@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443194 43 46 1 SMALL USER_CHARGES @ATOM 1 S1 5.2003 -7.8973 1.0744 S.3 1 noname -0.1631 2 C1 4.8392 -6.2203 1.3554 C.2 1 noname 0.1099 3 C2 6.7922 -7.3743 0.6554 C.2 1 noname 0.0493 4 N1 5.8512 -5.3602 1.1455 N.2 1 noname -0.1933 5 N2 3.6391 -5.7532 1.7555 N.3 1 noname -0.0922 6 C3 6.9602 -5.9933 0.7495 C.2 1 noname 0.0275 7 C4 7.8551 -8.1992 0.2535 C.2 1 noname 0.0215 8 C5 2.5451 -6.5092 1.9905 C.2 1 noname 0.1408 9 C6 8.1941 -5.3992 0.4426 C.2 1 noname 0.0022 10 C7 9.1021 -7.6232 -0.0604 C.2 1 noname 0.0166 11 O1 2.5300 -7.7541 1.8666 O.2 1 noname -0.2727 12 C8 1.3140 -5.8412 2.4106 C.3 1 noname 0.0406 13 C9 9.2640 -6.2202 0.0366 C.2 1 noname -0.0081 14 O2 10.0970 -8.4761 -0.4463 O.3 1 noname -0.2758 15 C10 0.0430 -5.9991 1.5626 C.3 1 noname -0.0043 16 C11 0.7440 -4.6391 1.6526 C.3 1 noname -0.0339 17 C12 11.4089 -8.0221 -0.7902 C.3 1 noname 0.0423 18 C13 -1.2669 -6.2290 2.1837 C.2 1 noname -0.0644 19 C14 -1.4480 -7.2990 3.0787 C.2 1 noname -0.0465 20 C15 -2.3530 -5.3890 1.8768 C.2 1 noname -0.0465 21 C16 -2.7040 -7.5230 3.6678 C.2 1 noname -0.0294 22 C17 -3.6090 -5.6149 2.4668 C.2 1 noname -0.0294 23 C18 -3.7961 -6.6799 3.3668 C.2 1 noname -0.0002 24 O3 -5.0442 -6.8329 3.8989 O.3 1 noname -0.2774 25 C19 -5.3582 -7.8598 4.8419 C.3 1 noname 0.0423 26 H1 3.5541 -4.7952 1.8785 H 1 noname 0.1394 27 H2 7.7211 -9.2082 0.1875 H 1 noname 0.0665 28 H3 8.3141 -4.3882 0.5116 H 1 noname 0.0646 29 H4 1.2460 -5.8881 3.4976 H 1 noname 0.0404 30 H5 10.1610 -5.7912 -0.1882 H 1 noname 0.0650 31 H6 0.0799 -6.5490 0.6207 H 1 noname 0.0360 32 H7 1.2579 -4.2390 0.7776 H 1 noname 0.0281 33 H8 0.2980 -3.8160 2.2106 H 1 noname 0.0281 34 H9 11.8709 -7.5210 0.0617 H 1 noname 0.0535 35 H10 11.3628 -7.3380 -1.6382 H 1 noname 0.0535 36 H11 12.0178 -8.8830 -1.0652 H 1 noname 0.0535 37 H12 -0.6660 -7.9160 3.3028 H 1 noname 0.0626 38 H13 -2.2320 -4.6130 1.2258 H 1 noname 0.0626 39 H14 -2.8201 -8.3019 4.3158 H 1 noname 0.0650 40 H15 -4.3900 -4.9999 2.2399 H 1 noname 0.0650 41 H16 -6.4082 -7.7738 5.1209 H 1 noname 0.0535 42 H17 -5.1902 -8.8437 4.4010 H 1 noname 0.0535 43 H18 -4.7462 -7.7508 5.7390 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 5 26 1 10 6 9 1 11 7 10 2 12 7 27 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 28 1 17 10 14 1 18 10 13 1 19 12 15 1 20 12 16 1 21 12 29 1 22 13 30 1 23 14 17 1 24 15 18 1 25 15 16 1 26 15 31 1 27 16 32 1 28 16 33 1 29 17 34 1 30 17 35 1 31 17 36 1 32 18 19 2 33 18 20 1 34 19 21 1 35 19 37 1 36 20 22 2 37 20 38 1 38 21 23 2 39 21 39 1 40 22 23 1 41 22 40 1 42 23 24 1 43 24 25 1 44 25 41 1 45 25 42 1 46 25 43 1 @SUBSTRUCTURE 1 noname 1