@MOLECULE DB03950 47 49 1 SMALL USER_CHARGES @ATOM 1 S1 3.9197 -8.2423 -4.8525 S 1 noname -0.1194 2 O1 4.6609 -8.1915 -6.2583 O.2 1 noname -0.1995 3 O2 4.0227 -9.7108 -4.2518 O.2 1 noname -0.1995 4 N1 2.2532 -7.8202 -5.0630 N.3 1 noname -0.0105 5 C1 4.6658 -7.1213 -3.7664 C.2 1 noname 0.0328 6 C2 5.9744 -6.7072 -3.9858 C.2 1 noname 0.0264 7 C3 3.9566 -6.6347 -2.6745 C.2 1 noname 0.0264 8 C4 6.5739 -5.8065 -3.1131 C.2 1 noname 0.0060 9 C5 4.5561 -5.7340 -1.8018 C.2 1 noname 0.0060 10 C6 5.8647 -5.3199 -2.0212 C.2 1 noname 0.0163 11 C7 6.4642 -4.4192 -1.1485 C.2 1 noname 0.0161 12 O3 7.6410 -4.0468 -1.3457 O.2 1 noname -0.2959 13 N2 5.7805 -3.9501 -0.0958 N.3 1 noname -0.0774 14 C8 6.3886 -3.0364 0.7894 C.3 1 noname 0.0071 15 C9 5.3995 -2.6625 1.8952 C.3 1 noname -0.0150 16 C10 4.9924 -3.9221 2.6625 C.3 1 noname 0.0199 17 C11 6.0593 -1.6711 2.8558 C.3 1 noname -0.0598 18 N3 4.0809 -3.5775 3.6817 N.3 1 noname -0.0696 19 C12 2.7429 -3.5366 3.5637 C.2 1 noname -0.0867 20 C13 4.3998 -3.2305 4.9484 C.2 1 noname -0.1071 21 C14 2.1978 -3.1056 4.7859 C.2 1 noname -0.0353 22 C15 1.9207 -3.8391 2.4312 C.2 1 noname -0.0432 23 C16 3.2453 -2.9440 5.6844 C.2 1 noname -0.0378 24 C17 0.7951 -2.8735 4.9549 C.2 1 noname -0.0413 25 C18 0.5144 -3.6735 2.6081 C.2 1 noname -0.0510 26 C19 -0.0339 -3.1826 3.8362 C.2 1 noname -0.0543 27 H1 1.9820 -6.8492 -5.1244 H 1 noname 0.1404 28 H2 1.5525 -8.5450 -5.1244 H 1 noname 0.1404 29 H3 6.5306 -7.0887 -4.8421 H 1 noname 0.0639 30 H4 2.9304 -6.9594 -2.5025 H 1 noname 0.0639 31 H5 7.6001 -5.4817 -3.2851 H 1 noname 0.0631 32 H6 4.0000 -5.3524 -0.9455 H 1 noname 0.0631 33 H7 4.8326 -4.2763 0.0271 H 1 noname 0.1313 34 H8 7.2158 -3.5818 1.2436 H 1 noname 0.0436 35 H9 6.5852 -2.1450 0.1937 H 1 noname 0.0436 36 H10 4.5149 -2.2052 1.4521 H 1 noname 0.0329 37 H11 4.4356 -4.5683 1.9839 H 1 noname 0.0475 38 H12 5.8725 -4.3042 3.1797 H 1 noname 0.0475 39 H13 5.8586 -1.9728 3.8838 H 1 noname 0.0234 40 H14 7.1357 -1.6603 2.6839 H 1 noname 0.0234 41 H15 5.6539 -0.6741 2.6839 H 1 noname 0.0234 42 H16 5.4246 -3.1883 5.3175 H 1 noname 0.0791 43 H17 2.3429 -4.1773 1.4849 H 1 noname 0.0642 44 H18 3.1767 -2.6565 6.7336 H 1 noname 0.0642 45 H19 0.3810 -2.4830 5.8845 H 1 noname 0.0629 46 H20 -0.1559 -3.9277 1.7870 H 1 noname 0.0623 47 H21 -1.1112 -3.0403 3.9218 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 15 17 1 18 16 18 1 19 18 19 1 20 18 20 1 21 19 21 2 22 19 22 1 23 20 23 2 24 21 24 1 25 21 23 1 26 22 25 2 27 24 26 2 28 25 26 1 29 4 27 1 30 4 28 1 31 6 29 1 32 7 30 1 33 8 31 1 34 9 32 1 35 13 33 1 36 14 34 1 37 14 35 1 38 15 36 1 39 16 37 1 40 16 38 1 41 17 39 1 42 17 40 1 43 17 41 1 44 20 42 1 45 22 43 1 46 23 44 1 47 24 45 1 48 25 46 1 49 26 47 1 @SUBSTRUCTURE 1 noname 1