@MOLECULE DB07024 45 48 1 SMALL USER_CHARGES @ATOM 1 S1 3.8380 -0.6178 -0.5185 S 1 noname -0.0355 2 O1 4.7316 -1.9483 -0.5569 O.2 1 noname -0.1887 3 O2 4.0639 0.2659 -1.8464 O.2 1 noname -0.1887 4 N1 2.1691 -0.9297 -0.2261 N.3 1 noname 0.0990 5 C1 4.1945 0.3910 0.9909 C.3 1 noname 0.0732 6 C2 1.6793 -2.1944 -0.1141 C.2 1 noname 0.0236 7 C3 1.6499 0.2223 0.4206 C.3 1 noname 0.0228 8 C4 2.7743 0.9674 1.2228 C.3 1 noname -0.0209 9 C5 1.7462 -2.8277 1.1645 C.2 1 noname 0.0462 10 C6 1.2057 -2.9343 -1.2373 C.2 1 noname -0.0186 11 O3 2.1649 -2.1579 2.2955 O.3 1 noname -0.1850 12 C7 1.3862 -4.2213 1.2841 C.2 1 noname 0.0190 13 C8 0.8145 -4.2947 -1.0938 C.2 1 noname -0.0484 14 C9 2.2625 -2.7387 3.5425 C.2 1 noname 0.0334 15 C10 1.5202 -4.8495 2.5482 C.2 1 noname 0.1103 16 C11 0.9100 -4.9394 0.1653 C.2 1 noname -0.0231 17 C12 0.3118 -5.0311 -2.2499 C.3 1 noname -0.0016 18 C13 1.9469 -4.1109 3.6849 C.2 1 noname 0.0672 19 C14 2.6643 -1.9886 4.6415 C.2 1 noname -0.0293 20 O4 1.2602 -6.0667 2.6640 O.2 1 noname -0.2792 21 O5 2.0503 -4.7125 4.8890 O.3 1 noname -0.2596 22 C15 3.5310 -0.9153 4.4711 C.2 1 noname 0.0081 23 C16 2.1993 -2.3117 5.9110 C.2 1 noname -0.0310 24 C17 3.9328 -0.1652 5.5702 C.2 1 noname 0.0323 25 C18 2.6011 -1.5615 7.0101 C.2 1 noname -0.0140 26 O6 4.7746 0.8772 5.4047 O.3 1 noname -0.2753 27 C19 3.4678 -0.4883 6.8397 C.2 1 noname 0.0342 28 O7 3.8581 0.2403 7.9071 O.3 1 noname -0.2748 29 H1 4.4169 -0.2443 1.8482 H 1 noname 0.0478 30 H2 4.8403 1.2376 0.7578 H 1 noname 0.0478 31 H3 1.3237 0.8714 -0.3921 H 1 noname 0.0449 32 H4 0.9225 -0.1659 1.1335 H 1 noname 0.0449 33 H5 2.5569 0.7964 2.2771 H 1 noname 0.0293 34 H6 2.8025 1.9838 0.8301 H 1 noname 0.0293 35 H7 1.1423 -2.4556 -2.2145 H 1 noname 0.0643 36 H8 0.6181 -5.9841 0.2729 H 1 noname 0.0634 37 H9 0.3934 -6.1018 -2.0622 H 1 noname 0.0279 38 H10 -0.7328 -4.7707 -2.4204 H 1 noname 0.0279 39 H11 0.8995 -4.7707 -3.1301 H 1 noname 0.0279 40 H12 2.0403 -5.6654 4.7726 H 1 noname 0.2184 41 H13 3.8956 -0.6620 3.4757 H 1 noname 0.0658 42 H14 1.5197 -3.1533 6.0446 H 1 noname 0.0630 43 H15 2.2365 -1.8149 8.0055 H 1 noname 0.0651 44 H16 5.0438 1.2106 6.2638 H 1 noname 0.2183 45 H17 4.1183 -0.3490 8.6189 H 1 noname 0.2183 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 6 9 2 9 6 10 1 10 7 8 1 11 9 11 1 12 9 12 1 13 10 13 2 14 11 14 1 15 12 15 1 16 12 16 2 17 13 17 1 18 13 16 1 19 14 18 2 20 14 19 1 21 15 20 2 22 15 18 1 23 18 21 1 24 19 22 2 25 19 23 1 26 22 24 1 27 23 25 2 28 24 26 1 29 24 27 2 30 25 27 1 31 27 28 1 32 5 29 1 33 5 30 1 34 7 31 1 35 7 32 1 36 8 33 1 37 8 34 1 38 10 35 1 39 16 36 1 40 17 37 1 41 17 38 1 42 17 39 1 43 21 40 1 44 22 41 1 45 23 42 1 46 25 43 1 47 26 44 1 48 28 45 1 @SUBSTRUCTURE 1 noname 1