@MOLECULE 102060394 74 79 1 SMALL USER_CHARGES @ATOM 1 O1 0.9882 -1.3232 -0.3708 O.3 1 noname -0.3141 2 O2 -0.4204 -0.7835 -2.0849 O.3 1 noname -0.3180 3 O3 3.0677 0.4880 3.3037 O.3 1 noname -0.2659 4 O4 -1.2407 -0.3251 2.2910 O.3 1 noname -0.2033 5 O5 0.3526 1.9489 -2.3026 O.3 1 noname -0.3920 6 O6 1.4567 -2.3776 -2.5277 O.3 1 noname -0.3306 7 O7 2.1933 5.2854 2.9586 O.3 1 noname -0.2671 8 O8 -3.3757 0.0067 2.9500 O.2 1 noname -0.2549 9 O9 5.5738 5.3547 5.5762 O.3 1 noname -0.2020 10 O10 4.2712 6.7676 4.2970 O.2 1 noname -0.2549 11 C1 0.6628 1.1058 0.0852 C.3 1 noname 0.0344 12 C2 0.0543 -0.4100 0.1909 C.3 1 noname 0.1375 13 C3 1.7937 1.3875 1.2270 C.3 1 noname 0.0033 14 C4 -1.0934 -0.8935 -0.8133 C.3 1 noname 0.1009 15 C5 2.3335 0.1628 2.0775 C.3 1 noname 0.0787 16 C6 -0.0838 -0.9289 1.6723 C.3 1 noname 0.1027 17 C7 1.2800 1.3460 -1.3833 C.3 1 noname 0.0705 18 C8 1.1762 -0.7589 2.5902 C.3 1 noname 0.0068 19 C9 0.9542 -1.1708 -1.8141 C.3 1 noname 0.2864 20 C10 1.8262 0.0767 -2.1100 C.3 1 noname 0.0562 21 C11 -0.4865 2.1886 0.2759 C.3 1 noname -0.0538 22 C12 1.4726 2.5229 2.2580 C.3 1 noname 0.0339 23 C13 -2.3350 0.0346 -0.8727 C.3 1 noname -0.0329 24 C14 -1.5682 -2.4090 -0.8678 C.3 1 noname -0.0329 25 C15 3.4464 -0.6272 1.3026 C.3 1 noname -0.0349 26 C16 2.5750 2.8613 3.1555 C.2 1 noname 0.0163 27 C17 3.3240 1.7866 3.6802 C.2 1 noname 0.0201 28 C18 2.8805 4.2145 3.4770 C.2 1 noname 0.0439 29 C19 4.3527 2.0382 4.6237 C.2 1 noname -0.0129 30 C20 -2.5212 -0.7886 2.4967 C.2 1 noname 0.1401 31 C21 1.2331 -2.3593 -3.9415 C.3 1 noname 0.0414 32 C22 3.9836 4.4375 4.3149 C.2 1 noname 0.0172 33 C23 4.6735 3.3879 4.9080 C.2 1 noname 0.0118 34 C24 5.0548 0.8998 5.2686 C.3 1 noname 0.0120 35 C25 -3.0265 -2.1442 2.2837 C.3 1 noname 0.0220 36 C26 5.7134 3.9457 5.7829 C.3 1 noname 0.0831 37 C27 4.5780 5.6254 4.7033 C.2 1 noname 0.0991 38 C28 1.0706 5.6395 3.7806 C.3 1 noname 0.0423 39 H1 2.6773 1.7943 0.7275 H 1 noname 0.0343 40 H2 -0.2250 -2.0110 1.6331 H 1 noname 0.0642 41 H3 2.1042 2.0666 -1.3474 H 1 noname 0.0610 42 H4 0.8457 -0.3870 3.5655 H 1 noname 0.0324 43 H5 1.6062 -1.7452 2.8113 H 1 noname 0.0324 44 H6 1.8557 0.2856 -3.1840 H 1 noname 0.0376 45 H7 2.8585 -0.1188 -1.8143 H 1 noname 0.0376 46 H8 -0.1084 3.1949 0.2801 H 1 noname 0.0238 47 H9 -1.1781 2.3360 -0.5206 H 1 noname 0.0238 48 H10 -1.0604 2.0093 1.1803 H 1 noname 0.0238 49 H11 0.5963 2.2652 2.8566 H 1 noname 0.0322 50 H12 1.2771 3.4456 1.7338 H 1 noname 0.0322 51 H13 -2.6472 0.3672 0.1183 H 1 noname 0.0261 52 H14 -3.1802 -0.4195 -1.3692 H 1 noname 0.0261 53 H15 -2.0839 0.8686 -1.5020 H 1 noname 0.0261 54 H16 -2.1840 -2.6886 -0.0384 H 1 noname 0.0261 55 H17 -2.2078 -2.5581 -1.7656 H 1 noname 0.0261 56 H18 -0.7364 -3.1278 -0.9086 H 1 noname 0.0261 57 H19 3.1676 -0.9703 0.3293 H 1 noname 0.0260 58 H20 3.7609 -1.5180 1.8485 H 1 noname 0.0260 59 H21 4.3159 0.0013 1.1135 H 1 noname 0.0260 60 H22 0.8423 2.0618 -3.1427 H 1 noname 0.2104 61 H23 1.5688 -3.3147 -4.3334 H 1 noname 0.0531 62 H24 0.1767 -2.2216 -4.1983 H 1 noname 0.0531 63 H25 1.8341 -1.5844 -4.4139 H 1 noname 0.0531 64 H26 4.3421 0.2767 5.8105 H 1 noname 0.0280 65 H27 5.5541 0.2983 4.5108 H 1 noname 0.0280 66 H28 5.8077 1.2224 5.9824 H 1 noname 0.0280 67 H29 -2.2417 -2.8457 2.0407 H 1 noname 0.0336 68 H30 -3.7659 -2.1347 1.4829 H 1 noname 0.0336 69 H31 -3.5814 -2.4516 3.1700 H 1 noname 0.0336 70 H32 5.4821 3.7061 6.8207 H 1 noname 0.0625 71 H33 6.7071 3.5428 5.5871 H 1 noname 0.0625 72 H34 0.5512 6.4902 3.3394 H 1 noname 0.0535 73 H35 0.3882 4.7923 3.8481 H 1 noname 0.0535 74 H36 1.4202 5.9049 4.7783 H 1 noname 0.0535 @BOND 1 12 1 1 2 1 19 1 3 2 14 1 4 2 19 1 5 3 15 1 6 3 27 1 7 16 4 1 8 4 30 1 9 17 5 1 10 5 60 1 11 19 6 1 12 6 31 1 13 7 28 1 14 7 38 1 15 8 30 2 16 9 36 1 17 9 37 1 18 10 37 2 19 11 12 1 20 11 13 1 21 11 17 1 22 11 21 1 23 12 14 1 24 12 16 1 25 13 15 1 26 13 22 1 27 13 39 1 28 14 23 1 29 14 24 1 30 15 18 1 31 15 25 1 32 16 18 1 33 16 40 1 34 17 20 1 35 17 41 1 36 18 42 1 37 18 43 1 38 19 20 1 39 20 44 1 40 20 45 1 41 21 46 1 42 21 47 1 43 21 48 1 44 22 26 1 45 22 49 1 46 22 50 1 47 23 51 1 48 23 52 1 49 23 53 1 50 24 54 1 51 24 55 1 52 24 56 1 53 25 57 1 54 25 58 1 55 25 59 1 56 26 27 2 57 26 28 1 58 27 29 1 59 28 32 2 60 29 33 2 61 29 34 1 62 30 35 1 63 31 61 1 64 31 62 1 65 31 63 1 66 32 33 1 67 32 37 1 68 33 36 1 69 34 64 1 70 34 65 1 71 34 66 1 72 35 67 1 73 35 68 1 74 35 69 1 75 36 70 1 76 36 71 1 77 38 72 1 78 38 73 1 79 38 74 1 @SUBSTRUCTURE 1 noname 1