@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439862 75 81 1 SMALL USER_CHARGES @ATOM 1 S1 13.2601 -7.5113 0.7137 S.3 1 noname -0.1998 2 C1 11.5360 -7.3492 0.6047 C.2 1 noname 0.0381 3 C2 13.3881 -5.8932 0.1187 C.2 1 noname 0.0198 4 C3 10.6350 -8.3832 0.9427 C.2 1 noname 0.0011 5 C4 11.0850 -6.0931 0.1647 C.2 1 noname 0.0191 6 C5 12.1670 -5.2531 -0.1282 C.2 1 noname 0.0013 7 C6 14.6120 -5.2431 -0.1091 C.2 1 noname -0.0230 8 C7 11.0909 -9.6651 1.3408 C.2 1 noname 0.0090 9 C8 9.2519 -8.1081 0.8608 C.2 1 noname -0.0248 10 C9 9.6969 -5.8351 0.0608 C.2 1 noname 0.0055 11 C10 12.1659 -3.9281 -0.6161 C.2 1 noname -0.0373 12 C11 14.6080 -3.9231 -0.5931 C.2 1 noname -0.0523 13 C12 11.9869 -10.4111 0.5369 C.2 1 noname 0.0537 14 C13 10.6329 -10.2351 2.5499 C.2 1 noname -0.0200 15 C14 8.7918 -6.8530 0.4288 C.2 1 noname -0.0214 16 N1 9.2348 -4.6240 -0.3361 N.3 1 noname -0.1316 17 C15 13.3879 -3.2670 -0.8441 C.2 1 noname -0.0549 18 O1 12.4179 -9.9011 -0.6650 O.3 1 noname -0.1934 19 C16 12.4299 -11.6921 0.9439 C.2 1 noname 0.0217 20 C17 11.0698 -11.5051 2.9590 C.2 1 noname -0.0510 21 C18 8.3268 -4.4079 -1.3191 C.2 1 noname 0.1367 22 C19 13.3078 -10.5440 -1.4930 C.2 1 noname -0.0514 23 C20 13.3258 -12.3850 0.0950 C.2 1 noname 0.0918 24 C21 11.9668 -12.2310 2.1610 C.2 1 noname -0.0099 25 O2 7.7937 -5.3409 -1.9620 O.2 1 noname -0.2709 26 C22 7.9977 -3.0219 -1.6680 C.3 1 noname 0.0729 27 N2 13.6898 -9.8860 -2.6379 N.3 1 noname -0.1049 28 C23 13.7648 -11.8150 -1.1129 C.2 1 noname 0.0683 29 O3 13.7558 -13.5209 0.3991 O.2 1 noname -0.2932 30 N3 9.2087 -2.2658 -2.0579 N.3 1 noname -0.2923 31 C24 13.1917 -8.5739 -2.9329 C.3 1 noname 0.0286 32 C25 14.5867 -10.4059 -3.6308 C.3 1 noname 0.0286 33 C26 8.9086 -0.8197 -2.0829 C.3 1 noname 0.0121 34 C27 9.7036 -2.6888 -3.3879 C.3 1 noname 0.0121 35 C28 12.4746 -8.5949 -4.2908 C.3 1 noname 0.0599 36 C29 13.8757 -10.4278 -4.9928 C.3 1 noname 0.0599 37 C30 10.1706 -0.0257 -2.4538 C.3 1 noname 0.0186 38 C31 10.9586 -1.8887 -3.7698 C.3 1 noname 0.0186 39 O4 13.3496 -9.1328 -5.2808 O.3 1 noname -0.3786 40 N4 10.6665 -0.4906 -3.7118 N.3 1 noname -0.0694 41 C32 10.8335 0.3523 -4.7737 C.2 1 noname 0.0410 42 O5 10.5564 1.5684 -4.6637 O.2 1 noname -0.2963 43 C33 11.3384 -0.1045 -6.0727 C.3 1 noname 0.0097 44 H1 15.4930 -5.7231 0.0748 H 1 noname 0.0637 45 H2 8.5678 -8.8271 1.1018 H 1 noname 0.0630 46 H3 11.2979 -3.4350 -0.8121 H 1 noname 0.0629 47 H4 15.4910 -3.4390 -0.7610 H 1 noname 0.0623 48 H5 9.9808 -9.7231 3.1480 H 1 noname 0.0630 49 H6 7.7868 -6.6830 0.3789 H 1 noname 0.0639 50 H7 9.6348 -3.8409 0.0709 H 1 noname 0.1371 51 H8 13.3899 -2.3090 -1.1950 H 1 noname 0.0622 52 H9 10.7348 -11.9010 3.8371 H 1 noname 0.0623 53 H10 12.2767 -13.1550 2.4691 H 1 noname 0.0631 54 H11 7.5476 -2.5588 -0.7879 H 1 noname 0.0527 55 H12 7.2676 -3.0048 -2.4790 H 1 noname 0.0527 56 H13 14.4177 -12.3379 -1.6919 H 1 noname 0.0702 57 H14 14.0327 -7.8809 -2.9898 H 1 noname 0.0459 58 H15 12.4937 -8.1959 -2.1848 H 1 noname 0.0459 59 H16 14.9447 -11.4108 -3.4218 H 1 noname 0.0459 60 H17 15.4537 -9.7468 -3.6998 H 1 noname 0.0459 61 H18 8.5736 -0.4977 -1.0958 H 1 noname 0.0444 62 H19 8.1226 -0.6087 -2.8108 H 1 noname 0.0444 63 H20 9.9656 -3.7467 -3.3698 H 1 noname 0.0444 64 H21 8.9326 -2.5287 -4.1448 H 1 noname 0.0444 65 H22 12.1916 -7.5798 -4.5698 H 1 noname 0.0580 66 H23 11.5766 -9.2108 -4.2198 H 1 noname 0.0580 67 H24 14.5856 -10.7108 -5.7708 H 1 noname 0.0580 68 H25 13.0636 -11.1558 -4.9678 H 1 noname 0.0580 69 H26 9.9215 1.0373 -2.4657 H 1 noname 0.0449 70 H27 10.9296 -0.1916 -1.6887 H 1 noname 0.0449 71 H28 11.7496 -2.1126 -3.0537 H 1 noname 0.0449 72 H29 11.2895 -2.2156 -4.7547 H 1 noname 0.0449 73 H30 11.4023 0.7354 -6.7656 H 1 noname 0.0324 74 H31 12.3314 -0.5355 -5.9476 H 1 noname 0.0324 75 H32 10.6624 -0.8535 -6.4847 H 1 noname 0.0324 @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 44 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 45 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 46 1 22 12 17 1 23 12 47 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 48 1 28 15 49 1 29 16 21 1 30 16 50 1 31 17 51 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 52 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 53 1 44 26 30 1 45 26 54 1 46 26 55 1 47 27 31 1 48 27 32 1 49 28 56 1 50 30 33 1 51 30 34 1 52 31 35 1 53 31 57 1 54 31 58 1 55 32 36 1 56 32 59 1 57 32 60 1 58 33 37 1 59 33 61 1 60 33 62 1 61 34 38 1 62 34 63 1 63 34 64 1 64 35 39 1 65 35 65 1 66 35 66 1 67 36 39 1 68 36 67 1 69 36 68 1 70 37 40 1 71 37 69 1 72 37 70 1 73 38 40 1 74 38 71 1 75 38 72 1 76 40 41 1 77 41 42 2 78 41 43 1 79 43 73 1 80 43 74 1 81 43 75 1 @SUBSTRUCTURE 1 noname 1