@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3191 61 63 1 SMALL USER_CHARGES @ATOM 1 O1 10.9501 -1.1349 4.6326 O.2 1 noname -0.2574 2 C1 10.1501 -2.0378 4.8366 C.2 1 noname 0.0943 3 O2 9.5990 -2.1778 6.0427 O.3 1 noname -0.2059 4 C2 9.7451 -2.8778 3.8167 C.2 1 noname 0.0281 5 C3 9.7940 -1.1957 7.0597 C.3 1 noname 0.0726 6 C4 9.1710 -4.1297 4.1138 C.2 1 noname 0.0192 7 C5 9.8590 -2.4957 2.4638 C.2 1 noname 0.0192 8 C6 8.8789 -1.5157 8.2588 C.3 1 noname 0.0371 9 C7 8.6920 -4.9677 3.0928 C.2 1 noname 0.0604 10 C8 9.3860 -3.3317 1.4368 C.2 1 noname 0.0604 11 N1 9.3769 -0.7886 9.4538 N.3 1 noname -0.3037 12 C9 7.3919 -1.2076 7.9358 C.3 1 noname -0.0099 13 O3 8.1419 -6.1526 3.4459 O.3 1 noname -0.2755 14 C10 8.7799 -4.5726 1.7389 C.2 1 noname 0.0529 15 O4 9.5049 -2.9106 0.1569 O.3 1 noname -0.2755 16 C11 9.1429 0.6683 9.4189 C.3 1 noname -0.0132 17 C12 8.8528 -1.3566 10.7099 C.3 1 noname -0.0132 18 C13 6.8219 -2.0816 6.8878 C.2 1 noname -0.0661 19 C14 8.2869 -5.3736 0.7200 C.2 1 noname 0.1031 20 C15 6.4388 -1.5495 5.6389 C.2 1 noname -0.0476 21 C16 6.6638 -3.4625 7.1209 C.2 1 noname -0.0476 22 O5 9.0098 -5.6365 -0.2309 O.2 1 noname -0.2873 23 C17 7.0098 -5.9146 0.7350 C.2 1 noname 0.0562 24 C18 5.9198 -2.3865 4.6359 C.2 1 noname -0.0312 25 C19 6.1427 -4.3005 6.1199 C.2 1 noname -0.0312 26 C20 6.8778 -7.3185 0.8331 C.2 1 noname 0.0517 27 C21 5.8398 -5.1065 0.6811 C.2 1 noname 0.0411 28 C22 5.7727 -3.7634 4.8750 C.2 1 noname -0.0019 29 O6 7.9697 -8.1164 0.8921 O.3 1 noname -0.2772 30 C23 5.6067 -7.9144 0.8951 C.2 1 noname 0.0017 31 C24 5.8837 -3.7345 0.5511 C.2 1 noname 0.0947 32 C25 4.5727 -5.7235 0.7542 C.2 1 noname -0.0086 33 O7 5.2907 -4.5644 3.9000 O.3 1 noname -0.2861 34 C26 4.4547 -7.1164 0.8602 C.2 1 noname -0.0188 35 O8 6.6187 -3.1954 -0.2607 O.2 1 noname -0.2580 36 O9 5.0767 -2.9564 1.2502 O.3 1 noname -0.2180 37 H1 9.5560 -0.2047 6.6688 H 1 noname 0.0589 38 H2 10.8369 -1.2157 7.3787 H 1 noname 0.0589 39 H3 9.0840 -4.4327 5.0848 H 1 noname 0.0658 40 H4 10.2750 -1.5957 2.2218 H 1 noname 0.0658 41 H5 8.9839 -2.5826 8.4618 H 1 noname 0.0494 42 H6 6.7949 -1.3316 8.8388 H 1 noname 0.0333 43 H7 7.3168 -0.1636 7.6278 H 1 noname 0.0333 44 H8 8.1489 -6.3366 4.4089 H 1 noname 0.2182 45 H9 9.9219 -2.0306 0.0489 H 1 noname 0.2182 46 H10 9.6608 1.1364 10.2569 H 1 noname 0.0394 47 H11 9.5308 1.0924 8.4939 H 1 noname 0.0394 48 H12 8.0778 0.8884 9.4969 H 1 noname 0.0394 49 H13 9.3528 -0.8875 11.5579 H 1 noname 0.0394 50 H14 7.7798 -1.1865 10.7949 H 1 noname 0.0394 51 H15 9.0488 -2.4295 10.7429 H 1 noname 0.0394 52 H16 6.5488 -0.5525 5.4519 H 1 noname 0.0626 53 H17 6.9338 -3.8614 8.0209 H 1 noname 0.0626 54 H18 5.6548 -1.9954 3.7320 H 1 noname 0.0650 55 H19 6.0377 -5.2994 6.2979 H 1 noname 0.0650 56 H20 7.7757 -9.0734 0.9601 H 1 noname 0.2182 57 H21 5.5197 -8.9284 0.9712 H 1 noname 0.0650 58 H22 3.7237 -5.1554 0.7242 H 1 noname 0.0631 59 H23 5.2517 -5.5163 4.1311 H 1 noname 0.2181 60 H24 3.5317 -7.5493 0.9092 H 1 noname 0.0623 61 H25 5.1847 -2.0034 1.0522 H 1 noname 0.2216 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 37 1 9 5 38 1 10 6 9 1 11 6 39 1 12 7 10 2 13 7 40 1 14 8 11 1 15 8 12 1 16 8 41 1 17 9 13 1 18 9 14 2 19 10 15 1 20 10 14 1 21 11 16 1 22 11 17 1 23 12 18 1 24 12 42 1 25 12 43 1 26 13 44 1 27 14 19 1 28 15 45 1 29 16 46 1 30 16 47 1 31 16 48 1 32 17 49 1 33 17 50 1 34 17 51 1 35 18 20 2 36 18 21 1 37 19 22 2 38 19 23 1 39 20 24 1 40 20 52 1 41 21 25 2 42 21 53 1 43 23 26 2 44 23 27 1 45 24 28 2 46 24 54 1 47 25 28 1 48 25 55 1 49 26 29 1 50 26 30 1 51 27 31 1 52 27 32 2 53 28 33 1 54 29 56 1 55 30 34 2 56 30 57 1 57 31 35 2 58 31 36 1 59 32 34 1 60 32 58 1 61 33 59 1 62 34 60 1 63 36 61 1 @SUBSTRUCTURE 1 noname 1