@MOLECULE 174393 67 71 1 SMALL USER_CHARGES @ATOM 1 O1 6.8866 3.0715 4.1508 O.2 1 noname -0.2557 2 C1 6.2661 3.2992 3.0899 C.2 1 noname 0.0981 3 O2 6.8764 3.9517 2.0777 O.3 1 noname -0.2081 4 C2 4.9478 2.8807 2.9522 C.2 1 noname 0.0294 5 C3 7.8915 4.9046 2.3570 C.3 1 noname 0.0457 6 C4 4.2718 3.1602 1.7228 C.2 1 noname 0.0570 7 C5 4.3366 2.1928 4.0467 C.2 1 noname 0.0098 8 O3 4.8982 3.8070 0.7170 O.3 1 noname -0.2668 9 C6 2.9175 2.7356 1.5909 C.2 1 noname 0.0108 10 C7 2.9849 1.7707 3.8944 C.2 1 noname -0.0296 11 C8 5.5336 2.8615 -0.1307 C.3 1 noname 0.0423 12 C9 2.2552 2.0435 2.6726 C.2 1 noname 0.0022 13 C10 0.8839 1.6829 2.5009 C.2 1 noname 0.0307 14 N1 0.3828 1.4377 1.2362 N.2 1 noname -0.2006 15 C11 -0.0168 1.6267 3.6161 C.2 1 noname -0.0069 16 C12 -0.9198 1.1538 0.9703 C.2 1 noname 0.0519 17 C13 -1.3568 1.3141 3.4001 C.2 1 noname -0.0129 18 N2 -1.3868 0.9921 -0.3068 N.2 1 noname -0.2299 19 C14 -1.8073 1.0706 2.0763 C.2 1 noname -0.0086 20 C15 -2.7046 0.7198 -0.5707 C.2 1 noname 0.0954 21 C16 -3.1435 0.7764 1.7625 C.2 1 noname 0.0569 22 N3 -3.5253 0.6111 0.4884 N.2 1 noname -0.2365 23 N4 -3.3171 0.5759 -1.7883 N.3 1 noname -0.0528 24 N5 -4.1353 0.7628 2.6260 N.3 1 noname -0.0852 25 C17 -3.0307 1.5261 -2.8487 C.3 1 noname 0.0380 26 C18 -4.3825 -0.4160 -1.9398 C.3 1 noname 0.0299 27 C19 -4.4844 -0.4449 3.3101 C.3 1 noname 0.0365 28 C20 -4.9178 1.9535 2.6381 C.3 1 noname 0.0284 29 C21 -4.3309 2.0398 -3.5502 C.3 1 noname 0.0625 30 C22 -2.1244 0.9292 -3.9377 C.3 1 noname -0.0468 31 C23 -5.7089 0.2739 -2.3779 C.3 1 noname 0.0600 32 C24 -6.0335 -0.5482 3.5542 C.3 1 noname 0.0625 33 C25 -3.7518 -0.5008 4.6522 C.3 1 noname -0.0469 34 C26 -6.3560 1.5554 2.1628 C.3 1 noname 0.0599 35 O4 -5.5762 1.6319 -2.9041 O.3 1 noname -0.3783 36 O5 -6.8763 0.2752 2.6744 O.3 1 noname -0.3783 37 H1 8.0038 5.0101 3.4361 H 1 noname 0.0536 38 H2 8.8340 4.5687 1.9247 H 1 noname 0.0536 39 H3 7.6158 5.8664 1.9247 H 1 noname 0.0536 40 H4 4.8841 1.9962 4.9685 H 1 noname 0.0632 41 H5 2.3871 2.9407 0.6610 H 1 noname 0.0657 42 H6 2.5070 1.2370 4.7159 H 1 noname 0.0629 43 H7 6.0383 2.1103 0.4768 H 1 noname 0.0535 44 H8 4.7863 2.3778 -0.7598 H 1 noname 0.0535 45 H9 6.2638 3.3705 -0.7598 H 1 noname 0.0535 46 H10 0.3192 1.8229 4.6343 H 1 noname 0.0645 47 H11 -2.0384 1.2612 4.2490 H 1 noname 0.0632 48 H12 -2.5146 2.3102 -2.2947 H 1 noname 0.0493 49 H13 -4.0620 -1.0645 -2.7552 H 1 noname 0.0459 50 H14 -4.5382 -0.8297 -0.9434 H 1 noname 0.0459 51 H15 -4.1354 -1.2278 2.6367 H 1 noname 0.0492 52 H16 -4.9657 2.2660 3.6812 H 1 noname 0.0459 53 H17 -4.4698 2.6102 1.8924 H 1 noname 0.0459 54 H18 -4.3285 3.1267 -3.4677 H 1 noname 0.0582 55 H19 -4.3701 1.5679 -4.5320 H 1 noname 0.0582 56 H20 -2.1654 -0.1589 -3.8883 H 1 noname 0.0247 57 H21 -2.4666 1.2616 -4.9177 H 1 noname 0.0247 58 H22 -1.0985 1.2616 -3.7790 H 1 noname 0.0247 59 H23 -6.0970 -0.3006 -3.2190 H 1 noname 0.0580 60 H24 -6.3104 0.3953 -1.4770 H 1 noname 0.0580 61 H25 -6.3212 -1.5719 3.3143 H 1 noname 0.0582 62 H26 -6.2213 -0.1486 4.5507 H 1 noname 0.0582 63 H27 -3.5958 -1.5410 4.9380 H 1 noname 0.0247 64 H28 -2.7877 -0.0006 4.5610 H 1 noname 0.0247 65 H29 -4.3501 -0.0006 5.4138 H 1 noname 0.0247 66 H30 -7.0364 2.3015 2.5731 H 1 noname 0.0580 67 H31 -6.2967 1.4061 1.0847 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 1 11 9 12 2 12 10 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 16 19 1 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 20 23 1 25 21 24 1 26 21 22 1 27 25 23 1 28 23 26 1 29 27 24 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 27 32 1 35 27 33 1 36 28 34 1 37 29 35 1 38 31 35 1 39 32 36 1 40 34 36 1 41 5 37 1 42 5 38 1 43 5 39 1 44 7 40 1 45 9 41 1 46 10 42 1 47 11 43 1 48 11 44 1 49 11 45 1 50 15 46 1 51 17 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 28 52 1 57 28 53 1 58 29 54 1 59 29 55 1 60 30 56 1 61 30 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 32 61 1 66 32 62 1 67 33 63 1 68 33 64 1 69 33 65 1 70 34 66 1 71 34 67 1 @SUBSTRUCTURE 1 noname 1