@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439914 78 84 1 SMALL USER_CHARGES @ATOM 1 S1 7.2060 -6.3935 0.6291 S.3 1 noname -0.1999 2 C1 5.4829 -6.1895 0.6061 C.2 1 noname 0.0381 3 C2 7.3479 -4.7035 0.2911 C.2 1 noname 0.0197 4 C3 4.5729 -7.2424 0.8482 C.2 1 noname 0.0010 5 C4 5.0429 -4.8854 0.3212 C.2 1 noname 0.0190 6 C5 6.1319 -4.0215 0.1522 C.2 1 noname 0.0012 7 C6 8.5768 -4.0375 0.1632 C.2 1 noname -0.0230 8 C7 5.0209 -8.5354 1.2152 C.2 1 noname 0.0090 9 C8 3.1929 -6.9623 0.7452 C.2 1 noname -0.0248 10 C9 3.6568 -4.6054 0.2593 C.2 1 noname 0.0055 11 C10 6.1418 -2.6364 -0.1197 C.2 1 noname -0.0374 12 C11 8.5838 -2.6574 -0.1077 C.2 1 noname -0.0524 13 C12 5.8778 -8.7213 2.3272 C.2 1 noname 0.0537 14 C13 4.5998 -9.6703 0.4873 C.2 1 noname -0.0200 15 C14 2.7438 -5.6633 0.4533 C.2 1 noname -0.0215 16 N1 3.2048 -3.3553 -0.0126 N.3 1 noname -0.1347 17 C15 7.3697 -1.9604 -0.2496 C.2 1 noname -0.0550 18 O1 6.2608 -7.6392 3.0833 O.3 1 noname -0.1934 19 C16 6.3297 -10.0122 2.6863 C.2 1 noname 0.0217 20 C17 5.0408 -10.9552 0.8433 C.2 1 noname -0.0510 21 C18 2.3127 -2.6653 0.7413 C.2 1 noname 0.1298 22 C19 7.1097 -7.7212 4.1603 C.2 1 noname -0.0514 23 C20 7.1927 -10.1261 3.8023 C.2 1 noname 0.0918 24 C21 5.9057 -11.1271 1.9353 C.2 1 noname -0.0099 25 O2 1.7847 -3.1522 1.7664 O.2 1 noname -0.2757 26 C22 1.9817 -1.2822 0.3784 C.3 1 noname 0.0343 27 N2 7.4337 -6.5451 4.7934 N.3 1 noname -0.1049 28 C23 7.5836 -8.9881 4.5334 C.2 1 noname 0.0683 29 O3 7.6346 -11.2391 4.1673 O.2 1 noname -0.2932 30 C24 2.4386 -0.2972 1.4695 C.3 1 noname 0.0067 31 C25 6.8986 -5.2941 4.3384 C.3 1 noname 0.0286 32 C26 8.3146 -6.4271 5.9194 C.3 1 noname 0.0286 33 N3 3.9146 -0.2881 1.5925 N.3 1 noname -0.2976 34 C27 8.0566 -4.3551 3.9655 C.3 1 noname 0.0599 35 C28 9.4715 -5.4811 5.5585 C.3 1 noname 0.0599 36 C29 4.5805 0.5598 0.5785 C.3 1 noname 0.0245 37 C30 4.3645 0.1008 2.9446 C.3 1 noname 0.0245 38 O4 8.9485 -4.2450 5.0735 O.3 1 noname -0.3786 39 C31 4.3955 2.0648 0.8546 C.3 1 noname 0.0679 40 C32 4.1205 1.5969 3.2086 C.3 1 noname 0.0679 41 O5 4.7744 2.3579 2.1966 O.3 1 noname -0.3727 42 C33 5.2644 2.8949 -0.0983 C.3 1 noname -0.0374 43 C34 4.6784 2.0009 4.5787 C.3 1 noname -0.0374 44 H1 9.4538 -4.5474 0.2672 H 1 noname 0.0637 45 H2 2.5038 -7.6993 0.9053 H 1 noname 0.0630 46 H3 5.2778 -2.1104 -0.2206 H 1 noname 0.0629 47 H4 9.4697 -2.1614 -0.2016 H 1 noname 0.0623 48 H5 3.9758 -9.5672 -0.3146 H 1 noname 0.0630 49 H6 1.7398 -5.4862 0.3953 H 1 noname 0.0639 50 H7 3.6027 -2.8913 -0.7635 H 1 noname 0.1371 51 H8 7.3807 -0.9594 -0.4475 H 1 noname 0.0622 52 H9 4.7337 -11.7662 0.3054 H 1 noname 0.0623 53 H10 6.2206 -12.0670 2.1824 H 1 noname 0.0631 54 H11 0.9006 -1.2032 0.2595 H 1 noname 0.0374 55 H12 2.4536 -1.0221 -0.5695 H 1 noname 0.0374 56 H13 8.2096 -9.1080 5.3264 H 1 noname 0.0702 57 H14 1.9866 -0.6031 2.4165 H 1 noname 0.0435 58 H15 2.0645 0.6967 1.2285 H 1 noname 0.0435 59 H16 6.3246 -4.8390 5.1465 H 1 noname 0.0459 60 H17 6.2446 -5.3901 3.4715 H 1 noname 0.0459 61 H18 8.7405 -7.3710 6.2495 H 1 noname 0.0459 62 H19 7.7605 -5.9960 6.7555 H 1 noname 0.0459 63 H20 7.6635 -3.3700 3.7136 H 1 noname 0.0580 64 H21 8.5905 -4.7590 3.1056 H 1 noname 0.0580 65 H22 10.0795 -5.2940 6.4435 H 1 noname 0.0580 66 H23 10.0925 -5.9420 4.7896 H 1 noname 0.0580 67 H24 5.6475 0.3369 0.6006 H 1 noname 0.0457 68 H25 4.2044 0.3249 -0.4163 H 1 noname 0.0457 69 H26 5.4335 -0.1030 3.0266 H 1 noname 0.0457 70 H27 3.8435 -0.4950 3.6956 H 1 noname 0.0457 71 H28 3.3524 2.3449 0.7036 H 1 noname 0.0613 72 H29 3.0494 1.8029 3.1877 H 1 noname 0.0613 73 H30 4.9834 2.6839 -1.1302 H 1 noname 0.0257 74 H31 5.1153 3.9549 0.1057 H 1 noname 0.0257 75 H32 6.3153 2.6449 0.0497 H 1 noname 0.0257 76 H33 4.1864 1.4220 5.3608 H 1 noname 0.0257 77 H34 5.7524 1.8140 4.6098 H 1 noname 0.0257 78 H35 4.4934 3.0619 4.7467 H 1 noname 0.0257 @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 57 1 52 30 58 1 53 31 34 1 54 31 59 1 55 31 60 1 56 32 35 1 57 32 61 1 58 32 62 1 59 33 36 1 60 33 37 1 61 34 38 1 62 34 63 1 63 34 64 1 64 35 38 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 39 41 1 74 39 42 1 75 39 71 1 76 40 43 1 77 40 41 1 78 40 72 1 79 42 73 1 80 42 74 1 81 42 75 1 82 43 76 1 83 43 77 1 84 43 78 1 @SUBSTRUCTURE 1 noname 1