@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439935 70 75 1 SMALL USER_CHARGES @ATOM 1 S1 8.1848 -5.9561 0.6211 S.3 1 noname -0.2059 2 C1 6.4648 -5.7361 0.6811 C.2 1 noname 0.0406 3 C2 8.3318 -4.2681 0.2711 C.2 1 noname 0.0152 4 C3 5.5478 -6.7680 0.9802 C.2 1 noname -0.0021 5 C4 6.0298 -4.4311 0.3942 C.2 1 noname 0.0286 6 C5 7.1168 -3.5781 0.1772 C.2 1 noname 0.0036 7 C6 9.5577 -3.6051 0.1002 C.2 1 noname -0.0247 8 C7 5.9868 -8.0729 1.3202 C.2 1 noname 0.0090 9 C8 4.1698 -6.4589 0.9472 C.2 1 noname -0.0198 10 C9 4.6508 -4.1271 0.3702 C.2 1 noname 0.0295 11 C10 7.1207 -2.1921 -0.0886 C.2 1 noname -0.0413 12 C11 9.5606 -2.2241 -0.1626 C.2 1 noname -0.0572 13 C12 6.9157 -8.2879 2.3682 C.2 1 noname 0.0535 14 C13 5.4817 -9.1948 0.6243 C.2 1 noname -0.0202 15 C14 3.7288 -5.1589 0.6453 C.2 1 noname -0.0074 16 O1 4.2487 -2.8620 0.0533 O.3 1 noname -0.2634 17 C15 8.3456 -1.5191 -0.2546 C.2 1 noname -0.0564 18 O2 7.3856 -7.2208 3.0983 O.3 1 noname -0.1934 19 C16 7.3526 -9.5938 2.6933 C.2 1 noname 0.0217 20 C17 5.9087 -10.4928 0.9463 C.2 1 noname -0.0510 21 C18 2.9748 -2.3220 0.4274 C.3 1 noname 0.1268 22 C19 8.3195 -7.3348 4.1023 C.2 1 noname -0.0514 23 C20 8.2915 -9.7397 3.7413 C.2 1 noname 0.0918 24 C21 6.8436 -10.6927 1.9734 C.2 1 noname -0.0101 25 C22 2.8847 -0.9180 0.0154 C.2 1 noname 0.0546 26 N1 8.7424 -6.1738 4.7033 N.3 1 noname -0.1049 27 C23 8.7775 -8.6177 4.4374 C.2 1 noname 0.0683 28 O3 8.7215 -10.8676 4.0723 O.2 1 noname -0.2932 29 O4 1.8977 -0.2380 0.3744 O.2 1 noname -0.2867 30 N2 3.8526 -0.3780 -0.7564 N.3 1 noname -0.0613 31 C24 8.2294 -4.9008 4.2844 C.3 1 noname 0.0286 32 C25 9.7164 -6.0917 5.7533 C.3 1 noname 0.0286 33 C26 3.8656 0.9749 -1.1983 C.3 1 noname 0.1235 34 C27 9.3953 -4.0187 3.8125 C.3 1 noname 0.0599 35 C28 10.8833 -5.2047 5.2894 C.3 1 noname 0.0599 36 C29 4.8695 1.1090 -2.2223 C.2 1 noname 0.1493 37 C30 4.1715 1.9299 -0.0293 C.3 1 noname 0.0686 38 O5 10.3793 -3.9466 4.8425 O.3 1 noname -0.3786 39 O6 4.5394 1.4680 -3.3442 O.2 1 noname -0.2472 40 O7 6.1344 0.7950 -1.9392 O.3 1 noname -0.2039 41 O8 4.1974 3.2769 -0.4852 O.3 1 noname -0.3940 42 C31 7.1213 0.8531 -2.9701 C.3 1 noname 0.0454 43 H1 10.4356 -4.1200 0.1733 H 1 noname 0.0637 44 H2 3.4758 -7.1788 1.1532 H 1 noname 0.0630 45 H3 6.2537 -1.6621 -0.1546 H 1 noname 0.0629 46 H4 10.4456 -1.7310 -0.2846 H 1 noname 0.0623 47 H5 4.8047 -9.0728 -0.1305 H 1 noname 0.0630 48 H6 2.7277 -4.9678 0.6283 H 1 noname 0.0650 49 H7 8.3535 -0.5160 -0.4385 H 1 noname 0.0622 50 H8 5.5406 -11.2927 0.4304 H 1 noname 0.0623 51 H9 2.8627 -2.3770 1.5114 H 1 noname 0.0670 52 H10 2.1667 -2.8759 -0.0505 H 1 noname 0.0670 53 H11 7.1485 -11.6426 2.1954 H 1 noname 0.0631 54 H12 9.4614 -8.7606 5.1764 H 1 noname 0.0702 55 H13 4.5746 -0.9589 -1.0444 H 1 noname 0.1320 56 H14 7.7433 -4.4167 5.1324 H 1 noname 0.0459 57 H15 7.5034 -4.9707 3.4735 H 1 noname 0.0459 58 H16 10.1233 -7.0537 6.0564 H 1 noname 0.0459 59 H17 9.2533 -5.6317 6.6274 H 1 noname 0.0459 60 H18 2.8906 1.2310 -1.6202 H 1 noname 0.0602 61 H19 9.0283 -3.0177 3.5845 H 1 noname 0.0580 62 H20 9.8392 -4.4507 2.9156 H 1 noname 0.0580 63 H21 11.4122 -5.6976 4.4735 H 1 noname 0.0580 64 H22 11.5732 -5.0446 6.1185 H 1 noname 0.0580 65 H23 5.1374 1.6810 0.4116 H 1 noname 0.0585 66 H24 3.3995 1.8370 0.7346 H 1 noname 0.0585 67 H25 4.3774 3.9379 0.2157 H 1 noname 0.2101 68 H26 8.0893 0.5732 -2.5581 H 1 noname 0.0536 69 H27 6.8623 0.1592 -3.7721 H 1 noname 0.0536 70 H28 7.1843 1.8651 -3.3721 H 1 noname 0.0536 @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 43 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 44 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 45 1 22 12 17 1 23 12 46 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 47 1 28 15 48 1 29 16 21 1 30 17 49 1 31 18 22 1 32 19 23 1 33 19 24 2 34 20 24 1 35 20 50 1 36 21 25 1 37 21 51 1 38 21 52 1 39 22 26 1 40 22 27 2 41 23 28 2 42 23 27 1 43 24 53 1 44 25 29 2 45 25 30 1 46 26 31 1 47 26 32 1 48 27 54 1 49 30 33 1 50 30 55 1 51 31 34 1 52 31 56 1 53 31 57 1 54 32 35 1 55 32 58 1 56 32 59 1 57 33 36 1 58 33 37 1 59 33 60 1 60 34 38 1 61 34 61 1 62 34 62 1 63 35 38 1 64 35 63 1 65 35 64 1 66 36 39 2 67 36 40 1 68 37 41 1 69 37 65 1 70 37 66 1 71 40 42 1 72 41 67 1 73 42 68 1 74 42 69 1 75 42 70 1 @SUBSTRUCTURE 1 noname 1