@MOLECULE 125429 64 67 1 SMALL USER_CHARGES @ATOM 1 S1 8.3048 2.6165 -2.6170 S 1 noname -0.0613 2 O1 8.6425 4.1634 -2.4714 O.2 1 noname -0.1932 3 O2 8.5831 2.1517 -4.1118 O.2 1 noname -0.1932 4 N1 6.6375 2.3507 -2.2306 N.3 1 noname 0.0110 5 C1 9.3402 1.6678 -1.4910 C.3 1 noname 0.0604 6 C2 5.7730 3.0377 -3.2467 C.3 1 noname 0.0290 7 C3 6.4249 2.5658 -0.7673 C.3 1 noname 0.0290 8 C4 5.0198 4.2942 -2.7019 C.3 1 noname 0.0131 9 C5 4.9825 3.0427 -0.4703 C.3 1 noname 0.0131 10 N2 4.5959 4.2912 -1.2323 N.3 1 noname -0.2923 11 C6 4.7173 5.5668 -0.3994 C.3 1 noname 0.0510 12 C7 3.9296 5.5020 0.9050 C.2 1 noname 0.0199 13 C8 4.5719 6.9157 -1.1923 C.3 1 noname -0.0437 14 N3 4.2126 4.5007 1.8063 N.2 1 noname -0.2119 15 C9 2.8993 6.3974 1.2825 C.2 1 noname 0.0368 16 C10 3.6120 4.2480 3.0111 C.2 1 noname 0.0562 17 N4 2.3093 6.2321 2.4821 N.2 1 noname -0.2309 18 C11 2.6190 5.2141 3.3258 C.2 1 noname 0.0785 19 C12 3.8945 3.0514 3.7637 C.2 1 noname 0.0377 20 N5 1.6926 5.0250 4.3015 N.3 1 noname 0.0206 21 N6 4.2956 1.8869 3.1250 N.2 1 noname -0.2487 22 C13 3.7641 3.0685 5.1910 C.2 1 noname 0.0039 23 C14 0.5846 4.2892 4.0002 C.2 1 noname 0.0044 24 C15 4.5930 0.7135 3.7881 C.2 1 noname 0.0581 25 C16 4.0670 1.8630 5.8647 C.2 1 noname 0.0428 26 C17 -0.3999 4.0858 4.9891 C.2 1 noname 0.0029 27 C18 0.3544 3.6937 2.7034 C.2 1 noname 0.0232 28 N7 4.4625 0.7576 5.1542 N.2 1 noname -0.2433 29 C19 5.0177 -0.4932 3.0844 C.3 1 noname 0.0672 30 N8 3.9676 1.7997 7.1996 N.3 1 noname -0.1157 31 N9 -1.5110 3.3342 4.6491 N.2 1 noname -0.2145 32 C20 -0.7654 2.9385 2.3678 C.2 1 noname 0.0784 33 C21 -1.7056 2.7776 3.4051 C.2 1 noname 0.0791 34 F1 -0.9317 2.4203 1.1860 F 1 noname -0.1465 35 O3 -2.8251 2.0598 3.1731 O.3 1 noname -0.2346 36 C22 -2.5874 0.6963 3.4906 C.3 1 noname 0.0441 37 H1 9.0753 1.9106 -0.4619 H 1 noname 0.0440 38 H2 9.1850 0.6030 -1.6646 H 1 noname 0.0440 39 H3 10.3875 1.9153 -1.6646 H 1 noname 0.0440 40 H4 6.4649 3.3967 -4.0085 H 1 noname 0.0458 41 H5 5.0081 2.3058 -3.5065 H 1 noname 0.0458 42 H6 6.5378 1.5851 -0.3051 H 1 noname 0.0458 43 H7 7.0936 3.3801 -0.4882 H 1 noname 0.0458 44 H8 5.7326 5.1152 -2.7786 H 1 noname 0.0444 45 H9 4.0821 4.3330 -3.2563 H 1 noname 0.0444 46 H10 4.3183 2.2600 -0.8367 H 1 noname 0.0444 47 H11 4.9628 3.3257 0.5822 H 1 noname 0.0444 48 H12 5.7599 5.5586 -0.0817 H 1 noname 0.0532 49 H13 4.4827 7.7431 -0.4884 H 1 noname 0.0250 50 H14 5.4509 7.0652 -1.8193 H 1 noname 0.0250 51 H15 3.6812 6.8744 -1.8193 H 1 noname 0.0250 52 H16 2.5593 7.2160 0.6482 H 1 noname 0.0860 53 H17 1.8236 5.4192 5.2221 H 1 noname 0.1358 54 H18 3.4493 3.9569 5.7385 H 1 noname 0.0679 55 H19 -0.3043 4.4999 5.9929 H 1 noname 0.0857 56 H20 1.0893 3.8255 1.9093 H 1 noname 0.0672 57 H21 5.2878 -1.2607 3.8097 H 1 noname 0.0312 58 H22 4.2016 -0.8553 2.4591 H 1 noname 0.0312 59 H23 5.8806 -0.2644 2.4591 H 1 noname 0.0312 60 H24 4.8025 1.7759 7.7675 H 1 noname 0.1257 61 H25 3.0579 1.7759 7.6377 H 1 noname 0.1257 62 H26 -2.5660 0.5738 4.5735 H 1 noname 0.0535 63 H27 -3.3836 0.0814 3.0710 H 1 noname 0.0535 64 H28 -1.6301 0.3871 3.0710 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 11 10 1 12 11 12 1 13 11 13 1 14 12 14 2 15 12 15 1 16 14 16 1 17 15 17 2 18 16 18 2 19 16 19 1 20 17 18 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 21 24 1 26 22 25 2 27 23 26 2 28 23 27 1 29 24 28 2 30 24 29 1 31 25 30 1 32 25 28 1 33 26 31 1 34 27 32 2 35 31 33 2 36 32 34 1 37 32 33 1 38 33 35 1 39 35 36 1 40 5 37 1 41 5 38 1 42 5 39 1 43 6 40 1 44 6 41 1 45 7 42 1 46 7 43 1 47 8 44 1 48 8 45 1 49 9 46 1 50 9 47 1 51 11 48 1 52 13 49 1 53 13 50 1 54 13 51 1 55 15 52 1 56 20 53 1 57 22 54 1 58 26 55 1 59 27 56 1 60 29 57 1 61 29 58 1 62 29 59 1 63 30 60 1 64 30 61 1 65 36 62 1 66 36 63 1 67 36 64 1 @SUBSTRUCTURE 1 noname 1