@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440147 45 47 1 SMALL USER_CHARGES @ATOM 1 S1 10.3019 -14.2065 -0.9008 S.3 1 noname -0.1822 2 C1 8.7648 -14.3274 -0.1017 C.2 1 noname 0.0856 3 C2 10.2039 -12.4994 -0.6507 C.2 1 noname 0.0462 4 N1 8.2568 -13.1494 0.3053 N.2 1 noname -0.2141 5 C3 8.1088 -15.5604 0.0922 C.2 1 noname -0.0261 6 C4 9.0468 -12.1093 0.0073 C.2 1 noname 0.0423 7 C5 8.6917 -16.7573 -0.3746 C.2 1 noname 0.0144 8 C6 6.8617 -15.6283 0.7503 C.2 1 noname -0.0254 9 C7 8.7167 -10.7223 0.3403 C.3 1 noname 0.0444 10 C8 8.0517 -17.9963 -0.1925 C.2 1 noname 0.0367 11 C9 6.2096 -16.8613 0.9234 C.2 1 noname -0.0107 12 S2 8.5867 -9.7462 -1.1706 S.3 1 noname -0.0320 13 O1 8.6826 -19.1103 -0.6565 O.3 1 noname -0.2663 14 C10 6.7896 -18.0453 0.4384 C.2 1 noname 0.0408 15 C11 8.1896 -8.1531 -0.6145 C.2 1 noname 0.0777 16 C12 9.0325 -20.1522 0.2585 C.3 1 noname 0.0424 17 O2 6.1005 -19.2062 0.6065 O.3 1 noname -0.2615 18 N2 8.0086 -7.1560 -1.5125 N.2 1 noname -0.2615 19 N3 8.0586 -7.8840 0.7075 N.2 1 noname -0.2615 20 C13 5.6665 -19.9302 -0.5484 C.3 1 noname 0.0819 21 C14 7.6985 -5.8980 -1.1224 C.2 1 noname 0.0379 22 C15 7.7495 -6.6439 1.1516 C.2 1 noname 0.0379 23 C16 4.9074 -21.1792 -0.0873 C.3 1 noname 0.1133 24 N4 7.5305 -4.9499 -2.0524 N.3 1 noname -0.1151 25 C17 7.5574 -5.5969 0.2395 C.2 1 noname -0.0235 26 N5 7.6315 -6.4329 2.4687 N.3 1 noname -0.1151 27 F1 4.4783 -21.8991 -1.1743 F 1 noname -0.2483 28 H1 10.9248 -11.8453 -0.9567 H 1 noname 0.0759 29 H2 9.5967 -16.7413 -0.8476 H 1 noname 0.0658 30 H3 6.4147 -14.7812 1.1044 H 1 noname 0.0630 31 H4 9.4967 -10.3042 0.9784 H 1 noname 0.0451 32 H5 7.7647 -10.6882 0.8714 H 1 noname 0.0451 33 H6 5.3046 -16.8932 1.3934 H 1 noname 0.0651 34 H7 9.5725 -20.9282 -0.2844 H 1 noname 0.0535 35 H8 9.6775 -19.7602 1.0465 H 1 noname 0.0535 36 H9 8.1425 -20.5962 0.7066 H 1 noname 0.0535 37 H10 5.0004 -19.3062 -1.1483 H 1 noname 0.0599 38 H11 6.5184 -20.2372 -1.1563 H 1 noname 0.0599 39 H12 5.5663 -21.8001 0.5187 H 1 noname 0.0648 40 H13 4.0443 -20.8801 0.5096 H 1 noname 0.0648 41 H14 7.3084 -4.0429 -1.7913 H 1 noname 0.1257 42 H15 7.6314 -5.1739 -2.9904 H 1 noname 0.1257 43 H16 7.3244 -4.6538 0.5536 H 1 noname 0.0689 44 H17 7.7684 -7.1669 3.0867 H 1 noname 0.1257 45 H18 7.4104 -5.5498 2.8037 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 29 1 13 8 11 2 14 8 30 1 15 9 12 1 16 9 31 1 17 9 32 1 18 10 13 1 19 10 14 2 20 11 14 1 21 11 33 1 22 12 15 1 23 13 16 1 24 14 17 1 25 15 18 2 26 15 19 1 27 16 34 1 28 16 35 1 29 16 36 1 30 17 20 1 31 18 21 1 32 19 22 2 33 20 23 1 34 20 37 1 35 20 38 1 36 21 24 1 37 21 25 2 38 22 26 1 39 22 25 1 40 23 27 1 41 23 39 1 42 23 40 1 43 24 41 1 44 24 42 1 45 25 43 1 46 26 44 1 47 26 45 1 @SUBSTRUCTURE 1 noname 1