@MOLECULE 50043385 50 54 1 SMALL USER_CHARGES @ATOM 1 S1 -3.6423 4.5354 -5.1668 S 1 noname -0.0316 2 O1 -4.1803 5.7917 -4.3542 O.2 1 noname -0.1968 3 O2 -2.0624 4.4425 -5.0143 O.2 1 noname -0.1968 4 C1 -4.3675 3.0929 -4.5452 C.2 1 noname 0.0187 5 C2 -4.0673 4.7191 -6.9063 C.3 1 noname 0.0505 6 C3 -5.4450 3.1778 -3.6712 C.2 1 noname 0.0179 7 C4 -3.8726 1.8492 -4.9198 C.2 1 noname 0.0179 8 C5 -6.0277 2.0188 -3.1718 C.2 1 noname -0.0174 9 C6 -4.4553 0.6902 -4.4203 C.2 1 noname -0.0174 10 C7 -5.5328 0.7751 -3.5463 C.2 1 noname -0.0039 11 C8 -6.1155 -0.3839 -3.0469 C.2 1 noname 0.0209 12 C9 -5.7574 -1.7024 -3.3086 C.2 1 noname -0.0538 13 C10 -7.1934 -0.4918 -2.1683 C.2 1 noname 0.0323 14 N1 -6.5559 -2.5244 -2.5936 N.3 1 noname -0.0147 15 C11 -4.7316 -2.1855 -4.2555 C.3 1 noname 0.0441 16 N2 -7.4023 -1.8020 -1.9341 N.2 1 noname -0.2912 17 C12 -6.4832 -3.9699 -2.5782 C.3 1 noname -0.0189 18 N3 -4.8228 -3.6316 -4.4509 N.3 1 noname -0.1218 19 C13 -5.2491 -4.5128 -3.3495 C.3 1 noname 0.0297 20 C14 -4.3156 -4.0649 -5.6554 C.2 1 noname -0.0112 21 C15 -5.6809 -5.9680 -3.6294 C.3 1 noname -0.0475 22 C16 -5.1394 -4.2197 -6.8092 C.2 1 noname -0.0384 23 C17 -2.9092 -4.2882 -5.7645 C.2 1 noname -0.0640 24 C18 -4.5357 -4.4920 -8.0402 C.2 1 noname 0.0705 25 C19 -6.5097 -4.1465 -7.0257 C.2 1 noname -0.0345 26 C20 -2.3519 -4.5917 -7.0288 C.2 1 noname -0.0113 27 N4 -3.1803 -4.6694 -8.1210 N.2 1 noname -0.2888 28 N5 -5.4760 -4.5558 -8.9913 N.3 1 noname -0.0354 29 C21 -6.6732 -4.3628 -8.3982 C.2 1 noname -0.1152 30 H1 -4.1780 3.7339 -7.3593 H 1 noname 0.0430 31 H2 -5.0052 5.2673 -6.9952 H 1 noname 0.0430 32 H3 -3.2761 5.2673 -7.4177 H 1 noname 0.0430 33 H4 -5.8331 4.1531 -3.3775 H 1 noname 0.0639 34 H5 -3.0277 1.7827 -5.6051 H 1 noname 0.0639 35 H6 -6.8726 2.0853 -2.4864 H 1 noname 0.0629 36 H7 -4.0672 -0.2851 -4.7140 H 1 noname 0.0629 37 H8 -7.7790 0.3185 -1.7341 H 1 noname 0.0863 38 H9 -4.9626 -1.7337 -5.2202 H 1 noname 0.0499 39 H10 -3.7652 -2.0030 -3.7856 H 1 noname 0.0499 40 H11 -6.3519 -4.2307 -1.5281 H 1 noname 0.0506 41 H12 -7.3733 -4.2990 -3.1144 H 1 noname 0.0506 42 H13 -4.2714 -4.4882 -2.8682 H 1 noname 0.0485 43 H14 -5.8356 -6.4893 -2.6847 H 1 noname 0.0247 44 H15 -6.6093 -5.9680 -4.2006 H 1 noname 0.0247 45 H16 -4.9028 -6.4744 -4.2006 H 1 noname 0.0247 46 H17 -2.2646 -4.2274 -4.8876 H 1 noname 0.0655 47 H18 -7.2852 -3.9604 -6.2827 H 1 noname 0.0644 48 H19 -1.2841 -4.7658 -7.1614 H 1 noname 0.0840 49 H20 -5.3125 -4.7192 -9.9745 H 1 noname 0.1537 50 H21 -7.6189 -4.3791 -8.9399 H 1 noname 0.0789 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 2 6 4 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 12 14 1 15 12 15 1 16 13 16 2 17 14 17 1 18 14 16 1 19 15 18 1 20 19 17 1 21 18 20 1 22 18 19 1 23 19 21 1 24 20 22 2 25 20 23 1 26 22 24 1 27 22 25 1 28 23 26 2 29 24 27 2 30 24 28 1 31 25 29 2 32 26 27 1 33 28 29 1 34 5 30 1 35 5 31 1 36 5 32 1 37 6 33 1 38 7 34 1 39 8 35 1 40 9 36 1 41 13 37 1 42 15 38 1 43 15 39 1 44 17 40 1 45 17 41 1 46 19 42 1 47 21 43 1 48 21 44 1 49 21 45 1 50 23 46 1 51 25 47 1 52 26 48 1 53 28 49 1 54 29 50 1 @SUBSTRUCTURE 1 noname 1