@MOLECULE 174729 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 3.3001 -3.2562 -1.4584 O.3 1 noname -0.3783 2 C1 3.8500 -1.9239 -1.7294 C.3 1 noname 0.0625 3 C2 1.8921 -3.4710 -1.1227 C.3 1 noname 0.0599 4 C3 3.1777 -0.7878 -0.8785 C.3 1 noname 0.0365 5 C4 1.0814 -2.1653 -0.8739 C.3 1 noname 0.0284 6 N1 1.9264 -1.1873 -0.2283 N.3 1 noname -0.0854 7 C5 4.1654 -0.2900 0.1786 C.3 1 noname -0.0469 8 C6 1.5763 -0.7553 1.0345 C.2 1 noname 0.0617 9 N2 1.4280 -1.7230 2.0004 N.2 1 noname -0.2242 10 C7 1.3742 0.6136 1.3877 C.2 1 noname 0.0080 11 C8 1.1879 -1.4732 3.3158 C.2 1 noname 0.0830 12 C9 1.1552 0.8536 2.7802 C.2 1 noname 0.0563 13 C10 1.3341 1.7407 0.5058 C.2 1 noname -0.0087 14 N3 1.0776 -0.1740 3.6697 N.2 1 noname -0.2173 15 C11 1.0629 -2.4990 4.2454 C.2 1 noname -0.0150 16 N4 0.9953 2.1356 3.2324 N.2 1 noname -0.2040 17 C12 1.1277 3.0530 1.0096 C.2 1 noname -0.0094 18 C13 0.8175 -2.2007 5.5807 C.2 1 noname -0.0082 19 C14 1.1832 -3.8230 3.8398 C.2 1 noname -0.0190 20 C15 0.9746 3.2266 2.4073 C.2 1 noname 0.0301 21 C16 0.6925 -3.2265 6.5103 C.2 1 noname -0.0302 22 C17 1.0582 -4.8488 4.7694 C.2 1 noname -0.0450 23 C18 0.8041 4.4999 2.9380 C.2 1 noname -0.0382 24 C19 0.8129 -4.5505 6.1047 C.2 1 noname -0.0306 25 C20 0.4348 -2.9132 7.9128 C.3 1 noname 0.0683 26 C21 1.2593 4.7852 4.2200 C.2 1 noname -0.0113 27 C22 0.1784 5.4879 2.1867 C.2 1 noname -0.0221 28 O2 -0.7887 -2.2007 8.0216 O.3 1 noname -0.3915 29 C23 1.0889 6.0586 4.7507 C.2 1 noname -0.0052 30 C24 0.0080 6.7613 2.7175 C.2 1 noname -0.0188 31 C25 0.4632 7.0466 3.9994 C.2 1 noname 0.0214 32 C26 1.5670 6.3582 6.0973 C.3 1 noname 0.0708 33 O3 0.2976 8.2833 4.5149 O.3 1 noname -0.2736 34 O4 0.4744 6.7653 6.9078 O.3 1 noname -0.3914 35 C27 1.4245 9.0851 4.1929 C.3 1 noname 0.0423 36 H1 4.8922 -1.9874 -1.4167 H 1 noname 0.0582 37 H2 3.6051 -1.7324 -2.7742 H 1 noname 0.0582 38 H3 1.4692 -3.9419 -2.0101 H 1 noname 0.0580 39 H4 1.9169 -4.0132 -0.1774 H 1 noname 0.0580 40 H5 2.8609 0.0167 -1.5423 H 1 noname 0.0492 41 H6 0.8280 -1.7356 -1.8430 H 1 noname 0.0459 42 H7 0.2939 -2.3890 -0.1542 H 1 noname 0.0459 43 H8 3.7659 -0.4913 1.1725 H 1 noname 0.0247 44 H9 5.1176 -0.8068 0.0581 H 1 noname 0.0247 45 H10 4.3165 0.7828 0.0581 H 1 noname 0.0247 46 H11 1.4629 1.5973 -0.5671 H 1 noname 0.0632 47 H12 1.0875 3.9099 0.3371 H 1 noname 0.0645 48 H13 0.7232 -1.1624 5.8988 H 1 noname 0.0634 49 H14 1.3756 -4.0569 2.7927 H 1 noname 0.0630 50 H15 1.1526 -5.8871 4.4514 H 1 noname 0.0622 51 H16 0.7148 -5.3549 6.8337 H 1 noname 0.0626 52 H17 0.2851 -3.8592 8.4332 H 1 noname 0.0614 53 H18 1.2174 -2.2289 8.2404 H 1 noname 0.0614 54 H19 1.7500 4.0104 4.8091 H 1 noname 0.0634 55 H20 -0.1785 5.2642 1.1815 H 1 noname 0.0630 56 H21 -1.0045 -2.0750 8.9486 H 1 noname 0.2105 57 H22 -0.4827 7.5361 2.1283 H 1 noname 0.0650 58 H23 1.9343 5.4254 6.5250 H 1 noname 0.0615 59 H24 2.2291 7.2207 6.0208 H 1 noname 0.0615 60 H25 0.7124 6.6767 7.8336 H 1 noname 0.2105 61 H26 1.9027 9.4253 5.1114 H 1 noname 0.0535 62 H27 2.1339 8.4975 3.6101 H 1 noname 0.0535 63 H28 1.1020 9.9478 3.6101 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 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 24 51 1 56 25 52 1 57 25 53 1 58 26 54 1 59 27 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