@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446445 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3561 0.1780 -1.9601 O.2 1 noname -0.2497 2 C1 0.3278 0.3811 -0.9320 C.2 1 noname 0.1365 3 N1 -0.1632 0.4001 0.3310 N.3 1 noname -0.0807 4 N2 1.6648 0.6061 -0.9250 N.3 1 noname -0.1018 5 C2 0.8807 0.6401 1.1410 C.2 1 noname 0.0768 6 C3 -1.5253 0.1981 0.7180 C.3 1 noname 0.0250 7 C4 2.0167 0.7741 0.3580 C.2 1 noname 0.0396 8 C5 2.5367 0.6391 -2.0489 C.3 1 noname 0.0008 9 N3 0.9376 0.7522 2.4861 N.2 1 noname -0.1931 10 C6 -1.7273 -1.0207 1.6391 C.3 1 noname -0.0365 11 C7 -2.1234 1.3832 1.4901 C.3 1 noname -0.0365 12 C8 3.2357 1.0442 0.9911 C.2 1 noname 0.0442 13 C9 2.1236 1.0042 3.1022 C.2 1 noname 0.0919 14 C10 -2.7744 -0.6067 2.6852 C.3 1 noname -0.0517 15 C11 -3.3015 0.7592 2.2361 C.3 1 noname -0.0517 16 N4 3.2467 1.1512 2.3461 N.2 1 noname -0.2204 17 N5 2.2226 1.1313 4.4472 N.3 1 noname 0.0370 18 C12 1.1805 1.0303 5.3103 C.2 1 noname -0.0127 19 C13 0.9614 2.0604 6.2484 C.2 1 noname 0.0119 20 C14 0.3174 -0.0846 5.2973 C.2 1 noname -0.0351 21 O2 1.7834 3.1415 6.3094 O.3 1 noname -0.2719 22 C15 -0.1305 1.9874 7.1324 C.2 1 noname -0.0017 23 C16 -0.7745 -0.1485 6.1764 C.2 1 noname -0.0410 24 C17 1.6154 4.1685 5.3295 C.3 1 noname 0.0424 25 C18 -1.0196 0.8994 7.0855 C.2 1 noname -0.0115 26 O3 -2.0947 0.9235 7.9276 O.3 1 noname -0.2746 27 C19 -3.3247 0.2525 7.6246 C.3 1 noname 0.0667 28 C20 -3.9908 0.8456 6.3686 C.3 1 noname -0.0133 29 C21 -4.2728 0.4266 8.8207 C.3 1 noname -0.0133 30 C22 -5.3609 0.1956 6.1367 C.3 1 noname 0.0004 31 C23 -5.6379 -0.2063 8.5117 C.3 1 noname 0.0004 32 N6 -6.2299 0.4146 7.3097 N.3 1 noname -0.3061 33 C24 -7.5620 -0.1622 7.0568 C.3 1 noname -0.0133 34 H1 -2.1444 0.0432 -0.1699 H 1 noname 0.0477 35 H2 3.2957 -0.1378 -1.9459 H 1 noname 0.0404 36 H3 3.0257 1.6132 -2.1059 H 1 noname 0.0404 37 H4 1.9837 0.4692 -2.9739 H 1 noname 0.0404 38 H5 -2.0874 -1.8687 1.0561 H 1 noname 0.0283 39 H6 -0.8003 -1.2957 2.1441 H 1 noname 0.0283 40 H7 -1.4104 1.7833 2.2121 H 1 noname 0.0283 41 H8 -2.4554 2.1713 0.8131 H 1 noname 0.0283 42 H9 4.0937 1.1583 0.4501 H 1 noname 0.0858 43 H10 -3.5835 -1.3346 2.7412 H 1 noname 0.0267 44 H11 -2.2945 -0.5096 3.6593 H 1 noname 0.0267 45 H12 -4.1405 0.6242 1.5512 H 1 noname 0.0267 46 H13 -3.6035 1.3703 3.0872 H 1 noname 0.0267 47 H14 3.0866 1.3784 4.8113 H 1 noname 0.1374 48 H15 0.4714 -0.8455 4.6344 H 1 noname 0.0641 49 H16 -0.2926 2.7445 7.7975 H 1 noname 0.0678 50 H17 -1.3966 -0.9555 6.1385 H 1 noname 0.0650 51 H18 2.3393 4.9596 5.5215 H 1 noname 0.0535 52 H19 1.7813 3.7755 4.3255 H 1 noname 0.0535 53 H20 0.6093 4.5875 5.3915 H 1 noname 0.0535 54 H21 -3.1518 -0.8154 7.4817 H 1 noname 0.0609 55 H22 -3.3638 0.6676 5.4957 H 1 noname 0.0306 56 H23 -4.1188 1.9206 6.4997 H 1 noname 0.0306 57 H24 -3.8409 -0.0563 9.6967 H 1 noname 0.0306 58 H25 -4.4059 1.4896 9.0287 H 1 noname 0.0306 59 H26 -5.2279 -0.8733 5.9567 H 1 noname 0.0431 60 H27 -5.8150 0.6497 5.2547 H 1 noname 0.0431 61 H28 -6.2960 -0.0443 9.3667 H 1 noname 0.0431 62 H29 -5.5119 -1.2793 8.3597 H 1 noname 0.0431 63 H30 -8.2110 0.0248 7.9128 H 1 noname 0.0394 64 H31 -8.0041 0.3057 6.1758 H 1 noname 0.0394 65 H32 -7.4880 -1.2382 6.8918 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 6 34 1 13 7 12 1 14 8 35 1 15 8 36 1 16 8 37 1 17 9 13 2 18 10 14 1 19 10 38 1 20 10 39 1 21 11 15 1 22 11 40 1 23 11 41 1 24 12 16 2 25 12 42 1 26 13 17 1 27 13 16 1 28 14 15 1 29 14 43 1 30 14 44 1 31 15 45 1 32 15 46 1 33 17 18 1 34 17 47 1 35 18 19 2 36 18 20 1 37 19 21 1 38 19 22 1 39 20 23 2 40 20 48 1 41 21 24 1 42 22 25 2 43 22 49 1 44 23 25 1 45 23 50 1 46 24 51 1 47 24 52 1 48 24 53 1 49 25 26 1 50 26 27 1 51 27 28 1 52 27 29 1 53 27 54 1 54 28 30 1 55 28 55 1 56 28 56 1 57 29 31 1 58 29 57 1 59 29 58 1 60 30 32 1 61 30 59 1 62 30 60 1 63 31 32 1 64 31 61 1 65 31 62 1 66 32 33 1 67 33 63 1 68 33 64 1 69 33 65 1 @SUBSTRUCTURE 1 noname 1