@MOLECULE 174741 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 3.2927 -3.2564 -1.4503 O.3 1 noname -0.3783 2 C1 3.8407 -1.9251 -1.7299 C.3 1 noname 0.0625 3 C2 1.8860 -3.4705 -1.1085 C.3 1 noname 0.0599 4 C3 3.1707 -0.7852 -0.8823 C.3 1 noname 0.0365 5 C4 1.0753 -2.1641 -0.8633 C.3 1 noname 0.0284 6 N1 1.9220 -1.1823 -0.2256 N.3 1 noname -0.0854 7 C5 4.1619 -0.2815 0.1688 C.3 1 noname -0.0469 8 C6 1.5762 -0.7442 1.0362 C.2 1 noname 0.0618 9 N2 1.4319 -1.7072 2.0075 N.2 1 noname -0.2236 10 C7 1.3744 0.6262 1.3834 C.2 1 noname 0.0085 11 C8 1.1964 -1.4510 3.3225 C.2 1 noname 0.0832 12 C9 1.1602 0.8731 2.7754 C.2 1 noname 0.0565 13 C10 1.3305 1.7489 0.4960 C.2 1 noname -0.0086 14 N3 1.0864 -0.1501 3.6703 N.2 1 noname -0.2166 15 C11 1.0753 -2.4722 4.2577 C.2 1 noname -0.0092 16 N4 1.0011 2.1573 3.2218 N.2 1 noname -0.2040 17 C12 1.1250 3.0637 0.9940 C.2 1 noname -0.0094 18 C13 0.8346 -2.1674 5.5923 C.2 1 noname 0.0088 19 C14 1.1951 -3.7982 3.8582 C.2 1 noname -0.0314 20 C15 0.9767 3.2441 2.3914 C.2 1 noname 0.0301 21 C16 0.7135 -3.1886 6.5275 C.2 1 noname 0.0124 22 C17 1.0741 -4.8194 4.7934 C.2 1 noname -0.0391 23 C18 0.8073 4.5199 2.9163 C.2 1 noname -0.0382 24 O2 0.4797 -2.8927 7.8237 O.3 1 noname -0.2764 25 C19 0.8333 -4.5146 6.1280 C.2 1 noname -0.0130 26 C20 1.2669 4.8119 4.1953 C.2 1 noname -0.0113 27 C21 0.1783 5.5038 2.1624 C.2 1 noname -0.0221 28 C22 -0.9209 -2.8398 8.0519 C.3 1 noname 0.0423 29 C23 1.0975 6.0878 4.7202 C.2 1 noname -0.0052 30 C24 0.0089 6.7797 2.6873 C.2 1 noname -0.0188 31 C25 0.4685 7.0717 3.9663 C.2 1 noname 0.0214 32 C26 1.5803 6.3945 6.0635 C.3 1 noname 0.0708 33 O3 0.3040 8.3108 4.4761 O.3 1 noname -0.2736 34 O4 0.4903 6.8049 6.8760 O.3 1 noname -0.3914 35 C27 1.4292 9.1117 4.1461 C.3 1 noname 0.0423 36 H1 4.8841 -1.9864 -1.4206 H 1 noname 0.0582 37 H2 3.5920 -1.7390 -2.7747 H 1 noname 0.0582 38 H3 1.4602 -3.9461 -1.9920 H 1 noname 0.0580 39 H4 1.9146 -4.0079 -0.1606 H 1 noname 0.0580 40 H5 2.8510 0.0157 -1.5489 H 1 noname 0.0492 41 H6 0.8182 -1.7394 -1.8336 H 1 noname 0.0459 42 H7 0.2906 -2.3847 -0.1396 H 1 noname 0.0459 43 H8 3.7679 -0.4818 1.1652 H 1 noname 0.0247 44 H9 5.1151 -0.7954 0.0450 H 1 noname 0.0247 45 H10 4.3088 0.7914 0.0450 H 1 noname 0.0247 46 H11 1.4555 1.6003 -0.5766 H 1 noname 0.0632 47 H12 1.0819 3.9171 0.3174 H 1 noname 0.0645 48 H13 0.7407 -1.1276 5.9055 H 1 noname 0.0657 49 H14 1.3839 -4.0371 2.8116 H 1 noname 0.0630 50 H15 1.1680 -5.8592 4.4802 H 1 noname 0.0623 51 H16 0.7384 -5.3154 6.8614 H 1 noname 0.0650 52 H17 1.7602 4.0404 4.7865 H 1 noname 0.0634 53 H18 -0.1821 5.2748 1.1595 H 1 noname 0.0630 54 H19 -1.1142 -2.8325 9.1246 H 1 noname 0.0535 55 H20 -1.3282 -1.9338 7.6032 H 1 noname 0.0535 56 H21 -1.3953 -3.7125 7.6032 H 1 noname 0.0535 57 H22 -0.4843 7.5512 2.0961 H 1 noname 0.0650 58 H23 1.9497 5.4640 6.4946 H 1 noname 0.0615 59 H24 2.2415 7.2570 5.9804 H 1 noname 0.0615 60 H25 0.7293 6.7149 7.8014 H 1 noname 0.2105 61 H26 1.9117 9.4551 5.0612 H 1 noname 0.0535 62 H27 2.1359 8.5223 3.5619 H 1 noname 0.0535 63 H28 1.1038 9.9724 3.5619 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 1 27 21 25 2 28 22 25 1 29 23 26 2 30 23 27 1 31 24 28 1 32 26 29 1 33 27 30 2 34 29 31 2 35 29 32 1 36 30 31 1 37 31 33 1 38 32 34 1 39 33 35 1 40 2 36 1 41 2 37 1 42 3 38 1 43 3 39 1 44 4 40 1 45 5 41 1 46 5 42 1 47 7 43 1 48 7 44 1 49 7 45 1 50 13 46 1 51 17 47 1 52 18 48 1 53 19 49 1 54 22 50 1 55 25 51 1 56 26 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 28 56 1 61 30 57 1 62 32 58 1 63 32 59 1 64 34 60 1 65 35 61 1 66 35 62 1 67 35 63 1 @SUBSTRUCTURE 1 noname 1