@MOLECULE 174644 67 71 1 SMALL USER_CHARGES @ATOM 1 O1 4.5398 1.4434 -1.9729 O.2 1 noname -0.2479 2 C1 4.3153 1.4500 -0.7433 C.2 1 noname 0.1483 3 O2 5.0929 0.7250 0.0888 O.3 1 noname -0.2044 4 C2 3.1456 2.2895 -0.1745 C.3 1 noname 0.1032 5 C3 5.6994 -0.4739 -0.3708 C.3 1 noname 0.0454 6 N1 2.0920 1.6377 0.5443 N.3 1 noname -0.1579 7 C4 3.7113 3.2962 0.8166 C.3 1 noname -0.0262 8 C5 1.2882 0.7091 -0.0371 C.2 1 noname 0.1044 9 C6 1.8074 2.1634 1.8286 C.3 1 noname 0.0070 10 C7 2.6507 3.4351 1.9147 C.3 1 noname -0.0378 11 N2 -0.0340 0.9199 -0.2482 N.2 1 noname -0.2016 12 N3 1.8680 -0.4006 -0.5329 N.2 1 noname -0.2085 13 C8 -0.7616 0.0787 -1.0238 C.2 1 noname 0.0599 14 C9 1.1950 -1.2995 -1.2907 C.2 1 noname 0.0658 15 N4 -2.0736 0.3798 -1.2745 N.2 1 noname -0.2033 16 C10 -0.1653 -1.0743 -1.6144 C.2 1 noname 0.0100 17 N5 1.9045 -2.3960 -1.5975 N.3 1 noname -0.0846 18 C11 -2.8657 -0.3877 -2.0914 C.2 1 noname 0.0302 19 C12 -0.9747 -1.8885 -2.4524 C.2 1 noname -0.0087 20 C13 2.6205 -2.5062 -2.8519 C.3 1 noname 0.0365 21 C14 2.0713 -3.3442 -0.5310 C.3 1 noname 0.0284 22 C15 -4.1887 -0.0252 -2.3163 C.2 1 noname -0.0382 23 C16 -2.3376 -1.5448 -2.7032 C.2 1 noname -0.0094 24 C17 3.9924 -3.2938 -2.7231 C.3 1 noname 0.0625 25 C18 2.8861 -1.1074 -3.4122 C.3 1 noname -0.0469 26 C19 3.5982 -3.4491 -0.1828 C.3 1 noname 0.0599 27 C20 -4.5573 1.3146 -2.2841 C.2 1 noname -0.0113 28 C21 -5.1430 -1.0026 -2.5734 C.2 1 noname -0.0221 29 O3 4.5010 -3.3961 -1.3361 O.3 1 noname -0.3783 30 C22 -5.8802 1.6771 -2.5090 C.2 1 noname -0.0052 31 C23 -6.4659 -0.6402 -2.7982 C.2 1 noname -0.0188 32 C24 -6.8345 0.6997 -2.7661 C.2 1 noname 0.0214 33 C25 -6.2674 3.0844 -2.4752 C.3 1 noname 0.0708 34 O4 -8.1194 1.0517 -2.9845 O.3 1 noname -0.2736 35 O5 -6.8092 3.4566 -3.7339 O.3 1 noname -0.3914 36 C26 -8.8203 1.0747 -1.7497 C.3 1 noname 0.0423 37 H1 2.6204 2.6630 -1.0535 H 1 noname 0.0580 38 H2 6.0048 -1.0774 0.4840 H 1 noname 0.0536 39 H3 4.9855 -1.0341 -0.9745 H 1 noname 0.0536 40 H4 6.5737 -0.2305 -0.9745 H 1 noname 0.0536 41 H5 4.5980 2.8497 1.2666 H 1 noname 0.0288 42 H6 3.7847 4.2550 0.3033 H 1 noname 0.0288 43 H7 0.7523 2.4369 1.8276 H 1 noname 0.0436 44 H8 2.1821 1.4398 2.5526 H 1 noname 0.0436 45 H9 3.1655 3.4245 2.8754 H 1 noname 0.0280 46 H10 2.0081 4.2748 1.6500 H 1 noname 0.0280 47 H11 -0.5473 -2.7828 -2.9058 H 1 noname 0.0632 48 H12 1.9184 -3.0558 -3.4789 H 1 noname 0.0492 49 H13 1.5523 -2.9120 0.3246 H 1 noname 0.0459 50 H14 1.7452 -4.3005 -0.9401 H 1 noname 0.0459 51 H15 -2.9652 -2.1562 -3.3517 H 1 noname 0.0645 52 H16 3.7992 -4.3250 -3.0186 H 1 noname 0.0582 53 H17 4.7483 -2.7091 -3.2474 H 1 noname 0.0582 54 H18 3.0193 -0.4056 -2.5889 H 1 noname 0.0247 55 H19 3.7884 -1.1261 -4.0233 H 1 noname 0.0247 56 H20 2.0397 -0.7941 -4.0233 H 1 noname 0.0247 57 H21 3.8528 -2.5624 0.3976 H 1 noname 0.0580 58 H22 3.7599 -4.4413 0.2385 H 1 noname 0.0580 59 H23 -3.8089 2.0811 -2.0825 H 1 noname 0.0634 60 H24 -4.8539 -2.0533 -2.5986 H 1 noname 0.0630 61 H25 -7.2143 -1.4066 -2.9998 H 1 noname 0.0650 62 H26 -7.0783 3.1794 -1.7530 H 1 noname 0.0615 63 H27 -5.3552 3.6678 -2.3503 H 1 noname 0.0615 64 H28 -7.0251 2.6670 -4.2354 H 1 noname 0.2105 65 H29 -9.0079 0.0531 -1.4193 H 1 noname 0.0535 66 H30 -8.2216 1.5944 -1.0017 H 1 noname 0.0535 67 H31 -9.7695 1.5944 -1.8804 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 6 9 1 9 7 10 1 10 8 11 2 11 8 12 1 12 9 10 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 17 1 18 14 16 1 19 15 18 1 20 16 19 2 21 20 17 1 22 17 21 1 23 18 22 1 24 18 23 2 25 19 23 1 26 20 24 1 27 20 25 1 28 21 26 1 29 22 27 2 30 22 28 1 31 24 29 1 32 26 29 1 33 27 30 1 34 28 31 2 35 30 32 2 36 30 33 1 37 31 32 1 38 32 34 1 39 33 35 1 40 34 36 1 41 4 37 1 42 5 38 1 43 5 39 1 44 5 40 1 45 7 41 1 46 7 42 1 47 9 43 1 48 9 44 1 49 10 45 1 50 10 46 1 51 19 47 1 52 20 48 1 53 21 49 1 54 21 50 1 55 23 51 1 56 24 52 1 57 24 53 1 58 25 54 1 59 25 55 1 60 25 56 1 61 26 57 1 62 26 58 1 63 27 59 1 64 28 60 1 65 31 61 1 66 33 62 1 67 33 63 1 68 35 64 1 69 36 65 1 70 36 66 1 71 36 67 1 @SUBSTRUCTURE 1 noname 1