@MOLECULE DB03450 44 45 1 SMALL USER_CHARGES @ATOM 1 S1 -4.7236 -3.6777 -1.0509 S.3 1 noname -0.1359 2 C1 -3.8580 -4.0315 -2.6430 C.3 1 noname 0.0806 3 C2 -6.3501 -4.5606 -1.1696 C.3 1 noname 0.0186 4 N1 -4.1147 -5.3893 -3.0025 N.3 1 noname -0.1147 5 C3 -2.3870 -3.5173 -2.7806 C.3 1 noname 0.0946 6 C4 -6.3128 -5.6676 -2.1004 C.2 1 noname 0.0057 7 C5 -5.2817 -5.9992 -2.8946 C.2 1 noname -0.0079 8 N2 -1.4865 -3.8161 -1.6523 N.3 1 noname -0.0700 9 C6 -1.8080 -4.0091 -4.1260 C.2 1 noname 0.1368 10 C7 -7.4832 -6.4851 -2.1826 C.3 1 noname 0.0576 11 C8 -5.4601 -7.0938 -3.6817 C.2 1 noname 0.0940 12 C9 -0.6501 -2.6219 -1.4520 C.2 1 noname 0.0432 13 O1 -1.4261 -3.2018 -4.9572 O.2 1 noname -0.2986 14 C10 -8.3816 -5.9478 -3.2004 C.2 1 noname 0.1411 15 O2 -4.8810 -7.1701 -4.7868 O.2 1 noname -0.2541 16 O3 -6.2628 -8.0980 -3.2695 O.3 1 noname -0.2150 17 O4 -0.7309 -1.5589 -2.1048 O.2 1 noname -0.2944 18 C11 0.3336 -2.8950 -0.3148 C.3 1 noname 0.0558 19 O5 -9.4704 -6.5150 -3.4353 O.2 1 noname -0.2530 20 O6 -8.0363 -4.8384 -3.8878 O.3 1 noname -0.2084 21 C12 1.5052 -2.0164 -0.4499 C.2 1 noname 0.0182 22 C13 -8.9101 -4.3159 -4.8777 C.3 1 noname 0.0453 23 S2 2.7587 -2.0942 -1.6700 S.3 1 noname -0.2228 24 C14 1.8601 -0.9331 0.3523 C.2 1 noname -0.0219 25 C15 3.7176 -0.6967 -1.1886 C.2 1 noname 0.0103 26 C16 3.0290 -0.2421 -0.0577 C.2 1 noname -0.0267 27 H1 -4.1623 -3.6041 -3.5985 H 1 noname 0.0607 28 H2 -6.5733 -5.0734 -0.2340 H 1 noname 0.0428 29 H3 -7.0993 -3.9168 -1.6304 H 1 noname 0.0428 30 H4 -3.3894 -5.9852 -3.3751 H 1 noname 0.1295 31 H5 -2.3942 -2.4293 -2.7143 H 1 noname 0.0574 32 H6 -1.4496 -4.6734 -1.1195 H 1 noname 0.1318 33 H7 -1.6557 -5.0126 -4.5232 H 1 noname 0.1059 34 H8 -7.1519 -7.4634 -2.5308 H 1 noname 0.0420 35 H9 -7.9922 -6.3917 -1.2233 H 1 noname 0.0420 36 H10 -6.2805 -8.1202 -2.3100 H 1 noname 0.2217 37 H11 -0.1551 -2.6047 0.6153 H 1 noname 0.0419 38 H12 0.7037 -3.9124 -0.4415 H 1 noname 0.0419 39 H13 -9.7485 -3.8145 -4.3942 H 1 noname 0.0536 40 H14 -8.3695 -3.6022 -5.4994 H 1 noname 0.0536 41 H15 -9.2830 -5.1299 -5.4994 H 1 noname 0.0536 42 H16 1.2732 -0.6502 1.2262 H 1 noname 0.0634 43 H17 4.6127 -0.1844 -1.5415 H 1 noname 0.0739 44 H18 3.3936 0.6274 0.4893 H 1 noname 0.0631 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 6 7 2 11 7 11 1 12 8 12 1 13 9 13 2 14 10 14 1 15 11 15 2 16 11 16 1 17 12 17 2 18 12 18 1 19 14 19 2 20 14 20 1 21 18 21 1 22 20 22 1 23 21 23 1 24 21 24 2 25 23 25 1 26 24 26 1 27 25 26 2 28 2 27 1 29 3 28 1 30 3 29 1 31 4 30 1 32 5 31 1 33 8 32 1 34 9 33 1 35 10 34 1 36 10 35 1 37 16 36 1 38 18 37 1 39 18 38 1 40 22 39 1 41 22 40 1 42 22 41 1 43 24 42 1 44 25 43 1 45 26 44 1 @SUBSTRUCTURE 1 noname 1