@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440142 45 47 1 SMALL USER_CHARGES @ATOM 1 S1 6.7726 -25.8108 -0.4505 S.3 1 noname -0.1756 2 C1 5.1077 -25.9107 0.0384 C.2 1 noname 0.0879 3 C2 6.6166 -24.0919 -0.3795 C.2 1 noname 0.0515 4 N1 4.5296 -24.7118 0.2345 N.2 1 noname -0.2087 5 C3 4.4407 -27.1476 0.2054 C.2 1 noname 0.0140 6 C4 5.3506 -23.6799 0.0075 C.2 1 noname 0.0439 7 C5 3.0717 -27.2355 0.5694 C.2 1 noname 0.0197 8 C6 5.1706 -28.3395 -0.0024 C.2 1 noname 0.0126 9 C7 4.9426 -22.2809 0.1495 C.3 1 noname 0.0444 10 O1 2.3507 -26.0875 0.7705 O.3 1 noname -0.2732 11 C8 2.4757 -28.5063 0.7175 C.2 1 noname -0.0107 12 C9 4.5735 -29.6023 0.1406 C.2 1 noname -0.0022 13 S2 5.0125 -21.4619 -1.4542 S.3 1 noname -0.0320 14 C10 0.9668 -26.0725 1.1325 C.3 1 noname 0.0423 15 C11 3.2166 -29.6782 0.5036 C.2 1 noname -0.0069 16 O2 5.3634 -30.6952 -0.0823 O.3 1 noname -0.2744 17 C12 4.4445 -19.8589 -1.1222 C.2 1 noname 0.0777 18 C13 4.8604 -32.0330 -0.0313 C.3 1 noname 0.0818 19 N2 4.1955 -19.4499 0.1446 N.2 1 noname -0.2615 20 N3 4.2404 -18.9979 -2.1461 N.2 1 noname -0.2615 21 C14 6.0153 -33.0079 -0.2902 C.3 1 noname 0.1133 22 C15 3.7505 -18.2009 0.4117 C.2 1 noname 0.0379 23 C16 3.7924 -17.7389 -1.9351 C.2 1 noname 0.0379 24 F1 5.5682 -34.3028 -0.2111 F 1 noname -0.2483 25 N4 3.5264 -17.8479 1.6836 N.3 1 noname -0.1151 26 C17 3.5304 -17.2930 -0.6321 C.2 1 noname -0.0235 27 N5 3.6033 -16.9309 -2.9859 N.3 1 noname -0.1151 28 H1 7.3775 -23.4488 -0.5974 H 1 noname 0.0759 29 H2 6.1574 -28.3024 -0.2633 H 1 noname 0.0658 30 H3 5.6045 -21.7739 0.8535 H 1 noname 0.0451 31 H4 3.9196 -22.2368 0.5265 H 1 noname 0.0451 32 H5 1.4947 -28.5863 0.9815 H 1 noname 0.0651 33 H6 0.6428 -25.0375 1.2385 H 1 noname 0.0535 34 H7 0.3678 -26.5514 0.3566 H 1 noname 0.0535 35 H8 0.8208 -26.5864 2.0835 H 1 noname 0.0535 36 H9 2.7606 -30.5831 0.6156 H 1 noname 0.0651 37 H10 4.4364 -32.2380 0.9536 H 1 noname 0.0599 38 H11 4.0944 -32.1740 -0.7961 H 1 noname 0.0599 39 H12 6.4252 -32.8289 -1.2841 H 1 noname 0.0648 40 H13 6.7962 -32.8509 0.4537 H 1 noname 0.0648 41 H14 3.2114 -16.9549 1.8946 H 1 noname 0.1257 42 H15 3.6824 -18.4878 2.3956 H 1 noname 0.1257 43 H16 3.1934 -16.3470 -0.4521 H 1 noname 0.0689 44 H17 3.7892 -17.2569 -3.8808 H 1 noname 0.1257 45 H18 3.2813 -16.0259 -2.8559 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 28 1 7 4 6 1 8 5 7 2 9 5 8 1 10 6 9 1 11 7 10 1 12 7 11 1 13 8 12 2 14 8 29 1 15 9 13 1 16 9 30 1 17 9 31 1 18 10 14 1 19 11 15 2 20 11 32 1 21 12 16 1 22 12 15 1 23 13 17 1 24 14 33 1 25 14 34 1 26 14 35 1 27 15 36 1 28 16 18 1 29 17 19 2 30 17 20 1 31 18 21 1 32 18 37 1 33 18 38 1 34 19 22 1 35 20 23 2 36 21 24 1 37 21 39 1 38 21 40 1 39 22 25 1 40 22 26 2 41 23 27 1 42 23 26 1 43 25 41 1 44 25 42 1 45 26 43 1 46 27 44 1 47 27 45 1 @SUBSTRUCTURE 1 noname 1