@MOLECULE 136513 57 62 1 SMALL USER_CHARGES @ATOM 1 P1 7.4859 1.8996 10.2730 P 1 noname 0.0198 2 O1 7.8581 3.2812 10.1111 O.2 1 noname -0.1955 3 O2 6.2521 1.5950 9.4031 O.3 1 noname -0.1397 4 O3 7.1513 1.6279 11.7515 O.3 1 noname -0.1638 5 O4 8.6562 0.9982 9.8376 O.3 1 noname -0.1638 6 C1 5.8851 0.2326 9.5627 C.3 1 noname 0.1491 7 N1 4.7555 -0.0463 8.7663 N.3 1 noname 0.0161 8 N2 4.6947 0.0752 7.4850 N.2 1 noname -0.2576 9 C2 3.5709 -0.4809 9.2197 C.2 1 noname 0.0019 10 C3 3.4504 -0.2530 7.0886 C.2 1 noname 0.0955 11 N3 2.7547 -0.6342 8.1710 N.2 1 noname -0.1807 12 C4 2.9048 -0.0607 5.8013 C.2 1 noname 0.0405 13 C5 1.6622 -0.6815 5.4403 C.2 1 noname 0.0653 14 C6 3.5660 0.9040 4.9764 C.2 1 noname 0.0012 15 F1 1.1280 -1.6012 6.1896 F 1 noname -0.1578 16 C7 1.0348 -0.2588 4.2382 C.2 1 noname 0.0263 17 C8 2.9268 1.3176 3.7896 C.2 1 noname -0.0277 18 C9 1.6533 0.7573 3.4271 C.2 1 noname -0.0039 19 C10 1.0232 1.2396 2.2265 C.2 1 noname 0.0614 20 C11 1.4915 2.1472 1.2945 C.2 1 noname 0.0214 21 C12 -0.2369 0.9065 1.7009 C.2 1 noname 0.0444 22 N4 2.6755 2.8139 1.2283 N.2 1 noname -0.1905 23 N5 0.5812 2.3498 0.3191 N.3 1 noname -0.0572 24 N6 -0.4475 1.5995 0.5651 N.2 1 noname -0.2970 25 C13 2.9526 3.6841 0.2127 C.2 1 noname 0.0804 26 C14 0.7639 3.2014 -0.7333 C.2 1 noname -0.0349 27 N7 4.1947 4.2726 0.2601 N.3 1 noname -0.0672 28 C15 1.9899 3.9152 -0.8200 C.2 1 noname 0.0220 29 C16 4.8794 4.4649 1.4955 C.2 1 noname 0.1415 30 C17 5.0666 4.5450 -0.8392 C.3 1 noname 0.0921 31 O5 4.4262 4.9044 2.5743 O.2 1 noname -0.2289 32 O6 6.2070 4.0342 1.2019 O.3 1 noname -0.1843 33 C18 5.0334 5.9808 -1.2676 C.2 1 noname 0.0125 34 C19 6.4022 4.0596 -0.2268 C.3 1 noname 0.0800 35 N8 4.6144 6.2856 -2.5566 N.2 1 noname -0.2439 36 C20 5.3660 7.0504 -0.3773 C.2 1 noname -0.0161 37 C21 4.4979 7.5668 -3.0708 C.2 1 noname -0.0003 38 C22 5.2642 8.3866 -0.8473 C.2 1 noname -0.0386 39 C23 4.8368 8.6254 -2.1840 C.2 1 noname -0.0262 40 H1 7.1170 0.6805 11.9029 H 1 noname 0.2283 41 H2 9.1021 0.6548 10.6152 H 1 noname 0.2283 42 H3 6.7043 -0.3652 9.1632 H 1 noname 0.0810 43 H4 5.5746 0.1075 10.6000 H 1 noname 0.0810 44 H5 3.3154 -0.6758 10.2612 H 1 noname 0.1032 45 H6 4.5382 1.3161 5.2469 H 1 noname 0.0631 46 H7 0.0880 -0.7098 3.9411 H 1 noname 0.0660 47 H8 3.4120 2.0626 3.1590 H 1 noname 0.0629 48 H9 -0.9565 0.2028 2.1193 H 1 noname 0.0864 49 H10 -0.0324 3.3066 -1.4703 H 1 noname 0.0815 50 H11 2.1829 4.6071 -1.6398 H 1 noname 0.0670 51 H12 4.7564 4.0569 -1.7631 H 1 noname 0.0569 52 H13 6.5684 3.0263 -0.5313 H 1 noname 0.0594 53 H14 7.1658 4.8136 -0.4179 H 1 noname 0.0594 54 H15 5.6918 6.8504 0.6434 H 1 noname 0.0642 55 H16 4.1647 7.7296 -4.0957 H 1 noname 0.0839 56 H17 5.5114 9.2197 -0.1893 H 1 noname 0.0623 57 H18 4.7668 9.6531 -2.5404 H 1 noname 0.0638 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 6 7 1 7 7 8 1 8 7 9 1 9 8 10 2 10 9 11 2 11 10 12 1 12 10 11 1 13 12 13 2 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 16 18 2 19 17 18 1 20 18 19 1 21 19 20 2 22 19 21 1 23 20 22 1 24 20 23 1 25 21 24 2 26 22 25 2 27 23 26 1 28 23 24 1 29 25 27 1 30 25 28 1 31 26 28 2 32 27 29 1 33 30 27 1 34 29 31 2 35 29 32 1 36 30 33 1 37 30 34 1 38 32 34 1 39 33 35 2 40 33 36 1 41 35 37 1 42 36 38 2 43 37 39 2 44 38 39 1 45 4 40 1 46 5 41 1 47 6 42 1 48 6 43 1 49 9 44 1 50 14 45 1 51 16 46 1 52 17 47 1 53 21 48 1 54 26 49 1 55 28 50 1 56 30 51 1 57 34 52 1 58 34 53 1 59 36 54 1 60 37 55 1 61 38 56 1 62 39 57 1 @SUBSTRUCTURE 1 noname 1