@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439953 71 77 1 SMALL USER_CHARGES @ATOM 1 S1 13.7026 -12.2542 -1.8855 S.3 1 noname -0.1998 2 C1 13.1105 -10.6432 -2.1414 C.2 1 noname 0.0381 3 C2 14.9634 -11.5732 -0.9185 C.2 1 noname 0.0198 4 C3 11.9636 -10.3452 -2.9124 C.2 1 noname 0.0011 5 C4 13.8665 -9.6322 -1.5234 C.2 1 noname 0.0191 6 C5 14.9414 -10.1762 -0.8125 C.2 1 noname 0.0013 7 C6 15.9543 -12.3351 -0.2795 C.2 1 noname -0.0230 8 C7 11.1545 -11.3651 -3.4733 C.2 1 noname 0.0090 9 C8 11.6245 -8.9862 -3.0943 C.2 1 noname -0.0248 10 C9 13.4795 -8.2782 -1.6674 C.2 1 noname 0.0055 11 C10 15.9413 -9.5202 -0.0645 C.2 1 noname -0.0373 12 C11 16.9432 -11.6801 0.4764 C.2 1 noname -0.0523 13 C12 10.6225 -12.4080 -2.6753 C.2 1 noname 0.0537 14 C13 10.8335 -11.3360 -4.8491 C.2 1 noname -0.0200 15 C14 12.3755 -7.9682 -2.4853 C.2 1 noname -0.0214 16 N1 14.0874 -7.2512 -1.0313 N.3 1 noname -0.1316 17 C15 16.9372 -10.2761 0.5805 C.2 1 noname -0.0549 18 O1 10.8814 -12.4429 -1.3243 O.3 1 noname -0.1934 19 C16 9.8005 -13.4079 -3.2472 C.2 1 noname 0.0217 20 C17 10.0185 -12.3259 -5.4201 C.2 1 noname -0.0510 21 C18 13.7603 -6.8372 0.2196 C.2 1 noname 0.1367 22 C19 10.4324 -13.4378 -0.4852 C.2 1 noname -0.0514 23 C20 9.3005 -14.4238 -2.3982 C.2 1 noname 0.0918 24 C21 9.5044 -13.3598 -4.6241 C.2 1 noname -0.0099 25 O2 14.3502 -5.8281 0.6636 O.2 1 noname -0.2709 26 C22 12.7813 -7.5251 1.0826 C.3 1 noname 0.0728 27 N2 10.8264 -13.3818 0.8296 N.3 1 noname -0.1049 28 C23 9.6164 -14.4417 -1.0281 C.2 1 noname 0.0683 29 O3 8.5725 -15.3397 -2.8441 O.2 1 noname -0.2932 30 N3 11.4564 -7.6440 0.4367 N.3 1 noname -0.2949 31 C24 11.7113 -12.3518 1.2887 C.3 1 noname 0.0286 32 C25 10.4454 -14.3157 1.8506 C.3 1 noname 0.0286 33 C26 10.6433 -8.6779 1.1037 C.3 1 noname -0.0013 34 C27 10.7293 -6.3570 0.4117 C.3 1 noname -0.0013 35 C28 12.9781 -12.9967 1.8677 C.3 1 noname 0.0599 36 C29 11.7073 -14.9606 2.4447 C.3 1 noname 0.0599 37 C30 9.3513 -8.9189 0.3108 C.3 1 noname -0.0403 38 C31 9.4313 -6.5080 -0.3971 C.3 1 noname -0.0403 39 O4 12.6101 -13.9416 2.8697 O.3 1 noname -0.3786 40 C32 8.5524 -7.6129 0.2058 C.3 1 noname -0.0509 41 H1 15.9573 -13.3510 -0.3635 H 1 noname 0.0637 42 H2 10.8076 -8.7282 -3.6503 H 1 noname 0.0630 43 H3 15.9623 -8.5052 0.0155 H 1 noname 0.0629 44 H4 17.6681 -12.2230 0.9454 H 1 noname 0.0623 45 H5 11.1975 -10.5930 -5.4491 H 1 noname 0.0630 46 H6 12.0894 -6.9962 -2.6062 H 1 noname 0.0639 47 H7 14.7563 -6.7442 -1.5153 H 1 noname 0.1371 48 H8 17.6612 -9.8051 1.1245 H 1 noname 0.0622 49 H9 9.7984 -12.2929 -6.4160 H 1 noname 0.0623 50 H10 8.9114 -14.0737 -5.0510 H 1 noname 0.0631 51 H11 13.1763 -8.5210 1.2866 H 1 noname 0.0527 52 H12 12.6853 -6.9951 2.0316 H 1 noname 0.0527 53 H13 9.2514 -15.1966 -0.4531 H 1 noname 0.0702 54 H14 11.2153 -11.7827 2.0757 H 1 noname 0.0459 55 H15 12.0112 -11.6577 0.5027 H 1 noname 0.0459 56 H16 9.7884 -15.1086 1.5037 H 1 noname 0.0459 57 H17 9.9264 -13.7736 2.6426 H 1 noname 0.0459 58 H18 11.2013 -9.6118 1.1397 H 1 noname 0.0430 59 H19 10.3993 -8.3709 2.1227 H 1 noname 0.0430 60 H20 11.3413 -5.5920 -0.0651 H 1 noname 0.0430 61 H21 10.4923 -6.0380 1.4277 H 1 noname 0.0430 62 H22 13.6141 -12.2267 2.3067 H 1 noname 0.0580 63 H23 13.5261 -13.5026 1.0718 H 1 noname 0.0580 64 H24 11.4333 -15.5815 3.2977 H 1 noname 0.0580 65 H25 12.1882 -15.5835 1.6887 H 1 noname 0.0580 66 H26 8.7503 -9.6748 0.8158 H 1 noname 0.0279 67 H27 9.6043 -9.2738 -0.6891 H 1 noname 0.0279 68 H28 8.8853 -5.5650 -0.3871 H 1 noname 0.0279 69 H29 9.6783 -6.7649 -1.4280 H 1 noname 0.0279 70 H30 7.6794 -7.7709 -0.4280 H 1 noname 0.0267 71 H31 8.2213 -7.3099 1.1998 H 1 noname 0.0267 @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 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 7 41 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 42 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 43 1 22 12 17 1 23 12 44 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 45 1 28 15 46 1 29 16 21 1 30 16 47 1 31 17 48 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 49 1 37 21 25 2 38 21 26 1 39 22 27 1 40 22 28 2 41 23 29 2 42 23 28 1 43 24 50 1 44 26 30 1 45 26 51 1 46 26 52 1 47 27 31 1 48 27 32 1 49 28 53 1 50 30 33 1 51 30 34 1 52 31 35 1 53 31 54 1 54 31 55 1 55 32 36 1 56 32 56 1 57 32 57 1 58 33 37 1 59 33 58 1 60 33 59 1 61 34 38 1 62 34 60 1 63 34 61 1 64 35 39 1 65 35 62 1 66 35 63 1 67 36 39 1 68 36 64 1 69 36 65 1 70 37 40 1 71 37 66 1 72 37 67 1 73 38 40 1 74 38 68 1 75 38 69 1 76 40 70 1 77 40 71 1 @SUBSTRUCTURE 1 noname 1