@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439892 67 73 1 SMALL USER_CHARGES @ATOM 1 S1 8.2086 -5.0803 2.1369 S.3 1 noname -0.2063 2 C1 7.4786 -5.0903 0.5630 C.2 1 noname 0.0405 3 C2 6.6536 -4.6953 2.7899 C.2 1 noname 0.0149 4 C3 8.1865 -5.3632 -0.6278 C.2 1 noname -0.0023 5 C4 6.1086 -4.7772 0.5460 C.2 1 noname 0.0283 6 C5 5.6296 -4.5622 1.8430 C.2 1 noname 0.0034 7 C6 6.4036 -4.5162 4.1599 C.2 1 noname -0.0247 8 C7 9.5684 -5.6801 -0.6188 C.2 1 noname 0.0090 9 C8 7.4755 -5.3042 -1.8458 C.2 1 noname -0.0199 10 C9 5.4045 -4.7062 -0.6788 C.2 1 noname 0.0292 11 C10 4.3226 -4.2471 2.2690 C.2 1 noname -0.0416 12 C11 5.1006 -4.2022 4.5840 C.2 1 noname -0.0574 13 C12 10.0864 -6.7351 0.1731 C.2 1 noname 0.0535 14 C13 10.4613 -4.9381 -1.4247 C.2 1 noname -0.0202 15 C14 6.1085 -4.9831 -1.8707 C.2 1 noname -0.0078 16 O1 4.0825 -4.3571 -0.6808 O.3 1 noname -0.2689 17 C15 4.0636 -4.0691 3.6410 C.2 1 noname -0.0565 18 O2 9.2393 -7.5060 0.9352 O.3 1 noname -0.1934 19 C16 11.4713 -7.0250 0.1712 C.2 1 noname 0.0217 20 C17 11.8352 -5.2240 -1.4307 C.2 1 noname -0.0510 21 C18 3.2955 -4.2521 -1.8727 C.3 1 noname 0.0663 22 C19 9.6673 -8.5279 1.7532 C.2 1 noname -0.0514 23 C20 11.9312 -8.0829 0.9892 C.2 1 noname 0.0918 24 C21 12.3402 -6.2630 -0.6347 C.2 1 noname -0.0101 25 C22 1.8795 -3.7961 -1.5007 C.3 1 noname 0.0241 26 N1 8.7162 -9.1838 2.4972 N.3 1 noname -0.1049 27 C23 11.0382 -8.8259 1.7792 C.2 1 noname 0.0683 28 O3 13.1471 -8.3818 1.0393 O.2 1 noname -0.2932 29 N2 1.9095 -2.4570 -1.0257 N.3 1 noname -0.1345 30 C24 7.3322 -8.8158 2.4082 C.3 1 noname 0.0286 31 C25 8.9772 -10.2487 3.4232 C.3 1 noname 0.0286 32 C26 0.8155 -1.7610 -0.6286 C.2 1 noname -0.0016 33 C27 6.8362 -8.3917 3.7983 C.3 1 noname 0.0599 34 C28 8.4661 -9.8447 4.8162 C.3 1 noname 0.0599 35 C29 0.9024 -0.3610 -0.5256 C.2 1 noname -0.0140 36 C30 -0.4114 -2.3729 -0.2996 C.2 1 noname -0.0490 37 O4 7.1021 -9.4366 4.7313 O.3 1 noname -0.3786 38 N3 -0.1725 0.3619 -0.1215 N.2 1 noname -0.2594 39 C31 -1.5064 -1.5989 0.1194 C.2 1 noname -0.0310 40 C32 -1.3615 -0.2069 0.2024 C.2 1 noname -0.0369 41 H1 7.1595 -4.6132 4.8379 H 1 noname 0.0637 42 H2 7.9504 -5.5001 -2.7287 H 1 noname 0.0630 43 H3 3.5576 -4.1481 1.6021 H 1 noname 0.0629 44 H4 4.9066 -4.0701 5.5770 H 1 noname 0.0623 45 H5 10.1163 -4.1740 -2.0096 H 1 noname 0.0630 46 H6 5.6285 -4.9461 -2.7686 H 1 noname 0.0650 47 H7 3.1195 -3.8390 3.9541 H 1 noname 0.0622 48 H8 12.4682 -4.6750 -2.0126 H 1 noname 0.0623 49 H9 3.2365 -5.2260 -2.3627 H 1 noname 0.0585 50 H10 3.7365 -3.5271 -2.5596 H 1 noname 0.0585 51 H11 13.3411 -6.4629 -0.6486 H 1 noname 0.0631 52 H12 1.4905 -4.4660 -0.7316 H 1 noname 0.0456 53 H13 1.2455 -3.8550 -2.3876 H 1 noname 0.0456 54 H14 11.4082 -9.5748 2.3592 H 1 noname 0.0702 55 H15 2.7654 -1.9990 -1.0216 H 1 noname 0.1282 56 H16 6.7552 -9.6807 2.0773 H 1 noname 0.0459 57 H17 7.1452 -7.9967 1.7123 H 1 noname 0.0459 58 H18 10.0281 -10.5107 3.5123 H 1 noname 0.0459 59 H19 8.4351 -11.1377 3.0963 H 1 noname 0.0459 60 H20 5.7641 -8.1977 3.7623 H 1 noname 0.0580 61 H21 7.3551 -7.4837 4.1063 H 1 noname 0.0580 62 H22 9.0701 -9.0207 5.1992 H 1 noname 0.0580 63 H23 8.5481 -10.6926 5.4962 H 1 noname 0.0580 64 H24 1.7723 0.1199 -0.7575 H 1 noname 0.0856 65 H25 -0.5125 -3.3858 -0.3565 H 1 noname 0.0640 66 H26 -2.3924 -2.0438 0.3624 H 1 noname 0.0639 67 H27 -2.1426 0.3750 0.5054 H 1 noname 0.0839 @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 17 47 1 31 18 22 1 32 19 23 1 33 19 24 2 34 20 24 1 35 20 48 1 36 21 25 1 37 21 49 1 38 21 50 1 39 22 26 1 40 22 27 2 41 23 28 2 42 23 27 1 43 24 51 1 44 25 29 1 45 25 52 1 46 25 53 1 47 26 30 1 48 26 31 1 49 27 54 1 50 29 32 1 51 29 55 1 52 30 33 1 53 30 56 1 54 30 57 1 55 31 34 1 56 31 58 1 57 31 59 1 58 32 35 2 59 32 36 1 60 33 37 1 61 33 60 1 62 33 61 1 63 34 37 1 64 34 62 1 65 34 63 1 66 35 38 1 67 35 64 1 68 36 39 2 69 36 65 1 70 38 40 2 71 39 40 1 72 39 66 1 73 40 67 1 @SUBSTRUCTURE 1 noname 1