@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448048 48 52 1 SMALL USER_CHARGES @ATOM 1 O1 1.0448 -8.2923 1.0448 O.3 1 noname -0.2773 2 C1 2.4037 -8.4013 0.9648 C.2 1 noname 0.0024 3 C2 0.3917 -7.6023 2.1148 C.3 1 noname 0.0423 4 C3 3.2926 -7.8592 1.9138 C.2 1 noname -0.0263 5 C4 2.9296 -9.0962 -0.1360 C.2 1 noname -0.0263 6 C5 4.6805 -8.0122 1.7589 C.2 1 noname -0.0363 7 C6 4.3175 -9.2482 -0.2910 C.2 1 noname -0.0363 8 C7 5.2244 -8.7091 0.6530 C.2 1 noname -0.0520 9 C8 6.6373 -8.8571 0.4920 C.2 1 noname -0.0260 10 C9 7.5263 -7.8381 0.9210 C.2 1 noname -0.0188 11 C10 7.1923 -10.0220 -0.1039 C.2 1 noname -0.0310 12 C11 8.9152 -7.9850 0.7440 C.2 1 noname -0.0432 13 C12 8.5811 -10.1759 -0.2698 C.2 1 noname -0.0056 14 N1 9.9671 -7.1920 1.0421 N.3 1 noname 0.0005 15 C13 9.4251 -9.1439 0.1621 C.2 1 noname 0.0137 16 C14 10.0461 -5.9510 1.6131 C.2 1 noname -0.0434 17 C15 11.0660 -7.8870 0.6561 C.2 1 noname 0.0056 18 N2 10.7620 -9.0789 0.1122 N.2 1 noname -0.2098 19 C16 11.3330 -5.4120 1.8151 C.2 1 noname 0.0112 20 C17 8.9531 -5.2110 1.9971 C.2 1 noname -0.0262 21 C18 12.3429 -7.3459 0.8482 C.2 1 noname 0.0446 22 N3 12.4229 -6.1220 1.4271 N.2 1 noname -0.2306 23 C19 8.1611 -4.6090 1.0992 C.2 1 noname -0.0377 24 C20 7.0240 -3.9030 1.4412 C.2 1 noname -0.0449 25 C21 6.9710 -3.0720 2.5833 C.2 1 noname -0.0511 26 C22 5.8791 -4.0109 0.6233 C.2 1 noname -0.0511 27 C23 5.7940 -2.3729 2.9033 C.2 1 noname -0.0590 28 C24 4.7021 -3.3139 0.9444 C.2 1 noname -0.0590 29 C25 4.6590 -2.4949 2.0844 C.2 1 noname -0.0622 30 H1 -0.6852 -7.6473 1.9568 H 1 noname 0.0535 31 H2 0.6287 -8.0752 3.0698 H 1 noname 0.0535 32 H3 0.7027 -6.5573 2.1358 H 1 noname 0.0535 33 H4 2.9346 -7.3532 2.7228 H 1 noname 0.0650 34 H5 2.2986 -9.4921 -0.8329 H 1 noname 0.0650 35 H6 5.2914 -7.6142 2.4729 H 1 noname 0.0630 36 H7 4.6605 -9.7491 -1.1119 H 1 noname 0.0630 37 H8 7.1613 -6.9931 1.3540 H 1 noname 0.0649 38 H9 6.5852 -10.7829 -0.4118 H 1 noname 0.0629 39 H10 8.9661 -11.0198 -0.6917 H 1 noname 0.0646 40 H11 11.4539 -4.4930 2.2431 H 1 noname 0.0859 41 H12 8.7580 -5.1370 2.9671 H 1 noname 0.0643 42 H13 13.1818 -7.8549 0.5672 H 1 noname 0.0877 43 H14 8.3690 -4.7140 0.1323 H 1 noname 0.0629 44 H15 7.7889 -2.9700 3.1853 H 1 noname 0.0628 45 H16 5.8950 -4.6049 -0.2065 H 1 noname 0.0628 46 H17 5.7640 -1.7769 3.7303 H 1 noname 0.0622 47 H18 3.8781 -3.4029 0.3484 H 1 noname 0.0622 48 H19 3.8040 -1.9879 2.3174 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 30 1 6 3 31 1 7 3 32 1 8 4 6 1 9 4 33 1 10 5 7 2 11 5 34 1 12 6 8 2 13 6 35 1 14 7 8 1 15 7 36 1 16 8 9 1 17 9 10 2 18 9 11 1 19 10 12 1 20 10 37 1 21 11 13 2 22 11 38 1 23 12 14 1 24 12 15 2 25 13 15 1 26 13 39 1 27 14 16 1 28 14 17 1 29 15 18 1 30 16 19 2 31 16 20 1 32 17 21 1 33 17 18 2 34 19 22 1 35 19 40 1 36 20 23 2 37 20 41 1 38 21 22 2 39 21 42 1 40 23 24 1 41 23 43 1 42 24 25 2 43 24 26 1 44 25 27 1 45 25 44 1 46 26 28 2 47 26 45 1 48 27 29 2 49 27 46 1 50 28 29 1 51 28 47 1 52 29 48 1 @SUBSTRUCTURE 1 noname 1