@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3970 53 54 1 SMALL USER_CHARGES @ATOM 1 S1 -5.8759 0.6220 -4.1819 S.2 1 noname -0.1145 2 C1 -5.5150 0.7841 -2.4970 C.2 1 noname 0.0727 3 N1 -5.1881 -0.2507 -1.6900 N.3 1 noname -0.1656 4 C2 -5.5400 2.0810 -1.7910 C.3 1 noname 0.0438 5 C3 -4.9891 0.2262 -0.4460 C.2 1 noname -0.0142 6 C4 -5.0671 -1.6066 -2.1209 C.3 1 noname 0.0180 7 C5 -5.1841 1.6081 -0.4460 C.2 1 noname -0.0263 8 C6 -4.4921 3.0680 -2.3679 C.3 1 noname -0.0282 9 C7 -6.9420 2.7421 -1.8429 C.3 1 noname -0.0282 10 C8 -4.6222 -0.4446 0.7349 C.2 1 noname -0.0361 11 C9 -3.8052 -1.8235 -2.9777 C.3 1 noname 0.0472 12 C10 -5.0272 2.3602 0.7309 C.2 1 noname -0.0464 13 C11 -3.0502 2.5151 -2.4368 C.3 1 noname 0.0349 14 C12 -8.0940 1.8632 -1.3069 C.3 1 noname 0.0349 15 C13 -4.4612 0.3003 1.9189 C.2 1 noname -0.0541 16 C14 -2.6154 -1.4655 -2.2567 C.2 1 noname 0.1396 17 C15 -4.6652 1.6963 1.9179 C.2 1 noname -0.0621 18 C16 -2.1433 3.5171 -2.9188 C.2 1 noname 0.1390 19 C17 -9.3460 2.5622 -1.3888 C.2 1 noname 0.1390 20 O1 -1.8875 -0.5865 -2.6956 O.2 1 noname -0.2541 21 O2 -2.3525 -2.0774 -1.1047 O.3 1 noname -0.2092 22 O3 -1.2374 3.9061 -2.1957 O.2 1 noname -0.2545 23 O4 -2.3094 3.9951 -4.1506 O.3 1 noname -0.2096 24 O5 -9.9670 2.8052 -0.3639 O.2 1 noname -0.2545 25 O6 -9.8030 2.9252 -2.5857 O.3 1 noname -0.2096 26 C18 -1.2665 -1.6184 -0.2987 C.3 1 noname 0.0453 27 C19 -1.4164 4.9951 -4.6436 C.3 1 noname 0.0453 28 C20 -11.0380 3.6362 -2.6826 C.3 1 noname 0.0453 29 H1 -5.0231 -2.2845 -1.2669 H 1 noname 0.0444 30 H2 -5.9451 -1.8765 -2.7108 H 1 noname 0.0444 31 H3 -4.4882 3.9710 -1.7529 H 1 noname 0.0285 32 H4 -4.7992 3.3501 -3.3768 H 1 noname 0.0285 33 H5 -7.1620 3.0031 -2.8808 H 1 noname 0.0285 34 H6 -6.9141 3.6660 -1.2629 H 1 noname 0.0285 35 H7 -4.4672 -1.4515 0.7379 H 1 noname 0.0639 36 H8 -3.7433 -2.8754 -3.2547 H 1 noname 0.0386 37 H9 -3.8783 -1.2285 -3.8896 H 1 noname 0.0386 38 H10 -5.1712 3.3702 0.7249 H 1 noname 0.0626 39 H11 -3.0163 1.6662 -3.1198 H 1 noname 0.0373 40 H12 -2.7323 2.1852 -1.4468 H 1 noname 0.0373 41 H13 -7.8981 1.5952 -0.2679 H 1 noname 0.0373 42 H14 -8.1710 0.9503 -1.8988 H 1 noname 0.0373 43 H15 -4.1953 -0.1715 2.7829 H 1 noname 0.0623 44 H16 -4.5452 2.2273 2.7809 H 1 noname 0.0622 45 H17 -1.2116 -2.2253 0.6042 H 1 noname 0.0536 46 H18 -0.3286 -1.7073 -0.8476 H 1 noname 0.0536 47 H19 -1.4266 -0.5754 -0.0187 H 1 noname 0.0536 48 H20 -1.7055 5.2611 -5.6605 H 1 noname 0.0536 49 H21 -1.4675 5.8841 -4.0136 H 1 noname 0.0536 50 H22 -0.3946 4.6132 -4.6515 H 1 noname 0.0536 51 H23 -11.2450 3.8493 -3.7305 H 1 noname 0.0536 52 H24 -11.8500 3.0323 -2.2746 H 1 noname 0.0536 53 H25 -10.9721 4.5762 -2.1326 H 1 noname 0.0536 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 4 9 1 9 5 10 1 10 5 7 2 11 6 11 1 12 6 29 1 13 6 30 1 14 7 12 1 15 8 13 1 16 8 31 1 17 8 32 1 18 9 14 1 19 9 33 1 20 9 34 1 21 10 15 2 22 10 35 1 23 11 16 1 24 11 36 1 25 11 37 1 26 12 17 2 27 12 38 1 28 13 18 1 29 13 39 1 30 13 40 1 31 14 19 1 32 14 41 1 33 14 42 1 34 15 17 1 35 15 43 1 36 16 20 2 37 16 21 1 38 17 44 1 39 18 22 2 40 18 23 1 41 19 24 2 42 19 25 1 43 21 26 1 44 23 27 1 45 25 28 1 46 26 45 1 47 26 46 1 48 26 47 1 49 27 48 1 50 27 49 1 51 27 50 1 52 28 51 1 53 28 52 1 54 28 53 1 @SUBSTRUCTURE 1 noname 1