@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444216 53 57 1 SMALL USER_CHARGES @ATOM 1 O1 41.3699 0.7793 -2.4260 O.2 1 noname -0.2691 2 C1 40.5858 1.3063 -3.2499 C.2 1 noname 0.0966 3 N1 39.2418 1.1354 -3.1449 N.3 1 noname -0.1365 4 C2 41.1288 2.0993 -4.2829 C.2 1 noname -0.0203 5 C3 38.5738 0.4074 -2.2109 C.2 1 noname -0.0259 6 N2 40.4928 2.7773 -5.2668 N.3 1 noname 0.0129 7 C4 42.4847 2.3303 -4.4768 C.2 1 noname 0.0407 8 C5 39.0527 -0.8024 -1.6649 C.2 1 noname -0.0229 9 C6 37.3058 0.8765 -1.8169 C.2 1 noname -0.0229 10 N3 41.3437 3.3914 -6.0307 N.2 1 noname -0.2985 11 C7 39.0938 2.8574 -5.4997 C.3 1 noname -0.0274 12 C8 42.5857 3.1493 -5.5877 C.2 1 noname 0.0293 13 C9 38.2857 -1.5163 -0.7279 C.2 1 noname -0.0128 14 C10 36.5368 0.1615 -0.8839 C.2 1 noname -0.0128 15 C11 43.8206 3.6614 -6.1797 C.3 1 noname 0.0408 16 C12 37.0177 -1.0483 -0.3418 C.2 1 noname 0.0057 17 O2 36.3117 -1.7742 0.5741 O.3 1 noname -0.1741 18 C13 35.0017 -2.1161 0.3971 C.2 1 noname 0.0827 19 N4 34.3657 -1.9991 -0.8027 N.2 1 noname -0.2381 20 C14 34.2777 -2.6321 1.4891 C.2 1 noname 0.0632 21 N5 33.1147 -2.3471 -0.9387 N.3 1 noname -0.0580 22 C15 32.9307 -3.0030 1.3291 C.2 1 noname 0.0353 23 C16 32.3627 -2.8410 0.0613 C.2 1 noname 0.0122 24 C17 32.3467 -2.2950 -2.0306 C.2 1 noname -0.0470 25 N6 31.1177 -3.1109 -0.3636 N.2 1 noname -0.1942 26 C18 31.0917 -2.7740 -1.6675 C.2 1 noname 0.0568 27 N7 30.0477 -2.8619 -2.5215 N.3 1 noname -0.1063 28 C19 28.8137 -3.3178 -2.2084 C.2 1 noname 0.1374 29 O3 28.5027 -3.7298 -1.0674 O.2 1 noname -0.2736 30 C20 27.7897 -3.3298 -3.2534 C.3 1 noname 0.0331 31 C21 26.5087 -2.5108 -3.0593 C.3 1 noname -0.0414 32 C22 27.5127 -2.1128 -4.1423 C.3 1 noname -0.0414 33 H1 38.6928 1.6134 -3.7808 H 1 noname 0.1375 34 H2 43.2556 1.9684 -3.9158 H 1 noname 0.0664 35 H3 39.9587 -1.1753 -1.9518 H 1 noname 0.0640 36 H4 36.9378 1.7455 -2.2068 H 1 noname 0.0640 37 H5 38.8967 3.4834 -6.3707 H 1 noname 0.0453 38 H6 38.6898 1.8625 -5.6877 H 1 noname 0.0453 39 H7 38.5978 3.2994 -4.6347 H 1 noname 0.0453 40 H8 38.6467 -2.3862 -0.3359 H 1 noname 0.0650 41 H9 35.6238 0.5186 -0.6018 H 1 noname 0.0650 42 H10 43.5836 4.2794 -7.0456 H 1 noname 0.0296 43 H11 44.3575 4.2634 -5.4456 H 1 noname 0.0296 44 H12 44.4495 2.8274 -6.4946 H 1 noname 0.0296 45 H13 34.7297 -2.7361 2.3971 H 1 noname 0.0669 46 H14 32.3867 -3.3759 2.1082 H 1 noname 0.0661 47 H15 32.6286 -1.9650 -2.9535 H 1 noname 0.0848 48 H16 30.1917 -2.5689 -3.4344 H 1 noname 0.1386 49 H17 27.7006 -4.3427 -3.6463 H 1 noname 0.0397 50 H18 26.3807 -1.8788 -2.1803 H 1 noname 0.0274 51 H19 25.5447 -2.9357 -3.3402 H 1 noname 0.0274 52 H20 27.2606 -2.2548 -5.1932 H 1 noname 0.0274 53 H21 28.0906 -1.1948 -4.0303 H 1 noname 0.0274 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 33 1 6 4 6 1 7 4 7 2 8 5 8 2 9 5 9 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 34 1 14 8 13 1 15 8 35 1 16 9 14 2 17 9 36 1 18 10 12 2 19 11 37 1 20 11 38 1 21 11 39 1 22 12 15 1 23 13 16 2 24 13 40 1 25 14 16 1 26 14 41 1 27 15 42 1 28 15 43 1 29 15 44 1 30 16 17 1 31 17 18 1 32 18 19 2 33 18 20 1 34 19 21 1 35 20 22 2 36 20 45 1 37 21 23 1 38 21 24 1 39 22 23 1 40 22 46 1 41 23 25 2 42 24 26 2 43 24 47 1 44 25 26 1 45 26 27 1 46 27 28 1 47 27 48 1 48 28 29 2 49 28 30 1 50 30 31 1 51 30 32 1 52 30 49 1 53 31 32 1 54 31 50 1 55 31 51 1 56 32 52 1 57 32 53 1 @SUBSTRUCTURE 1 noname 1