@MOLECULE 91800200 42 44 1 SMALL USER_CHARGES @ATOM 1 S1 -4.1414 -2.1173 -2.9382 S 1 noname 0.0314 2 S2 -0.7243 8.5042 -5.8912 S.3 1 noname -0.2393 3 O1 -4.0081 -1.2725 -1.4806 O.3 1 noname -0.0874 4 O2 -3.6696 -3.7231 -2.7038 O.3 1 noname -0.1147 5 O3 -5.6501 -2.0759 -3.4387 O.2 1 noname -0.1259 6 O4 -3.2023 -1.4428 -4.0295 O.2 1 noname -0.1259 7 N1 -0.3894 3.8824 -3.1759 N.3 1 noname -0.3132 8 C1 -1.1303 2.8724 -2.3898 C.3 1 noname 0.0112 9 C2 -2.3047 2.2523 -3.2242 C.3 1 noname -0.0333 10 C3 -0.1037 1.7858 -1.9714 C.3 1 noname 0.0171 11 C4 -3.0592 1.1433 -2.4628 C.3 1 noname 0.0219 12 C5 -0.7445 0.5449 -1.4701 C.2 1 noname -0.0455 13 C6 -2.1366 0.2413 -1.7226 C.2 1 noname -0.0028 14 C7 -1.1060 5.1718 -3.3207 C.3 1 noname 0.0003 15 C8 -2.7113 -0.9775 -1.2485 C.2 1 noname 0.0073 16 C9 0.0836 -0.3572 -0.7412 C.2 1 noname -0.0560 17 C10 -0.4174 6.1402 -4.2923 C.3 1 noname 0.0379 18 C11 -1.8738 -1.8705 -0.5239 C.2 1 noname -0.0125 19 C12 -0.5039 -1.5637 -0.2732 C.2 1 noname -0.0557 20 C13 -1.2772 7.0630 -5.0593 C.2 1 noname 0.0114 21 C14 -2.6489 7.0462 -5.3686 C.2 1 noname -0.0338 22 C15 -3.1288 8.0760 -6.1991 C.2 1 noname -0.0311 23 C16 -2.2165 9.0385 -6.6443 C.2 1 noname -0.0022 24 H1 -1.5108 3.3070 -1.4549 H 1 noname 0.0468 25 H2 -1.9136 1.8500 -4.1587 H 1 noname 0.0286 26 H3 -3.0162 3.0303 -3.5010 H 1 noname 0.0286 27 H4 0.5379 1.5464 -2.8194 H 1 noname 0.0332 28 H5 0.6062 2.1652 -1.2363 H 1 noname 0.0332 29 H6 -3.6523 0.5587 -3.1660 H 1 noname 0.0317 30 H7 -3.7541 1.5560 -1.7315 H 1 noname 0.0317 31 H8 -0.1771 3.5049 -4.1016 H 1 noname 0.1225 32 H9 -2.1262 4.9849 -3.6560 H 1 noname 0.0431 33 H10 -1.2590 5.6271 -2.3422 H 1 noname 0.0431 34 H11 1.0648 -0.1442 -0.5615 H 1 noname 0.0625 35 H12 0.2150 5.5775 -4.9789 H 1 noname 0.0337 36 H13 0.3292 6.7287 -3.7591 H 1 noname 0.0337 37 H14 -2.2609 -2.7480 -0.1767 H 1 noname 0.0650 38 H15 0.0669 -2.2247 0.2538 H 1 noname 0.0623 39 H16 -3.2680 6.3204 -5.0074 H 1 noname 0.0634 40 H17 -4.1118 8.1193 -6.4681 H 1 noname 0.0631 41 H18 -2.3772 9.8432 -7.2502 H 1 noname 0.0739 42 H19 -3.5602 -4.1616 -3.5734 H 1 noname 0.2408 @BOND 1 1 3 1 2 1 4 1 3 1 5 2 4 1 6 2 5 2 20 1 6 2 23 1 7 3 15 1 8 4 42 1 9 8 7 1 10 7 14 1 11 7 31 1 12 8 9 1 13 8 10 1 14 8 24 1 15 9 11 1 16 9 25 1 17 9 26 1 18 10 12 1 19 10 27 1 20 10 28 1 21 11 13 1 22 11 29 1 23 11 30 1 24 12 13 2 25 12 16 1 26 13 15 1 27 14 17 1 28 14 32 1 29 14 33 1 30 15 18 2 31 16 19 2 32 16 34 1 33 17 20 1 34 17 35 1 35 17 36 1 36 18 19 1 37 18 37 1 38 19 38 1 39 20 21 2 40 21 22 1 41 21 39 1 42 22 23 2 43 22 40 1 44 23 41 1 @SUBSTRUCTURE 1 noname 1