@MOLECULE 112500526 49 51 1 SMALL USER_CHARGES @ATOM 1 S1 9.0562 4.4884 -2.1510 S 1 noname 0.0000 2 O1 -1.2162 -1.6478 -1.8460 O.3 1 noname 0.0000 3 O2 -0.0237 2.0330 -3.2367 O.3 1 noname 0.0000 4 O3 2.4463 2.5683 -3.1470 O.2 1 noname 0.0000 5 O4 7.8766 5.6408 -2.5209 O.3 1 noname 0.0000 6 O5 9.3262 4.4741 -0.4828 O.3 1 noname 0.0000 7 O6 10.4083 4.8536 -2.9036 O.2 1 noname 0.0000 8 O7 8.5598 3.0525 -2.6199 O.2 1 noname 0.0000 9 N1 -1.2688 0.4787 -3.9348 N.2 1 noname 0.0000 10 N2 -0.9135 1.1638 -2.9842 N.2 1 noname 0.0000 11 N3 1.4255 2.1567 -5.1018 N.3 1 noname 0.0000 12 N4 3.6062 3.1675 -4.9990 N.3 1 noname 0.0000 13 C1 -2.2083 -0.5802 -3.8320 C.3 1 noname 0.0000 14 C2 -1.5890 -1.9021 -3.2087 C.3 1 noname 0.0000 15 C3 -0.4666 -2.6016 -3.9566 C.2 1 noname 0.0000 16 C4 -3.5322 -0.1093 -3.1654 C.3 1 noname 0.0000 17 C5 -0.5521 0.8464 -4.9532 C.2 1 noname 0.0000 18 C6 0.2836 -3.6744 -3.3583 C.2 1 noname 0.0000 19 C7 -0.0715 -2.2247 -5.2928 C.2 1 noname 0.0000 20 C8 0.3135 1.7273 -4.4845 C.2 1 noname 0.0000 21 C9 1.4927 -4.1362 -3.9226 C.2 1 noname 0.0000 22 C10 1.1785 -2.6375 -5.8329 C.2 1 noname 0.0000 23 C11 1.9682 -3.5732 -5.1294 C.2 1 noname 0.0000 24 C12 2.4981 2.6236 -4.4060 C.2 1 noname 0.0000 25 C13 4.6875 3.7816 -4.3932 C.2 1 noname 0.0000 26 C14 5.7320 4.3005 -5.2310 C.2 1 noname 0.0000 27 C15 4.7559 3.9228 -2.9638 C.2 1 noname 0.0000 28 C16 6.8656 5.0502 -3.1917 C.2 1 noname 0.0000 29 C17 6.8559 4.9528 -4.6268 C.2 1 noname 0.0000 30 C18 5.8468 4.5560 -2.3411 C.2 1 noname 0.0000 31 H1 -2.5898 -0.8222 -4.8198 H 1 noname 0.0000 32 H2 -2.3782 -2.6436 -3.1188 H 1 noname 0.0000 33 H3 -4.2264 -0.9474 -3.1043 H 1 noname 0.0000 34 H4 -3.9762 0.6874 -3.7623 H 1 noname 0.0000 35 H5 -3.3219 0.2622 -2.1625 H 1 noname 0.0000 36 H6 -0.5164 0.5077 -5.8855 H 1 noname 0.0000 37 H7 0.0095 -4.1581 -2.5031 H 1 noname 0.0000 38 H8 -0.6778 -1.6817 -5.9148 H 1 noname 0.0000 39 H9 -2.0089 -1.3818 -1.3347 H 1 noname 0.0000 40 H10 2.0225 -4.8750 -3.4603 H 1 noname 0.0000 41 H11 1.5023 -2.2597 -6.7233 H 1 noname 0.0000 42 H12 2.8825 -3.8432 -5.4921 H 1 noname 0.0000 43 H13 1.4658 2.1336 -6.0707 H 1 noname 0.0000 44 H14 3.6366 3.1154 -5.9671 H 1 noname 0.0000 45 H15 5.6746 4.2059 -6.2449 H 1 noname 0.0000 46 H16 3.9972 3.5561 -2.3891 H 1 noname 0.0000 47 H17 7.6167 5.3320 -5.1906 H 1 noname 0.0000 48 H18 5.9013 4.6544 -1.3273 H 1 noname 0.0000 49 H19 8.4664 4.4595 -0.0128 H 1 noname 0.0000 @BOND 1 1 5 1 2 1 6 1 3 1 7 2 4 1 8 2 5 2 14 1 6 2 39 1 7 3 10 1 8 3 20 1 9 4 24 2 10 5 28 1 11 6 49 1 12 9 10 2 13 9 13 1 14 9 17 1 15 11 20 1 16 11 24 1 17 11 43 1 18 12 24 1 19 12 25 1 20 12 44 1 21 13 14 1 22 13 16 1 23 13 31 1 24 14 15 1 25 14 32 1 26 15 18 2 27 15 19 1 28 16 33 1 29 16 34 1 30 16 35 1 31 17 20 2 32 17 36 1 33 18 21 1 34 18 37 1 35 19 22 2 36 19 38 1 37 21 23 2 38 21 40 1 39 22 23 1 40 22 41 1 41 23 42 1 42 25 26 2 43 25 27 1 44 26 29 1 45 26 45 1 46 27 30 2 47 27 46 1 48 28 29 2 49 28 30 1 50 29 47 1 51 30 48 1 @SUBSTRUCTURE 1 noname 1