@MOLECULE 76961899 51 53 1 SMALL USER_CHARGES @ATOM 1 S1 7.1836 -0.4551 3.2426 S 1 noname 0.0198 2 O1 0.1445 -1.0027 1.7591 O.3 1 noname -0.3888 3 O2 2.8498 -1.7438 0.4391 O.3 1 noname -0.3875 4 O3 4.2743 0.6529 -0.2493 O.3 1 noname -0.3877 5 O4 6.1879 0.3951 2.0930 O.3 1 noname -0.1054 6 O5 3.0507 -4.9534 8.1237 O.2 1 noname -0.2724 7 O6 3.2039 -0.4531 8.0968 O.2 1 noname -0.2477 8 O7 7.0180 0.2685 4.7834 O.3 1 noname -0.1169 9 O8 8.7354 -0.4436 2.8578 O.2 1 noname -0.1289 10 O9 6.7423 -1.9843 3.4304 O.2 1 noname -0.1289 11 N1 1.9037 -2.5620 4.1241 N.3 1 noname 0.0216 12 N2 2.4464 -4.9765 5.3788 N.2 1 noname -0.1926 13 N3 2.5392 -1.5006 6.2241 N.2 1 noname -0.1348 14 N4 3.1083 -2.7159 8.1441 N.3 1 noname 0.1119 15 C1 1.4380 -0.5587 2.1757 C.3 1 noname 0.0961 16 C2 2.4832 -0.4912 0.9866 C.3 1 noname 0.1094 17 C3 1.8496 -1.1901 3.5621 C.3 1 noname 0.0385 18 C4 3.8073 0.3688 1.0820 C.3 1 noname 0.1078 19 C5 1.8209 -3.7467 3.4070 C.2 1 noname 0.0028 20 C6 2.2969 -2.6162 5.4693 C.2 1 noname 0.0503 21 C7 2.1249 -4.9686 4.0671 C.2 1 noname -0.0113 22 C8 4.9781 -0.3320 1.8450 C.3 1 noname 0.1009 23 C9 1.5700 -3.8439 2.0226 C.2 1 noname -0.0497 24 C10 2.5453 -3.8562 6.1161 C.2 1 noname 0.1038 25 C11 1.7838 -5.0245 1.2767 C.2 1 noname -0.0563 26 C12 2.1612 -6.1937 3.3789 C.2 1 noname -0.0242 27 C13 2.0397 -6.2404 1.9726 C.2 1 noname -0.0709 28 C14 2.9088 -3.8834 7.4825 C.2 1 noname 0.1067 29 C15 1.7525 -4.9043 -0.2075 C.3 1 noname -0.0015 30 C16 2.1542 -7.5815 1.3260 C.3 1 noname -0.0042 31 C17 2.9674 -1.5286 7.5075 C.2 1 noname 0.1169 32 H1 1.2216 0.5001 2.3658 H 1 noname 0.0642 33 H2 1.9105 -0.0432 0.1841 H 1 noname 0.0656 34 H3 1.3080 -0.5867 4.3061 H 1 noname 0.0467 35 H4 2.8826 -0.9337 3.6310 H 1 noname 0.0467 36 H5 3.5690 1.3260 1.5618 H 1 noname 0.0653 37 H6 4.6287 -0.5293 2.8238 H 1 noname 0.0615 38 H7 5.2209 -1.2892 1.3835 H 1 noname 0.0615 39 H8 1.2661 -3.0252 1.5422 H 1 noname 0.0643 40 H9 -0.4578 -1.0249 2.5318 H 1 noname 0.2106 41 H10 2.3229 -7.0543 3.9184 H 1 noname 0.0648 42 H11 3.4953 -1.6073 -0.2855 H 1 noname 0.2106 43 H12 5.0953 1.1859 -0.2007 H 1 noname 0.2106 44 H13 0.9626 -5.5403 -0.6069 H 1 noname 0.0280 45 H14 1.5591 -3.8678 -0.4840 H 1 noname 0.0280 46 H15 2.7128 -5.2167 -0.6176 H 1 noname 0.0280 47 H16 1.2219 -7.8184 0.8133 H 1 noname 0.0280 48 H17 2.3521 -8.3362 2.0872 H 1 noname 0.0280 49 H18 2.9720 -7.5689 0.6055 H 1 noname 0.0280 50 H19 3.3241 -2.7179 9.0881 H 1 noname 0.1424 51 H20 6.0686 0.3166 5.0214 H 1 noname 0.2408 @BOND 1 1 5 1 2 1 8 1 3 1 9 2 4 1 10 2 5 15 2 1 6 2 40 1 7 16 3 1 8 3 42 1 9 18 4 1 10 4 43 1 11 5 22 1 12 6 28 2 13 7 31 2 14 8 51 1 15 11 17 1 16 11 19 1 17 11 20 1 18 12 21 1 19 12 24 2 20 13 20 2 21 13 31 1 22 14 28 1 23 14 31 1 24 14 50 1 25 15 16 1 26 15 17 1 27 15 32 1 28 16 18 1 29 16 33 1 30 17 34 1 31 17 35 1 32 18 22 1 33 18 36 1 34 19 21 2 35 19 23 1 36 20 24 1 37 21 26 1 38 22 37 1 39 22 38 1 40 23 25 2 41 23 39 1 42 24 28 1 43 25 27 1 44 25 29 1 45 26 27 2 46 26 41 1 47 27 30 1 48 29 44 1 49 29 45 1 50 29 46 1 51 30 47 1 52 30 48 1 53 30 49 1 @SUBSTRUCTURE 1 noname 1