@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439873 82 88 1 SMALL USER_CHARGES @ATOM 1 S1 10.2065 -6.4047 0.3600 S.3 1 noname -0.1999 2 C1 8.4835 -6.2786 0.5161 C.2 1 noname 0.0381 3 C2 10.2355 -4.7197 -0.0268 C.2 1 noname 0.0197 4 C3 7.6425 -7.3716 0.8241 C.2 1 noname 0.0010 5 C4 7.9625 -4.9947 0.2762 C.2 1 noname 0.0190 6 C5 8.9835 -4.0917 -0.0397 C.2 1 noname 0.0012 7 C6 11.4094 -4.0067 -0.3197 C.2 1 noname -0.0230 8 C7 8.1664 -8.6695 1.0582 C.2 1 noname 0.0090 9 C8 6.2505 -7.1395 0.8852 C.2 1 noname -0.0248 10 C9 6.5685 -4.7746 0.3592 C.2 1 noname 0.0055 11 C10 8.8964 -2.7187 -0.3537 C.2 1 noname -0.0374 12 C11 11.3213 -2.6377 -0.6307 C.2 1 noname -0.0524 13 C12 7.6683 -9.7994 0.3642 C.2 1 noname 0.0537 14 C13 9.1913 -8.8584 2.0122 C.2 1 noname -0.0200 15 C14 5.7204 -5.8595 0.6542 C.2 1 noname -0.0215 16 N1 5.9915 -3.5796 0.1153 N.3 1 noname -0.1347 17 C15 10.0683 -1.9966 -0.6466 C.2 1 noname -0.0550 18 O1 6.6903 -9.6433 -0.5896 O.3 1 noname -0.1934 19 C16 8.1803 -11.0923 0.6253 C.2 1 noname 0.0217 20 C17 9.7072 -10.1383 2.2702 C.2 1 noname -0.0510 21 C18 5.6014 -2.7036 1.0723 C.2 1 noname 0.1298 22 C19 6.1433 -10.6853 -1.3005 C.2 1 noname -0.0514 23 C20 7.6373 -12.1803 -0.0975 C.2 1 noname 0.0918 24 C21 9.2032 -11.2523 1.5824 C.2 1 noname -0.0099 25 O2 5.8363 -2.8905 2.2873 O.2 1 noname -0.2757 26 C22 4.8514 -1.5115 0.6554 C.3 1 noname 0.0343 27 N2 5.1622 -10.3792 -2.2124 N.3 1 noname -0.1049 28 C23 6.6232 -11.9802 -1.0505 C.2 1 noname 0.0683 29 O3 8.0422 -13.3501 0.0934 O.2 1 noname -0.2932 30 C24 3.4664 -1.8885 0.0925 C.3 1 noname 0.0066 31 C25 4.7712 -9.0192 -2.4424 C.3 1 noname 0.0286 32 C26 4.4422 -11.3332 -3.0073 C.3 1 noname 0.0286 33 N3 3.5763 -2.8804 -0.9974 N.3 1 noname -0.3002 34 C27 3.2682 -8.8641 -2.1643 C.3 1 noname 0.0599 35 C28 2.9352 -11.1801 -2.7423 C.3 1 noname 0.0599 36 C29 3.9653 -2.2613 -2.2782 C.3 1 noname 0.0111 37 C30 2.3323 -3.6493 -1.1693 C.3 1 noname 0.0111 38 O4 2.5471 -9.8211 -2.9372 O.3 1 noname -0.3786 39 C31 4.2082 -3.3652 -3.3162 C.3 1 noname 0.0113 40 C32 2.5712 -4.7642 -2.1972 C.3 1 noname 0.0113 41 N4 2.9872 -4.1802 -3.4891 N.3 1 noname -0.2983 42 C33 3.1071 -5.2191 -4.5390 C.3 1 noname 0.0041 43 C34 3.0031 -4.5731 -5.9289 C.3 1 noname -0.0498 44 C35 4.4001 -6.0500 -4.4499 C.3 1 noname -0.0498 45 H1 12.3143 -4.4766 -0.3097 H 1 noname 0.0637 46 H2 5.6094 -7.9054 1.1012 H 1 noname 0.0630 47 H3 7.9993 -2.2366 -0.3756 H 1 noname 0.0629 48 H4 12.1672 -2.1097 -0.8456 H 1 noname 0.0623 49 H5 9.5632 -8.0634 2.5352 H 1 noname 0.0630 50 H6 4.7104 -5.7195 0.7003 H 1 noname 0.0639 51 H7 5.7824 -3.3595 -0.8055 H 1 noname 0.1371 52 H8 10.0092 -1.0036 -0.8735 H 1 noname 0.0622 53 H9 10.4472 -10.2582 2.9623 H 1 noname 0.0623 54 H10 9.5851 -12.1782 1.7824 H 1 noname 0.0631 55 H11 5.4253 -0.9705 -0.0954 H 1 noname 0.0374 56 H12 4.7063 -0.8575 1.5164 H 1 noname 0.0374 57 H13 6.2581 -12.7861 -1.5524 H 1 noname 0.0702 58 H14 2.9603 -0.9895 -0.2644 H 1 noname 0.0435 59 H15 2.8784 -2.3084 0.9115 H 1 noname 0.0435 60 H16 4.9611 -8.7732 -3.4873 H 1 noname 0.0459 61 H17 5.3101 -8.3012 -1.8223 H 1 noname 0.0459 62 H18 4.6331 -11.1261 -4.0612 H 1 noname 0.0459 63 H19 4.7131 -12.3671 -2.8113 H 1 noname 0.0459 64 H20 2.9441 -7.8591 -2.4373 H 1 noname 0.0580 65 H21 3.0752 -9.0261 -1.1033 H 1 noname 0.0580 66 H22 2.3781 -11.8170 -3.4292 H 1 noname 0.0580 67 H23 2.7131 -11.4790 -1.7173 H 1 noname 0.0580 68 H24 4.8872 -1.6923 -2.1552 H 1 noname 0.0443 69 H25 3.1782 -1.5943 -2.6322 H 1 noname 0.0443 70 H26 1.5253 -2.9983 -1.5102 H 1 noname 0.0443 71 H27 2.0462 -4.1082 -0.2213 H 1 noname 0.0443 72 H28 4.4831 -2.8982 -4.2611 H 1 noname 0.0444 73 H29 5.0361 -3.9872 -2.9711 H 1 noname 0.0444 74 H30 1.6422 -5.3211 -2.3262 H 1 noname 0.0444 75 H31 3.3401 -5.4381 -1.8182 H 1 noname 0.0444 76 H32 2.2641 -5.9050 -4.4459 H 1 noname 0.0461 77 H33 2.9550 -5.3520 -6.6898 H 1 noname 0.0246 78 H34 2.0990 -3.9660 -5.9808 H 1 noname 0.0246 79 H35 3.8710 -3.9420 -6.1198 H 1 noname 0.0246 80 H36 4.3290 -6.9039 -5.1239 H 1 noname 0.0246 81 H37 5.2590 -5.4429 -4.7369 H 1 noname 0.0246 82 H38 4.5430 -6.4089 -3.4329 H 1 noname 0.0246 @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 45 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 46 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 47 1 22 12 17 1 23 12 48 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 49 1 28 15 50 1 29 16 21 1 30 16 51 1 31 17 52 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 53 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 54 1 44 26 30 1 45 26 55 1 46 26 56 1 47 27 31 1 48 27 32 1 49 28 57 1 50 30 33 1 51 30 58 1 52 30 59 1 53 31 34 1 54 31 60 1 55 31 61 1 56 32 35 1 57 32 62 1 58 32 63 1 59 33 36 1 60 33 37 1 61 34 38 1 62 34 64 1 63 34 65 1 64 35 38 1 65 35 66 1 66 35 67 1 67 36 39 1 68 36 68 1 69 36 69 1 70 37 40 1 71 37 70 1 72 37 71 1 73 39 41 1 74 39 72 1 75 39 73 1 76 40 41 1 77 40 74 1 78 40 75 1 79 41 42 1 80 42 43 1 81 42 44 1 82 42 76 1 83 43 77 1 84 43 78 1 85 43 79 1 86 44 80 1 87 44 81 1 88 44 82 1 @SUBSTRUCTURE 1 noname 1