@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447275 55 57 1 SMALL USER_CHARGES @ATOM 1 S1 3.8639 -8.6404 3.5940 S 1 noname -0.1131 2 O1 3.8018 -7.5713 4.7711 O.2 1 noname -0.1964 3 O2 2.5937 -9.0094 2.7100 O.2 1 noname -0.1964 4 N1 5.0789 -8.1333 2.5359 N.3 1 noname 0.0113 5 C1 4.4709 -10.0925 4.3241 C.2 1 noname 0.0140 6 C2 5.1038 -8.5843 1.1859 C.3 1 noname 0.0438 7 C3 6.1019 -7.2432 2.9610 C.3 1 noname 0.0298 8 C4 5.5919 -10.0414 5.1682 C.2 1 noname 0.0643 9 C5 3.8618 -11.3395 4.0921 C.2 1 noname 0.0286 10 C6 6.4879 -9.1673 0.8179 C.3 1 noname 0.0898 11 C7 7.4780 -7.8552 2.6531 C.3 1 noname 0.0186 12 N2 6.0639 -11.1784 5.7373 N.2 1 noname -0.2459 13 C8 4.3688 -12.5005 4.6982 C.2 1 noname -0.0120 14 N3 7.5089 -8.2702 1.2820 N.3 1 noname -0.1236 15 C9 6.6748 -10.4244 1.3380 C.1 1 noname -0.0903 16 C10 5.4938 -12.3914 5.5323 C.2 1 noname 0.0503 17 C11 8.4289 -7.7482 0.4280 C.2 1 noname -0.0319 18 C12 6.8498 -11.5184 1.7841 C.1 1 noname -0.0972 19 N4 6.0167 -13.4715 6.1264 N.3 1 noname -0.1150 20 C13 9.7949 -8.0311 0.5991 C.2 1 noname -0.0607 21 C14 8.0278 -6.9120 -0.6299 C.2 1 noname -0.0607 22 C15 7.0568 -12.7654 2.2921 C.3 1 noname -0.0026 23 C16 10.7459 -7.4871 -0.2789 C.2 1 noname -0.0459 24 C17 8.9828 -6.3700 -1.5050 C.2 1 noname -0.0459 25 C18 10.3608 -6.6459 -1.3499 C.2 1 noname -0.0635 26 C19 11.3779 -6.0638 -2.2919 C.3 1 noname 0.2819 27 O3 12.6889 -6.5058 -1.9118 O.3 1 noname -0.3695 28 C20 11.1738 -6.5738 -3.7549 C.3 1 noname 0.4302 29 C21 11.4228 -4.5037 -2.2088 C.3 1 noname 0.4302 30 F1 12.2218 -6.2017 -4.5630 F 1 noname -0.1670 31 F2 11.1268 -7.9478 -3.7989 F 1 noname -0.1670 32 F3 10.0287 -6.1027 -4.3500 F 1 noname -0.1670 33 F4 12.4809 -3.9966 -2.9258 F 1 noname -0.1670 34 F5 10.2897 -3.8916 -2.6878 F 1 noname -0.1670 35 F6 11.6028 -4.0826 -0.9117 F 1 noname -0.1670 36 H1 4.3197 -9.3233 1.0119 H 1 noname 0.0472 37 H2 4.9138 -7.7262 0.5399 H 1 noname 0.0472 38 H3 6.0019 -6.3021 2.4191 H 1 noname 0.0458 39 H4 6.0279 -7.0472 4.0291 H 1 noname 0.0458 40 H5 6.0519 -9.1493 5.3542 H 1 noname 0.0857 41 H6 3.0477 -11.4015 3.4821 H 1 noname 0.0641 42 H7 6.5228 -9.2723 -0.2690 H 1 noname 0.0625 43 H8 7.6379 -8.7212 3.2982 H 1 noname 0.0449 44 H9 8.2489 -7.1142 2.8751 H 1 noname 0.0449 45 H10 3.9277 -13.4045 4.5312 H 1 noname 0.0656 46 H11 5.6207 -14.3455 5.9884 H 1 noname 0.1257 47 H12 6.7947 -13.3754 6.6975 H 1 noname 0.1257 48 H13 10.0989 -8.6361 1.3641 H 1 noname 0.0639 49 H14 7.0387 -6.6950 -0.7629 H 1 noname 0.0639 50 H15 6.1067 -13.2964 2.3532 H 1 noname 0.0365 51 H16 7.7368 -13.3144 1.6411 H 1 noname 0.0365 52 H17 7.4928 -12.6844 3.2872 H 1 noname 0.0365 53 H18 11.7289 -7.7110 -0.1298 H 1 noname 0.0627 54 H19 8.6608 -5.7679 -2.2609 H 1 noname 0.0627 55 H20 13.4059 -6.1607 -2.4858 H 1 noname 0.2120 @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 2 8 5 9 1 9 6 10 1 10 6 36 1 11 6 37 1 12 7 11 1 13 7 38 1 14 7 39 1 15 8 12 1 16 8 40 1 17 9 13 2 18 9 41 1 19 10 14 1 20 10 15 1 21 10 42 1 22 11 14 1 23 11 43 1 24 11 44 1 25 12 16 2 26 13 16 1 27 13 45 1 28 14 17 1 29 15 18 3 30 16 19 1 31 17 20 2 32 17 21 1 33 18 22 1 34 19 46 1 35 19 47 1 36 20 23 1 37 20 48 1 38 21 24 2 39 21 49 1 40 22 50 1 41 22 51 1 42 22 52 1 43 23 25 2 44 23 53 1 45 24 25 1 46 24 54 1 47 25 26 1 48 26 27 1 49 26 28 1 50 26 29 1 51 27 55 1 52 28 30 1 53 28 31 1 54 28 32 1 55 29 33 1 56 29 34 1 57 29 35 1 @SUBSTRUCTURE 1 noname 1