@MOLECULE 27817 68 72 1 SMALL USER_CHARGES @ATOM 1 F1 -1.0816 4.2996 -1.1747 F 1 noname -0.1571 2 C1 -0.4242 3.1769 -1.1706 C.2 1 noname 0.0557 3 C2 -1.0661 1.9604 -0.7779 C.2 1 noname 0.0338 4 C3 0.9516 3.1395 -1.5587 C.2 1 noname -0.0191 5 C4 -0.3284 0.7300 -0.7587 C.2 1 noname 0.0216 6 C5 -2.4077 1.9703 -0.4142 C.2 1 noname 0.0282 7 C6 1.7051 1.9250 -1.5665 C.2 1 noname -0.0338 8 N1 -0.9970 -0.4046 -0.3489 N.3 1 noname 0.0168 9 C7 1.0539 0.7109 -1.1639 C.2 1 noname -0.0483 10 O1 -3.1865 2.8065 -0.9209 O.2 1 noname -0.2918 11 N2 -2.8661 1.0836 0.4798 N.3 1 noname -0.0764 12 C8 -0.4013 -1.6192 -0.1631 C.2 1 noname 0.0396 13 C9 -4.2269 1.0937 0.8488 C.3 1 noname -0.0085 14 N3 0.6515 -1.7241 0.6936 N.2 1 noname -0.2667 15 C10 -0.6407 -2.7051 -1.0369 C.2 1 noname -0.0557 16 C11 1.5501 -2.7437 0.6256 C.2 1 noname 0.0797 17 C12 0.2635 -3.7648 -1.0521 C.2 1 noname 0.0844 18 C13 -1.6175 -2.9623 -1.9861 C.2 1 noname -0.0345 19 N4 1.3627 -3.7660 -0.2550 N.2 1 noname -0.2573 20 N5 2.7740 -2.5593 1.2022 N.3 1 noname 0.0405 21 N6 -0.1205 -4.6529 -1.9840 N.3 1 noname -0.0098 22 C14 -1.2554 -4.1897 -2.5473 C.2 1 noname -0.1073 23 C15 3.8499 -2.0202 0.5307 C.2 1 noname 0.0066 24 C16 5.1012 -1.8899 1.2169 C.2 1 noname 0.0036 25 C17 3.7136 -1.5764 -0.8216 C.2 1 noname -0.0175 26 O2 5.2083 -2.3161 2.4934 O.3 1 noname -0.2740 27 C18 6.2387 -1.3142 0.5675 C.2 1 noname -0.0186 28 C19 4.8278 -0.9799 -1.4477 C.2 1 noname -0.0276 29 C20 5.6108 -3.6778 2.5055 C.3 1 noname 0.0424 30 C21 6.0458 -0.8639 -0.7727 C.2 1 noname -0.0368 31 N7 4.8333 -0.4280 -2.6617 N.3 1 noname -0.1296 32 C22 6.9824 -0.1818 -1.6759 C.3 1 noname -0.0125 33 C23 3.8079 -0.4430 -3.5243 C.2 1 noname 0.1404 34 C24 6.0895 0.1751 -2.8961 C.3 1 noname 0.0150 35 O3 3.9222 0.1078 -4.6406 O.2 1 noname -0.2693 36 C25 2.5573 -1.1026 -3.1603 C.3 1 noname 0.0725 37 N8 2.2765 -2.1749 -4.1135 N.3 1 noname -0.3010 38 C26 3.3668 -3.1486 -4.0868 C.3 1 noname -0.0131 39 C27 2.1578 -1.6130 -5.4580 C.3 1 noname -0.0131 40 H1 1.4415 4.0661 -1.8581 H 1 noname 0.0653 41 H2 2.7514 1.9247 -1.8721 H 1 noname 0.0624 42 H3 -1.9896 -0.3417 -0.1730 H 1 noname 0.1357 43 H4 1.6099 -0.2266 -1.1658 H 1 noname 0.0639 44 H5 -2.2038 0.4254 0.8650 H 1 noname 0.1309 45 H6 -4.3086 1.0943 1.9357 H 1 noname 0.0396 46 H7 -4.7054 1.9872 0.4480 H 1 noname 0.0396 47 H8 -4.7186 0.2073 0.4480 H 1 noname 0.0396 48 H9 -2.4768 -2.3397 -2.2352 H 1 noname 0.0644 49 H10 2.8884 -2.8337 2.1675 H 1 noname 0.1374 50 H11 0.3567 -5.5117 -2.2183 H 1 noname 0.1537 51 H12 -1.7940 -4.7224 -3.3310 H 1 noname 0.0789 52 H13 2.7762 -1.6908 -1.3659 H 1 noname 0.0657 53 H14 7.2027 -1.2233 1.0680 H 1 noname 0.0654 54 H15 5.7113 -4.0178 3.5363 H 1 noname 0.0535 55 H16 4.8615 -4.2827 1.9949 H 1 noname 0.0535 56 H17 6.5685 -3.7782 1.9949 H 1 noname 0.0535 57 H18 7.2951 0.7393 -1.1841 H 1 noname 0.0330 58 H19 7.7277 -0.9148 -1.9846 H 1 noname 0.0330 59 H20 6.4931 -0.3119 -3.7838 H 1 noname 0.0443 60 H21 5.9083 1.2500 -2.8989 H 1 noname 0.0443 61 H22 2.7220 -1.5764 -2.1926 H 1 noname 0.0527 62 H23 1.7660 -0.3621 -3.2769 H 1 noname 0.0527 63 H24 3.6237 -3.3781 -3.0527 H 1 noname 0.0394 64 H25 3.0519 -4.0606 -4.5939 H 1 noname 0.0394 65 H26 4.2375 -2.7330 -4.5939 H 1 noname 0.0394 66 H27 2.0935 -2.4221 -6.1856 H 1 noname 0.0394 67 H28 1.2591 -0.9990 -5.5171 H 1 noname 0.0394 68 H29 3.0322 -0.9990 -5.6737 H 1 noname 0.0394 @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 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 9 1 12 8 12 1 13 11 13 1 14 12 14 2 15 12 15 1 16 14 16 1 17 15 17 2 18 15 18 1 19 16 19 2 20 16 20 1 21 17 21 1 22 17 19 1 23 18 22 2 24 20 23 1 25 21 22 1 26 23 24 2 27 23 25 1 28 24 26 1 29 24 27 1 30 25 28 2 31 26 29 1 32 27 30 2 33 28 31 1 34 28 30 1 35 30 32 1 36 31 33 1 37 31 34 1 38 32 34 1 39 33 35 2 40 33 36 1 41 36 37 1 42 37 38 1 43 37 39 1 44 4 40 1 45 7 41 1 46 8 42 1 47 9 43 1 48 11 44 1 49 13 45 1 50 13 46 1 51 13 47 1 52 18 48 1 53 20 49 1 54 21 50 1 55 22 51 1 56 25 52 1 57 27 53 1 58 29 54 1 59 29 55 1 60 29 56 1 61 32 57 1 62 32 58 1 63 34 59 1 64 34 60 1 65 36 61 1 66 36 62 1 67 38 63 1 68 38 64 1 69 38 65 1 70 39 66 1 71 39 67 1 72 39 68 1 @SUBSTRUCTURE 1 noname 1