C16 2.5843 -1.1636 -4.9326 C.2 1 noname -0.0223 23 C17 2.1791 -2.5293 3.4380 C.3 1 noname 0.0599 24 C18 3.8715 -1.1117 2.2218 C.3 1 noname 0.0599 25 C19 3.6809 -2.0292 -4.6242 C.2 1 noname -0.0037 26 O3 3.5257 -2.3588 2.9136 O.3 1 noname -0.3786 27 N5 4.3888 -2.5462 -5.6378 N.3 1 noname -0.1344 28 C20 3.7974 -2.7805 -6.8172 C.2 1 noname 0.0382 29 O4 4.4577 -3.2627 -7.7626 O.2 1 noname -0.2747 30 N6 2.4981 -2.4978 -6.9830 N.3 1 noname -0.0587 31 C21 1.8757 -2.7444 -8.2240 C.3 1 noname 0.0011 32 C22 0.4032 -2.3365 -8.1460 C.3 1 noname -0.0521 33 H1 -5.8161 0.8312 0.1436 H 1 noname 0.0536 34 H2 -6.2868 1.5869 -1.3977 H 1 noname 0.0536 35 H3 -5.3876 0.0507 -1.3977 H 1 noname 0.0536 36 H4 -2.0920 1.4148 -1.6454 H 1 noname 0.0503 37 H5 -1.0259 2.8918 -1.1493 H 1 noname 0.0503 38 H6 -0.9744 3.3562 1.2703 H 1 noname 0.0440 39 H7 -2.3564 2.5969 2.3084 H 1 noname 0.0440 40 H8 0.1574 1.7931 2.5253 H 1 noname 0.0331 41 H9 -1.2733 0.5688 2.3889 H 1 noname 0.0331 42 H10 3.5589 -2.0579 -1.1878 H 1 noname 0.0630 43 H11 0.9895 0.0442 -4.0445 H 1 noname 0.0630 44 H12 0.3060 -1.4754 3.3626 H 1 noname 0.0459 45 H13 0.7572 -2.4745 1.8256 H 1 noname 0.0459 46 H14 3.0100 0.7378 1.4952 H 1 noname 0.0459 47 H15 2.7743 0.3874 3.3353 H 1 noname 0.0459 48 H16 4.9047 -3.0293 -3.0923 H 1 noname 0.0639 49 H17 2.3313 -0.9242 -5.9655 H 1 noname 0.0639 50 H18 2.2145 -2.0582 4.4203 H 1 noname 0.0580 51 H19 1.9943 -3.6002 3.3534 H 1 noname 0.0580 52 H20 3.9312 -1.3967 1.1715 H 1 noname 0.0580 53 H21 4.7612 -0.7560 2.7414 H 1 noname 0.0580 54 H22 5.3682 -2.7593 -5.5128 H 1 noname 0.1384 55 H23 2.0013 -2.1095 -6.1940 H 1 noname 0.1323 56 H24 2.3742 -2.0834 -8.9330 H 1 noname 0.0430 57 H25 1.9223 -3.8248 -8.3605 H 1 noname 0.0430 58 H26 0.1040 -2.2537 -7.1011 H 1 noname 0.0243 59 H27 0.2657 -1.3750 -8.6406 H 1 noname 0.0243 60 H28 -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 6 8 1 8 7 9 1 9 8 10 2 10 8 11 1 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 16 1 17 13 14 1 18 15 17 2 19 15 18 1 20 16 19 1 21 16 20 1 22 17 21 1 23 18 22 2 24 19 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 26 1 30 25 27 1 31 27 28 1 32 28 29 2 33 28 30 1 34 30 31 1 35 31 32 1 36 5 33 1 37 5 34 1 38 5 35 1 39 6 36 1 40 6 37 1 41 7 38 1 42 7 39 1 43 9 40 1 44 9 41 1 45 17 42 1 46 18 43 1 47 19 44 1 48 19 45 1 49 20 46 1 50 20 47 1 51 21 48 1 52 22 49 1 53 23 50 1 54 23 51 1 55 24 52 1 56 24 53 1 57 27 54 1 58 30 55 1 59 31 56 1 60 31 57 1 61 32 58 1 62 32 59 1 63 32 60 1 @SUBSTRUCTURE 1 noname 1