@MOLECULE 109374011 73 77 1 SMALL USER_CHARGES @ATOM 1 S1 -7.1095 -2.7251 1.4229 S 1 noname -0.1166 2 O1 -7.4950 -4.2811 1.5237 O.2 1 noname -0.1975 3 O2 -8.2008 -1.9692 0.5183 O.2 1 noname -0.1975 4 O3 -1.8276 -2.1683 -1.3177 O.3 1 noname -0.2666 5 O4 -1.6240 0.4549 4.6383 O.2 1 noname -0.2520 6 N1 -7.1167 -2.0088 3.0191 N.3 1 noname 0.0095 7 N2 -7.9561 -3.2183 5.4601 N.3 1 noname -0.2964 8 N3 -1.0007 -0.6339 0.8149 N.3 1 noname 0.0818 9 N4 1.1203 0.6589 3.2724 N.3 1 noname 0.0091 10 N5 -2.3281 -0.5021 2.7115 N.2 1 noname -0.1553 11 N6 1.9783 0.4954 2.3152 N.2 1 noname -0.2894 12 C1 -8.5473 -1.8188 3.4161 C.3 1 noname 0.0294 13 C2 -6.1576 -2.7858 3.8677 C.3 1 noname 0.0294 14 C3 -6.5596 -2.6650 5.3341 C.3 1 noname 0.0128 15 C4 -9.0180 -2.8628 4.4638 C.3 1 noname 0.0128 16 C5 -8.5176 -2.9423 6.7891 C.3 1 noname 0.0235 17 C6 -5.5189 -2.5012 0.6679 C.2 1 noname 0.0139 18 C7 -7.8710 -3.5972 7.9438 C.2 1 noname -0.0487 19 C8 -4.4749 -1.7896 1.2916 C.2 1 noname 0.0451 20 C9 -5.3246 -3.0221 -0.6150 C.2 1 noname 0.0283 21 C10 -3.1977 -1.6237 0.6931 C.2 1 noname 0.0232 22 C11 -3.0035 -2.2166 -0.5986 C.2 1 noname 0.0500 23 C12 -8.2250 -3.1885 9.2476 C.2 1 noname -0.0531 24 C13 -6.8597 -4.5712 7.7619 C.2 1 noname -0.0531 25 C14 -4.0857 -2.8570 -1.2421 C.2 1 noname 0.0018 26 C15 -2.1846 -0.8977 1.4031 C.2 1 noname 0.0287 27 C16 0.0452 -0.1720 1.5398 C.2 1 noname 0.0595 28 C17 -0.0879 0.2056 2.8724 C.2 1 noname -0.0286 29 C18 1.3848 -0.0486 1.2350 C.2 1 noname 0.0449 30 C19 2.0264 -0.4148 -0.0390 C.3 1 noname 0.0521 31 C20 -7.5388 -3.7337 10.3491 C.2 1 noname -0.0595 32 C21 -6.1303 -5.0450 8.8535 C.2 1 noname -0.0595 33 C22 -1.3574 0.0884 3.4641 C.2 1 noname 0.1190 34 C23 -6.4843 -4.6497 10.1516 C.2 1 noname -0.0613 35 C24 3.1377 -1.4596 0.0896 C.3 1 noname -0.0505 36 C25 1.5253 1.2243 4.5089 C.3 1 noname -0.0274 37 C26 -0.9291 -3.2584 -1.0112 C.3 1 noname 0.0506 38 C27 3.7228 -1.7546 -1.2930 C.3 1 noname -0.0650 39 C28 0.3422 -3.1232 -1.8517 C.3 1 noname -0.0410 40 H1 -6.1770 -3.8344 3.5708 H 1 noname 0.0458 41 H2 -5.1466 -2.4267 3.6753 H 1 noname 0.0458 42 H3 -9.1812 -1.8806 2.5315 H 1 noname 0.0458 43 H4 -8.6066 -0.8588 3.9290 H 1 noname 0.0458 44 H5 -9.8948 -2.4820 4.9876 H 1 noname 0.0444 45 H6 -6.5571 -1.6148 5.6261 H 1 noname 0.0444 46 H7 -5.8936 -3.1935 6.0161 H 1 noname 0.0444 47 H8 -9.2688 -3.7835 3.9371 H 1 noname 0.0444 48 H9 -9.5825 -3.1746 6.7891 H 1 noname 0.0481 49 H10 -8.4990 -1.8695 6.9815 H 1 noname 0.0481 50 H11 -4.6529 -1.3948 2.2115 H 1 noname 0.0647 51 H12 -6.0785 -3.5030 -1.1113 H 1 noname 0.0640 52 H13 -8.9611 -2.4898 9.4095 H 1 noname 0.0626 53 H14 -6.6271 -4.9390 6.8372 H 1 noname 0.0626 54 H15 -3.9611 -3.2132 -2.1826 H 1 noname 0.0650 55 H16 -0.9094 -0.7985 -0.1111 H 1 noname 0.0653 56 H17 1.2698 -0.7731 -0.7370 H 1 noname 0.0332 57 H18 2.5249 0.4604 -0.4557 H 1 noname 0.0332 58 H19 -7.8149 -3.4612 11.2981 H 1 noname 0.0622 59 H20 -5.3416 -5.6690 8.7096 H 1 noname 0.0622 60 H21 2.7274 -2.3761 0.5136 H 1 noname 0.0267 61 H22 3.9225 -1.0768 0.7421 H 1 noname 0.0267 62 H23 -5.9788 -5.0303 10.9565 H 1 noname 0.0622 63 H24 0.9588 2.1369 4.6940 H 1 noname 0.0453 64 H25 1.3393 0.5118 5.3125 H 1 noname 0.0453 65 H26 2.5891 1.4586 4.4701 H 1 noname 0.0453 66 H27 -1.4165 -4.2062 -1.2396 H 1 noname 0.0568 67 H28 -0.6698 -3.2289 0.0471 H 1 noname 0.0568 68 H29 4.5141 -2.4986 -1.2014 H 1 noname 0.0230 69 H30 2.9380 -2.1374 -1.9455 H 1 noname 0.0230 70 H31 4.1330 -0.8382 -1.7171 H 1 noname 0.0230 71 H32 1.0197 -3.9451 -1.6205 H 1 noname 0.0254 72 H33 0.0830 -3.1526 -2.9100 H 1 noname 0.0254 73 H34 0.8297 -2.1754 -1.6232 H 1 noname 0.0254 @BOND 1 1 2 2 2 1 3 2 3 1 6 1 4 1 17 1 5 4 22 1 6 4 37 1 7 5 33 2 8 6 12 1 9 6 13 1 10 7 14 1 11 7 15 1 12 7 16 1 13 8 26 1 14 8 27 1 15 8 55 1 16 9 11 1 17 9 28 1 18 9 36 1 19 10 26 2 20 10 33 1 21 11 29 2 22 12 15 1 23 12 42 1 24 12 43 1 25 13 14 1 26 13 40 1 27 13 41 1 28 14 45 1 29 14 46 1 30 15 44 1 31 15 47 1 32 16 18 1 33 16 48 1 34 16 49 1 35 17 19 2 36 17 20 1 37 18 23 2 38 18 24 1 39 19 21 1 40 19 50 1 41 20 25 2 42 20 51 1 43 21 22 2 44 21 26 1 45 22 25 1 46 23 31 1 47 23 52 1 48 24 32 2 49 24 53 1 50 25 54 1 51 27 28 2 52 27 29 1 53 28 33 1 54 29 30 1 55 30 35 1 56 30 56 1 57 30 57 1 58 31 34 2 59 31 58 1 60 32 34 1 61 32 59 1 62 34 62 1 63 35 38 1 64 35 60 1 65 35 61 1 66 36 63 1 67 36 64 1 68 36 65 1 69 37 39 1 70 37 66 1 71 37 67 1 72 38 68 1 73 38 69 1 74 38 70 1 75 39 71 1 76 39 72 1 77 39 73 1 @SUBSTRUCTURE 1 noname 1