@MOLECULE 136473 63 69 1 SMALL USER_CHARGES @ATOM 1 F1 1.3019 -2.8030 4.3389 F 1 noname -0.1578 2 C1 1.8025 -1.7344 3.7910 C.2 1 noname 0.0652 3 C2 3.0550 -1.1934 4.2388 C.2 1 noname 0.0404 4 C3 1.1255 -1.0713 2.7339 C.2 1 noname 0.0262 5 C4 3.6548 -1.6696 5.4270 C.2 1 noname 0.0921 6 C5 3.6781 -0.0632 3.6200 C.2 1 noname 0.0010 7 C6 1.7065 0.1119 2.1433 C.2 1 noname -0.0041 8 N1 4.9144 -1.4306 5.8380 N.2 1 noname -0.2705 9 N2 3.0111 -2.3059 6.4184 N.2 1 noname -0.1846 10 C7 2.9908 0.5898 2.5740 C.2 1 noname -0.0277 11 C8 1.0135 0.8390 1.1177 C.2 1 noname 0.0614 12 N3 5.0396 -1.8667 7.0447 N.3 1 noname -0.0026 13 C9 3.8777 -2.4119 7.4325 C.2 1 noname -0.0102 14 C10 1.4505 1.9714 0.4105 C.2 1 noname 0.0214 15 C11 -0.2655 0.6301 0.5803 C.2 1 noname 0.0444 16 N4 2.6032 2.6770 0.4938 N.2 1 noname -0.1906 17 N5 0.4899 2.3557 -0.4588 N.3 1 noname -0.0574 18 N6 -0.5227 1.5636 -0.3598 N.2 1 noname -0.2970 19 C12 2.8214 3.7900 -0.2829 C.2 1 noname 0.0803 20 C13 0.6126 3.4524 -1.2751 C.2 1 noname -0.0349 21 N7 4.0748 4.3701 -0.2038 N.3 1 noname -0.0678 22 C14 1.8001 4.2165 -1.1940 C.2 1 noname 0.0219 23 C15 4.8545 4.4615 0.9793 C.2 1 noname 0.1411 24 C16 4.9180 4.7161 -1.3042 C.3 1 noname 0.0765 25 O1 4.5218 4.9036 2.1002 O.2 1 noname -0.2290 26 O2 6.1095 3.9250 0.5729 O.3 1 noname -0.1844 27 C17 4.6871 3.9135 -2.5592 C.2 1 noname -0.0534 28 C18 6.3192 4.6196 -0.6554 C.3 1 noname 0.0785 29 C19 4.2058 4.5540 -3.7813 C.2 1 noname -0.0241 30 C20 4.8454 2.4858 -2.4904 C.2 1 noname -0.0544 31 N8 3.9978 5.9183 -3.9349 N.3 1 noname -0.1310 32 C21 3.9180 3.7195 -4.9312 C.2 1 noname -0.0650 33 C22 4.5351 1.7140 -3.6235 C.2 1 noname -0.0889 34 C23 5.0910 6.8434 -3.6691 C.3 1 noname 0.0157 35 C24 2.7631 6.4634 -4.4972 C.3 1 noname 0.0157 36 C25 4.0755 2.3216 -4.8246 C.2 1 noname -0.0639 37 C26 5.1179 8.1514 -4.5310 C.3 1 noname 0.0084 38 C27 3.0844 7.2080 -5.8287 C.3 1 noname 0.0084 39 N9 4.3865 7.9767 -5.8178 N.3 1 noname -0.3141 40 H1 0.1725 -1.4652 2.3806 H 1 noname 0.0660 41 H2 4.6574 0.2934 3.9393 H 1 noname 0.0631 42 H3 3.4493 1.4584 2.1014 H 1 noname 0.0629 43 H4 5.8895 -1.7947 7.5855 H 1 noname 0.1766 44 H5 3.6731 -2.8629 8.4035 H 1 noname 0.1028 45 H6 -0.9683 -0.1557 0.8573 H 1 noname 0.0864 46 H7 -0.1981 3.7055 -1.9582 H 1 noname 0.0815 47 H8 1.9241 5.1049 -1.8133 H 1 noname 0.0670 48 H9 4.6596 5.7004 -1.6948 H 1 noname 0.0553 49 H10 6.9504 3.9771 -1.2694 H 1 noname 0.0594 50 H11 6.6563 5.6215 -0.3897 H 1 noname 0.0594 51 H12 5.1984 1.9918 -1.5852 H 1 noname 0.0626 52 H13 3.5826 4.1439 -5.8775 H 1 noname 0.0639 53 H14 4.6522 0.6316 -3.5701 H 1 noname 0.0622 54 H15 4.9263 7.1509 -2.6364 H 1 noname 0.0447 55 H16 5.9828 6.2749 -3.9328 H 1 noname 0.0447 56 H17 2.1429 5.6000 -4.7379 H 1 noname 0.0447 57 H18 2.4126 7.2024 -3.7767 H 1 noname 0.0447 58 H19 3.8375 1.6989 -5.6870 H 1 noname 0.0623 59 H20 4.5608 8.9108 -3.9823 H 1 noname 0.0441 60 H21 6.1558 8.3324 -4.8102 H 1 noname 0.0441 61 H22 3.2168 6.4358 -6.5865 H 1 noname 0.0441 62 H23 2.3091 7.9643 -5.9509 H 1 noname 0.0441 63 H24 4.7661 8.3717 -6.6663 H 1 noname 0.1223 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 2 14 11 14 2 15 11 15 1 16 12 13 1 17 14 16 1 18 14 17 1 19 15 18 2 20 16 19 2 21 17 20 1 22 17 18 1 23 19 21 1 24 19 22 1 25 20 22 2 26 21 23 1 27 24 21 1 28 23 25 2 29 23 26 1 30 24 27 1 31 24 28 1 32 26 28 1 33 27 29 2 34 27 30 1 35 29 31 1 36 29 32 1 37 30 33 2 38 31 34 1 39 31 35 1 40 32 36 2 41 33 36 1 42 34 37 1 43 35 38 1 44 37 39 1 45 38 39 1 46 4 40 1 47 6 41 1 48 10 42 1 49 12 43 1 50 13 44 1 51 15 45 1 52 20 46 1 53 22 47 1 54 24 48 1 55 28 49 1 56 28 50 1 57 30 51 1 58 32 52 1 59 33 53 1 60 34 54 1 61 34 55 1 62 35 56 1 63 35 57 1 64 36 58 1 65 37 59 1 66 37 60 1 67 38 61 1 68 38 62 1 69 39 63 1 @SUBSTRUCTURE 1 noname 1