@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439903 82 88 1 SMALL USER_CHARGES @ATOM 1 S1 10.1206 -5.6843 0.6305 S.3 1 noname -0.1999 2 C1 8.3905 -5.7232 0.4945 C.2 1 noname 0.0381 3 C2 10.0475 -3.9802 0.3445 C.2 1 noname 0.0197 4 C3 7.6205 -6.9022 0.6156 C.2 1 noname 0.0010 5 C4 7.7954 -4.4822 0.2116 C.2 1 noname 0.0190 6 C5 8.7574 -3.4691 0.1545 C.2 1 noname 0.0012 7 C6 11.1735 -3.1421 0.3026 C.2 1 noname -0.0230 8 C7 8.2204 -8.1591 0.8906 C.2 1 noname 0.0090 9 C8 6.2214 -6.7971 0.4436 C.2 1 noname -0.0248 10 C9 6.3973 -4.4001 0.0036 C.2 1 noname 0.0055 11 C10 8.5824 -2.0840 -0.0533 C.2 1 noname -0.0374 12 C11 10.9974 -1.7651 0.0796 C.2 1 noname -0.0524 13 C12 7.9414 -9.2971 0.0947 C.2 1 noname 0.0537 14 C13 9.1033 -8.3031 1.9857 C.2 1 noname -0.0200 15 C14 5.6193 -5.5651 0.1387 C.2 1 noname -0.0215 16 N1 5.7763 -3.2541 -0.3592 N.3 1 noname -0.1347 17 C15 9.7043 -1.2369 -0.0923 C.2 1 noname -0.0550 18 O1 7.1013 -9.1871 -0.9892 O.3 1 noname -0.1934 19 C16 8.5313 -10.5490 0.3867 C.2 1 noname 0.0217 20 C17 9.6923 -9.5430 2.2797 C.2 1 noname -0.0510 21 C18 5.5102 -2.9340 -1.6502 C.2 1 noname 0.1298 22 C19 6.7723 -10.2400 -1.8121 C.2 1 noname -0.0514 23 C20 8.2173 -11.6450 -0.4501 C.2 1 noname 0.0918 24 C21 9.4063 -10.6640 1.4858 C.2 1 noname -0.0099 25 O2 5.8262 -3.6950 -2.5952 O.2 1 noname -0.2757 26 C22 4.9042 -1.6349 -1.9711 C.3 1 noname 0.0340 27 N2 5.8992 -9.9859 -2.8421 N.3 1 noname -0.1049 28 C23 7.3432 -11.4929 -1.5410 C.2 1 noname 0.0683 29 O3 8.7042 -12.7799 -0.2420 O.2 1 noname -0.2932 30 C24 5.9301 -0.6689 -2.5901 C.3 1 noname 0.0035 31 C25 5.4502 -10.9529 -3.8030 C.3 1 noname 0.0286 32 C26 5.3532 -8.6739 -3.0351 C.3 1 noname 0.0286 33 N3 6.5091 -1.2348 -3.8190 N.3 1 noname -0.3161 34 C27 5.7951 -10.4588 -5.2180 C.3 1 noname 0.0599 35 C28 5.7051 -8.1768 -4.4460 C.3 1 noname 0.0599 36 C29 7.7821 -0.5788 -4.1460 C.3 1 noname -0.0033 37 O4 5.2800 -9.1417 -5.4070 O.3 1 noname -0.3786 38 C30 8.5300 -1.3837 -5.2210 C.3 1 noname -0.0249 39 C31 8.6720 -2.8726 -4.8459 C.3 1 noname 0.0106 40 N4 9.6269 -3.5766 -5.7138 N.3 1 noname -0.3033 41 C32 9.2539 -3.0776 -3.4429 C.3 1 noname -0.0363 42 C33 9.9189 -4.8246 -4.9888 C.3 1 noname -0.0017 43 C34 9.0688 -3.8565 -7.0478 C.3 1 noname -0.0130 44 C35 9.9459 -4.4416 -3.5048 C.3 1 noname -0.0389 45 H1 12.1084 -3.5291 0.4346 H 1 noname 0.0637 46 H2 5.6283 -7.6241 0.5297 H 1 noname 0.0630 47 H3 7.6543 -1.6830 -0.1723 H 1 noname 0.0629 48 H4 11.8083 -1.1460 0.0497 H 1 noname 0.0623 49 H5 9.3183 -7.5040 2.5838 H 1 noname 0.0630 50 H6 4.6093 -5.5220 -0.0012 H 1 noname 0.0639 51 H7 5.5412 -2.6170 0.3327 H 1 noname 0.1371 52 H8 9.5802 -0.2359 -0.2442 H 1 noname 0.0622 53 H9 10.3262 -9.6300 3.0738 H 1 noname 0.0623 54 H10 9.8382 -11.5609 1.7129 H 1 noname 0.0631 55 H11 4.5131 -1.1819 -1.0591 H 1 noname 0.0374 56 H12 4.0781 -1.7879 -2.6661 H 1 noname 0.0374 57 H13 7.1361 -12.3049 -2.1180 H 1 noname 0.0702 58 H14 6.7111 -0.4749 -1.8530 H 1 noname 0.0432 59 H15 5.4371 0.2741 -2.8300 H 1 noname 0.0432 60 H16 4.3671 -11.0508 -3.7230 H 1 noname 0.0459 61 H17 5.8871 -11.9398 -3.6770 H 1 noname 0.0459 62 H18 5.7191 -7.9408 -2.3150 H 1 noname 0.0459 63 H19 4.2671 -8.7268 -2.9430 H 1 noname 0.0459 64 H20 6.7380 -2.2088 -3.6060 H 1 noname 0.1222 65 H21 5.3530 -11.1287 -5.9550 H 1 noname 0.0580 66 H22 6.8781 -10.4507 -5.3459 H 1 noname 0.0580 67 H23 6.7831 -8.0298 -4.5219 H 1 noname 0.0580 68 H24 5.2011 -7.2288 -4.6340 H 1 noname 0.0580 69 H25 7.5910 0.4292 -4.5160 H 1 noname 0.0428 70 H26 8.4140 -0.5177 -3.2590 H 1 noname 0.0428 71 H27 7.9830 -1.3067 -6.1609 H 1 noname 0.0295 72 H28 9.5209 -0.9497 -5.3559 H 1 noname 0.0295 73 H29 7.6949 -3.3596 -4.8948 H 1 noname 0.0467 74 H30 9.9918 -2.3055 -3.2178 H 1 noname 0.0283 75 H31 8.4608 -3.0725 -2.6958 H 1 noname 0.0283 76 H32 9.1278 -5.5605 -5.1517 H 1 noname 0.0430 77 H33 10.8788 -5.2365 -5.3017 H 1 noname 0.0430 78 H34 9.7908 -4.4295 -7.6308 H 1 noname 0.0394 79 H35 8.1418 -4.4255 -6.9658 H 1 noname 0.0394 80 H36 8.8678 -2.9195 -7.5658 H 1 noname 0.0394 81 H37 9.4028 -5.1775 -2.9097 H 1 noname 0.0280 82 H38 10.9728 -4.3565 -3.1477 H 1 noname 0.0280 @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 64 1 61 34 37 1 62 34 65 1 63 34 66 1 64 35 37 1 65 35 67 1 66 35 68 1 67 36 38 1 68 36 69 1 69 36 70 1 70 38 39 1 71 38 71 1 72 38 72 1 73 39 40 1 74 39 41 1 75 39 73 1 76 40 42 1 77 40 43 1 78 41 44 1 79 41 74 1 80 41 75 1 81 42 44 1 82 42 76 1 83 42 77 1 84 43 78 1 85 43 79 1 86 43 80 1 87 44 81 1 88 44 82 1 @SUBSTRUCTURE 1 noname 1