@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3190 67 70 1 SMALL USER_CHARGES @ATOM 1 O1 9.3215 -2.1724 -5.1323 O.2 1 noname -0.2574 2 C1 9.4855 -1.7284 -4.0034 C.2 1 noname 0.0943 3 O2 9.8404 -0.4544 -3.8533 O.3 1 noname -0.2059 4 C2 9.2305 -2.4954 -2.8774 C.2 1 noname 0.0281 5 C3 9.4434 0.5265 -4.8122 C.3 1 noname 0.0729 6 C4 9.3614 -1.9363 -1.5883 C.2 1 noname 0.0192 7 C5 8.7964 -3.8343 -2.9803 C.2 1 noname 0.0192 8 C6 9.4563 1.9045 -4.1202 C.3 1 noname 0.0424 9 C7 9.0564 -2.6813 -0.4373 C.2 1 noname 0.0604 10 C8 8.4864 -4.5852 -1.8323 C.2 1 noname 0.0604 11 N1 8.7713 1.8295 -2.8712 N.3 1 noname -0.0740 12 C9 10.9192 2.3305 -3.8691 C.3 1 noname -0.0097 13 O3 9.1863 -2.0822 0.7696 O.3 1 noname -0.2755 14 C10 8.6013 -4.0142 -0.5443 C.2 1 noname 0.0529 15 O4 8.0734 -5.8632 -1.9932 O.3 1 noname -0.2755 16 C11 7.4493 1.5606 -2.7422 C.2 1 noname 0.0122 17 C12 11.0272 3.6585 -3.2311 C.2 1 noname -0.0661 18 C13 8.2633 -4.7281 0.5966 C.2 1 noname 0.1031 19 O5 6.7563 1.4717 -3.7821 O.2 1 noname -0.2960 20 C14 6.8603 1.3476 -1.4722 C.2 1 noname -0.0117 21 C15 10.6072 4.8145 -3.9221 C.2 1 noname -0.0476 22 C16 11.5511 3.7916 -1.9291 C.2 1 noname -0.0476 23 O6 9.0522 -4.7581 1.5307 O.2 1 noname -0.2873 24 C17 7.0583 -5.4040 0.7397 C.2 1 noname 0.0562 25 C18 5.4553 1.2707 -1.3371 C.2 1 noname -0.0184 26 C19 7.6542 1.1777 -0.3132 C.2 1 noname -0.0184 27 C20 10.7071 6.0805 -3.3200 C.2 1 noname -0.0312 28 C21 11.6521 5.0576 -1.3251 C.2 1 noname -0.0312 29 C22 7.0882 -6.8030 0.9487 C.2 1 noname 0.0517 30 C23 5.8023 -4.7420 0.6637 C.2 1 noname 0.0411 31 C24 4.8612 1.0337 -0.0861 C.2 1 noname -0.0466 32 C25 7.0612 0.9397 0.9387 C.2 1 noname -0.0466 33 C26 11.2301 6.2036 -2.0220 C.2 1 noname -0.0019 34 O7 8.2642 -7.4689 1.0248 O.3 1 noname -0.2772 35 C27 5.8952 -7.5349 1.0657 C.2 1 noname 0.0017 36 C28 5.6992 -3.3780 0.5028 C.2 1 noname 0.0947 37 C29 4.6133 -5.4940 0.7718 C.2 1 noname -0.0086 38 C30 5.6642 0.8687 1.0528 C.2 1 noname -0.0449 39 O8 11.3250 7.4236 -1.4490 O.3 1 noname -0.2861 40 C31 4.6572 -6.8829 0.9708 C.2 1 noname -0.0188 41 O9 4.9932 -2.8940 -0.3680 O.2 1 noname -0.2580 42 O10 6.3571 -2.5530 1.2958 O.3 1 noname -0.2180 43 H1 8.4324 0.3176 -5.1672 H 1 noname 0.0589 44 H2 10.1233 0.5186 -5.6652 H 1 noname 0.0589 45 H3 9.6693 -0.9693 -1.4803 H 1 noname 0.0658 46 H4 8.6954 -4.2663 -3.8992 H 1 noname 0.0658 47 H5 8.9703 2.6345 -4.7721 H 1 noname 0.0497 48 H6 9.2943 1.9436 -2.0642 H 1 noname 0.1317 49 H7 11.3932 1.5716 -3.2431 H 1 noname 0.0333 50 H8 11.4502 2.3566 -4.8221 H 1 noname 0.0333 51 H9 9.5293 -1.1662 0.7406 H 1 noname 0.2182 52 H10 8.0163 -6.1631 -2.9252 H 1 noname 0.2182 53 H11 10.2281 4.7356 -4.8660 H 1 noname 0.0626 54 H12 11.8601 2.9656 -1.4151 H 1 noname 0.0626 55 H13 4.8512 1.3837 -2.1530 H 1 noname 0.0630 56 H14 8.6721 1.2177 -0.3711 H 1 noname 0.0630 57 H15 10.4021 6.9116 -3.8280 H 1 noname 0.0650 58 H16 12.0320 5.1426 -0.3821 H 1 noname 0.0650 59 H17 3.8452 0.9798 -0.0051 H 1 noname 0.0622 60 H18 7.6471 0.8178 1.7657 H 1 noname 0.0622 61 H19 8.1811 -8.4318 1.1868 H 1 noname 0.2182 62 H20 5.9252 -8.5439 1.2138 H 1 noname 0.0650 63 H21 3.7052 -5.0309 0.7138 H 1 noname 0.0631 64 H22 5.2332 0.6978 1.9628 H 1 noname 0.0622 65 H23 11.7010 7.4236 -0.5440 H 1 noname 0.2181 66 H24 3.7912 -7.4158 1.0488 H 1 noname 0.0623 67 H25 6.2531 -1.6100 1.0548 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 43 1 9 5 44 1 10 6 9 1 11 6 45 1 12 7 10 2 13 7 46 1 14 8 11 1 15 8 12 1 16 8 47 1 17 9 13 1 18 9 14 2 19 10 15 1 20 10 14 1 21 11 16 1 22 11 48 1 23 12 17 1 24 12 49 1 25 12 50 1 26 13 51 1 27 14 18 1 28 15 52 1 29 16 19 2 30 16 20 1 31 17 21 2 32 17 22 1 33 18 23 2 34 18 24 1 35 20 25 2 36 20 26 1 37 21 27 1 38 21 53 1 39 22 28 2 40 22 54 1 41 24 29 2 42 24 30 1 43 25 31 1 44 25 55 1 45 26 32 2 46 26 56 1 47 27 33 2 48 27 57 1 49 28 33 1 50 28 58 1 51 29 34 1 52 29 35 1 53 30 36 1 54 30 37 2 55 31 38 2 56 31 59 1 57 32 38 1 58 32 60 1 59 33 39 1 60 34 61 1 61 35 40 2 62 35 62 1 63 36 41 2 64 36 42 1 65 37 40 1 66 37 63 1 67 38 64 1 68 39 65 1 69 40 66 1 70 42 67 1 @SUBSTRUCTURE 1 noname 1