@MOLECULE 125323 64 67 1 SMALL USER_CHARGES @ATOM 1 S1 7.6090 -2.0869 1.5228 S 1 noname -0.0613 2 O1 8.5662 -0.9748 2.1352 O.2 1 noname -0.1932 3 O2 8.4013 -2.9229 0.4267 O.2 1 noname -0.1932 4 N1 6.2367 -1.3269 0.7886 N.3 1 noname 0.0110 5 C1 7.0547 -3.1893 2.8333 C.3 1 noname 0.0604 6 C2 6.6674 -0.6127 -0.4544 C.3 1 noname 0.0290 7 C3 5.0818 -2.2799 0.7835 C.3 1 noname 0.0290 8 C4 6.1955 -1.2959 -1.7655 C.3 1 noname 0.0130 9 C5 4.1239 -2.0557 -0.4124 C.3 1 noname 0.0130 10 N2 4.8408 -1.9873 -1.7414 N.3 1 noname -0.2938 11 C6 4.7990 -3.2912 -2.5128 C.3 1 noname 0.0337 12 C7 5.5110 -3.2819 -3.8138 C.2 1 noname -0.0281 13 C8 3.3739 -3.8980 -2.7737 C.3 1 noname -0.0453 14 C9 6.5564 -4.2160 -4.0254 C.2 1 noname 0.0182 15 C10 5.1546 -2.3985 -4.8753 C.2 1 noname 0.0039 16 N3 7.1910 -4.2257 -5.2245 N.2 1 noname -0.2453 17 C11 5.8148 -2.3942 -6.1169 C.2 1 noname 0.0134 18 C12 6.8614 -3.3627 -6.2309 C.2 1 noname 0.0634 19 C13 5.4354 -1.4336 -7.1150 C.2 1 noname 0.0827 20 N4 7.7823 -3.3065 -7.2349 N.3 1 noname 0.0154 21 N5 6.0952 -1.3681 -8.3129 N.2 1 noname -0.2172 22 N6 4.4052 -0.5405 -6.8851 N.2 1 noname -0.2385 23 C14 8.8654 -2.4718 -7.1629 C.2 1 noname 0.0044 24 C15 5.7251 -0.4803 -9.2791 C.2 1 noname 0.0964 25 C16 4.0173 0.3513 -7.8373 C.2 1 noname 0.0686 26 C17 9.7679 -2.4789 -8.2801 C.2 1 noname 0.0025 27 C18 9.1515 -1.5979 -6.0596 C.2 1 noname 0.0228 28 N7 4.6741 0.3533 -9.0316 N.2 1 noname -0.2274 29 N8 6.3799 -0.4277 -10.4471 N.3 1 noname -0.0771 30 C19 2.9229 1.2842 -7.5853 C.3 1 noname 0.0696 31 N9 10.8678 -1.6404 -8.2292 N.2 1 noname -0.2146 32 C20 10.2828 -0.7523 -6.0379 C.2 1 noname 0.0783 33 C21 11.1455 -0.7993 -7.1702 C.2 1 noname 0.0787 34 F1 10.5256 0.0334 -5.0298 F 1 noname -0.1465 35 O3 12.2437 -0.0151 -7.2081 O.3 1 noname -0.2346 36 C22 13.3422 -0.7109 -6.6375 C.3 1 noname 0.0441 37 H1 7.1880 -4.2242 2.5181 H 1 noname 0.0440 38 H2 7.6399 -3.0057 3.7344 H 1 noname 0.0440 39 H3 6.0005 -3.0057 3.0410 H 1 noname 0.0440 40 H4 6.1697 0.3562 -0.4131 H 1 noname 0.0458 41 H5 7.7561 -0.6667 -0.4511 H 1 noname 0.0458 42 H6 5.5220 -3.2682 0.6508 H 1 noname 0.0458 43 H7 4.5144 -2.0527 1.6859 H 1 noname 0.0458 44 H8 6.0810 -0.4892 -2.4896 H 1 noname 0.0444 45 H9 6.9111 -2.0969 -1.9506 H 1 noname 0.0444 46 H10 3.4882 -2.9393 -0.4686 H 1 noname 0.0444 47 H11 3.6776 -1.0714 -0.2702 H 1 noname 0.0444 48 H12 5.3821 -3.9047 -1.8260 H 1 noname 0.0515 49 H13 2.8872 -4.1053 -1.8206 H 1 noname 0.0250 50 H14 2.7741 -3.1861 -3.3407 H 1 noname 0.0250 51 H15 3.4714 -4.8238 -3.3407 H 1 noname 0.0250 52 H16 6.8733 -4.9287 -3.2640 H 1 noname 0.0843 53 H17 4.3373 -1.6919 -4.7304 H 1 noname 0.0635 54 H18 7.6599 -3.8943 -8.0471 H 1 noname 0.1358 55 H19 9.6201 -3.1121 -9.1548 H 1 noname 0.0857 56 H20 8.4805 -1.5755 -5.2008 H 1 noname 0.0672 57 H21 5.8637 -0.4078 -11.3150 H 1 noname 0.1273 58 H22 7.3896 -0.4078 -10.4595 H 1 noname 0.1273 59 H23 2.7855 1.4013 -6.5103 H 1 noname 0.0312 60 H24 3.1604 2.2512 -8.0286 H 1 noname 0.0312 61 H25 2.0057 0.8966 -8.0286 H 1 noname 0.0312 62 H26 13.2744 -0.6680 -5.5505 H 1 noname 0.0535 63 H27 13.3214 -1.7512 -6.9621 H 1 noname 0.0535 64 H28 14.2739 -0.2475 -6.9621 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 17 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 14 52 1 56 15 53 1 57 20 54 1 58 26 55 1 59 27 56 1 60 29 57 1 61 29 58 1 62 30 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