@MOLECULE 174738 66 70 1 SMALL USER_CHARGES @ATOM 1 O1 3.3057 -3.2550 -1.4592 O.3 1 noname -0.3783 2 C1 3.8564 -1.9226 -1.7280 C.3 1 noname 0.0625 3 C2 1.8970 -3.4699 -1.1264 C.3 1 noname 0.0599 4 C3 3.1827 -0.7871 -0.8772 C.3 1 noname 0.0365 5 C4 1.0861 -2.1643 -0.8779 C.3 1 noname 0.0284 6 N1 1.9301 -1.1871 -0.2298 N.3 1 noname -0.0854 7 C5 4.1686 -0.2906 0.1822 C.3 1 noname -0.0469 8 C6 1.5777 -0.7562 1.0327 C.2 1 noname 0.0617 9 N2 1.4274 -1.7248 1.9974 N.2 1 noname -0.2242 10 C7 1.3752 0.6124 1.3869 C.2 1 noname 0.0080 11 C8 1.1849 -1.4762 3.3126 C.2 1 noname 0.0830 12 C9 1.1537 0.8511 2.7792 C.2 1 noname 0.0563 13 C10 1.3371 1.7404 0.5060 C.2 1 noname -0.0087 14 N3 1.0741 -0.1773 3.6676 N.2 1 noname -0.2173 15 C11 1.0579 -2.5028 4.2411 C.2 1 noname -0.0150 16 N4 0.9932 2.1328 3.2323 N.2 1 noname -0.2040 17 C12 1.1300 3.0523 1.0107 C.2 1 noname -0.0094 18 C13 0.8101 -2.2058 5.5761 C.2 1 noname -0.0081 19 C14 1.1787 -3.8265 3.8344 C.2 1 noname -0.0190 20 C15 0.9743 3.2245 2.4083 C.2 1 noname 0.0301 21 C16 0.6831 -3.2324 6.5046 C.2 1 noname -0.0301 22 C17 1.0517 -4.8531 4.7628 C.2 1 noname -0.0450 23 C18 0.8031 4.4974 2.9399 C.2 1 noname -0.0382 24 C19 0.8039 -4.5561 6.0979 C.2 1 noname -0.0305 25 C20 0.4228 -2.9204 7.9069 C.3 1 noname 0.0714 26 C21 1.2559 4.7814 4.2230 C.2 1 noname -0.0113 27 C22 0.1790 5.4863 2.1884 C.2 1 noname -0.0221 28 O2 -0.8007 -2.2078 8.0140 O.3 1 noname -0.3798 29 C23 1.0847 6.0542 4.7546 C.2 1 noname -0.0052 30 C24 0.0078 6.7591 2.7200 C.2 1 noname -0.0188 31 C25 -1.0539 -1.9043 9.3779 C.3 1 noname 0.0360 32 C26 0.4607 7.0431 4.0031 C.2 1 noname 0.0214 33 C27 1.5604 6.3525 6.1023 C.3 1 noname 0.0708 34 O3 0.2944 8.2794 4.5194 O.3 1 noname -0.2736 35 O4 0.4664 6.7590 6.9112 O.3 1 noname -0.3914 36 C28 1.4221 9.0812 4.2003 C.3 1 noname 0.0423 37 H1 4.8980 -1.9866 -1.4134 H 1 noname 0.0582 38 H2 3.6135 -1.7300 -2.7730 H 1 noname 0.0582 39 H3 1.4757 -3.9399 -2.0151 H 1 noname 0.0580 40 H4 1.9200 -4.0130 -0.1816 H 1 noname 0.0580 41 H5 2.8673 0.0180 -1.5409 H 1 noname 0.0492 42 H6 0.8346 -1.7336 -1.8471 H 1 noname 0.0459 43 H7 0.2973 -2.3885 -0.1599 H 1 noname 0.0459 44 H8 3.7671 -0.4928 1.1752 H 1 noname 0.0247 45 H9 5.1208 -0.8075 0.0631 H 1 noname 0.0247 46 H10 4.3201 0.7822 0.0631 H 1 noname 0.0247 47 H11 1.4679 1.5980 -0.5667 H 1 noname 0.0632 48 H12 1.0913 3.9098 0.3389 H 1 noname 0.0645 49 H13 0.7153 -1.1678 5.8950 H 1 noname 0.0634 50 H14 1.3731 -4.0594 2.7875 H 1 noname 0.0630 51 H15 1.1465 -5.8911 4.4439 H 1 noname 0.0622 52 H16 0.7043 -5.3612 6.8259 H 1 noname 0.0626 53 H17 0.2719 -3.8669 8.4261 H 1 noname 0.0617 54 H18 1.2050 -2.2366 8.2366 H 1 noname 0.0617 55 H19 1.7453 4.0059 4.8123 H 1 noname 0.0634 56 H20 -0.1761 5.2636 1.1822 H 1 noname 0.0630 57 H21 -0.4816 7.5346 2.1307 H 1 noname 0.0650 58 H22 -1.1588 -2.8306 9.9428 H 1 noname 0.0529 59 H23 -0.2236 -1.3247 9.7814 H 1 noname 0.0529 60 H24 -1.9737 -1.3247 9.4565 H 1 noname 0.0529 61 H25 1.9267 5.4192 6.5299 H 1 noname 0.0615 62 H26 2.2228 7.2149 6.0280 H 1 noname 0.0615 63 H27 0.7031 6.6711 7.8374 H 1 noname 0.2105 64 H28 1.8988 9.4202 5.1201 H 1 noname 0.0535 65 H29 2.1322 8.4941 3.6180 H 1 noname 0.0535 66 H30 1.1008 9.9448 3.6180 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 28 31 1 35 29 32 2 36 29 33 1 37 30 32 1 38 32 34 1 39 33 35 1 40 34 36 1 41 2 37 1 42 2 38 1 43 3 39 1 44 3 40 1 45 4 41 1 46 5 42 1 47 5 43 1 48 7 44 1 49 7 45 1 50 7 46 1 51 13 47 1 52 17 48 1 53 18 49 1 54 19 50 1 55 22 51 1 56 24 52 1 57 25 53 1 58 25 54 1 59 26 55 1 60 27 56 1 61 30 57 1 62 31 58 1 63 31 59 1 64 31 60 1 65 33 61 1 66 33 62 1 67 35 63 1 68 36 64 1 69 36 65 1 70 36 66 1 @SUBSTRUCTURE 1 noname 1