@MOLECULE 71587010 48 49 1 SMALL USER_CHARGES @ATOM 1 S1 0.3820 2.8965 0.2740 S 1 noname 0.0313 2 S2 3.1610 -1.5372 12.2831 S 1 noname 0.0313 3 O1 2.0529 2.5082 0.1879 O.3 1 noname -0.0867 4 O2 4.2136 -2.4180 11.2420 O.3 1 noname -0.0867 5 O3 -0.4192 1.8189 -0.7715 O.3 1 noname -0.1148 6 O4 2.0182 -2.6557 12.8743 O.3 1 noname -0.1148 7 O5 0.2103 4.4038 -0.2311 O.2 1 noname -0.1259 8 O6 -0.2335 2.7356 1.7450 O.2 1 noname -0.1259 9 O7 4.0123 -0.9090 13.4836 O.2 1 noname -0.1259 10 O8 2.3689 -0.3705 11.5195 O.2 1 noname -0.1259 11 C1 2.7769 -0.3282 6.0926 C.2 1 noname -0.0350 12 C2 3.5112 0.5050 5.2687 C.2 1 noname -0.0350 13 C3 1.3960 -0.6437 5.6840 C.3 1 noname -0.0298 14 C4 4.9397 0.7859 5.4372 C.3 1 noname -0.0298 15 C5 3.1067 1.0858 4.0221 C.2 1 noname -0.0340 16 C6 3.2129 -0.9270 7.3548 C.2 1 noname -0.0340 17 C7 1.2080 -1.9228 4.8216 C.3 1 noname -0.0613 18 C8 5.7575 -0.2380 4.6474 C.3 1 noname -0.0613 19 C9 2.6620 -2.1340 7.9207 C.2 1 noname -0.0321 20 C10 2.8369 0.2120 2.9401 C.2 1 noname -0.0321 21 C11 4.1777 -0.3450 8.2343 C.2 1 noname -0.0321 22 C12 3.0649 2.4846 3.7236 C.2 1 noname -0.0321 23 C13 2.4510 0.6762 1.6734 C.2 1 noname 0.0001 24 C14 2.9964 -2.6705 9.1847 C.2 1 noname 0.0001 25 C15 2.8310 2.9703 2.4144 C.2 1 noname 0.0001 26 C16 4.5975 -0.9075 9.4564 C.2 1 noname 0.0001 27 C17 3.9617 -2.0430 9.9714 C.2 1 noname 0.0166 28 C18 2.4596 2.0586 1.4046 C.2 1 noname 0.0166 29 H1 5.2004 0.7221 6.4936 H 1 noname 0.0313 30 H2 5.1588 1.7881 5.0687 H 1 noname 0.0313 31 H3 0.7605 -0.7045 6.5675 H 1 noname 0.0313 32 H4 1.0681 0.1611 5.0261 H 1 noname 0.0313 33 H5 6.8199 -0.0290 4.7727 H 1 noname 0.0234 34 H6 5.5383 -1.2401 5.0158 H 1 noname 0.0234 35 H7 5.4968 -0.1742 3.5909 H 1 noname 0.0234 36 H8 0.1516 -2.0489 4.5842 H 1 noname 0.0234 37 H9 1.5615 -2.7911 5.3776 H 1 noname 0.0234 38 H10 1.7788 -1.8256 3.8981 H 1 noname 0.0234 39 H11 1.9268 -2.6728 7.4500 H 1 noname 0.0629 40 H12 2.9471 -0.7934 3.0630 H 1 noname 0.0629 41 H13 4.5723 0.5542 8.0355 H 1 noname 0.0629 42 H14 3.2169 3.1689 4.4555 H 1 noname 0.0629 43 H15 2.5190 -3.4850 9.5784 H 1 noname 0.0650 44 H16 2.1226 0.0142 0.9544 H 1 noname 0.0650 45 H17 5.3106 -0.4309 10.0222 H 1 noname 0.0650 46 H18 2.8745 3.9692 2.1795 H 1 noname 0.0650 47 H19 0.0432 0.9548 -0.7669 H 1 noname 0.2408 48 H20 1.7745 -3.2817 12.1608 H 1 noname 0.2408 @BOND 1 1 3 1 2 1 5 1 3 1 7 2 4 1 8 2 5 2 4 1 6 2 6 1 7 2 9 2 8 2 10 2 9 3 28 1 10 4 27 1 11 5 47 1 12 6 48 1 13 11 12 2 14 11 13 1 15 11 16 1 16 12 14 1 17 12 15 1 18 13 17 1 19 13 31 1 20 13 32 1 21 14 18 1 22 14 29 1 23 14 30 1 24 15 20 2 25 15 22 1 26 16 19 2 27 16 21 1 28 17 36 1 29 17 37 1 30 17 38 1 31 18 33 1 32 18 34 1 33 18 35 1 34 19 24 1 35 19 39 1 36 20 23 1 37 20 40 1 38 21 26 2 39 21 41 1 40 22 25 2 41 22 42 1 42 23 28 2 43 23 44 1 44 24 27 2 45 24 43 1 46 25 28 1 47 25 46 1 48 26 27 1 49 26 45 1 @SUBSTRUCTURE 1 noname 1