@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4026 78 83 1 SMALL USER_CHARGES @ATOM 1 S1 2.2016 0.0000 1.4967 S.3 1 noname -0.0500 2 S2 2.6196 0.5570 3.4458 S.3 1 noname -0.0500 3 C1 0.5605 0.5320 1.3297 C.2 1 noname -0.0142 4 C2 3.2985 2.1361 3.2189 C.2 1 noname -0.0142 5 N1 -0.4915 -0.1328 1.8518 N.3 1 noname -0.0003 6 C3 0.1274 1.7031 0.6938 C.2 1 noname 0.0343 7 N2 4.5585 2.3352 2.7849 N.3 1 noname -0.0003 8 C4 2.6464 3.3612 3.4060 C.2 1 noname 0.0343 9 C5 -1.6076 0.5602 1.5709 C.2 1 noname -0.0614 10 C6 -0.4375 -1.3478 2.5919 C.3 1 noname -0.0532 11 C7 -1.2606 1.7082 0.8578 C.2 1 noname 0.0071 12 C8 0.9224 2.6872 0.0618 C.2 1 noname 0.1008 13 C9 4.7644 3.6613 2.6880 C.2 1 noname -0.0614 14 C10 5.4734 1.2892 2.4780 C.3 1 noname -0.0532 15 C11 3.5954 4.3263 3.0600 C.2 1 noname 0.0071 16 C12 1.3083 3.5693 3.8161 C.2 1 noname 0.1008 17 C13 -2.9457 0.2872 1.9039 C.2 1 noname -0.0265 18 C14 -2.2497 2.6313 0.4699 C.2 1 noname 0.0127 19 O1 0.3633 3.6783 -0.4600 O.2 1 noname -0.2738 20 N3 2.2774 2.5632 0.0168 N.3 1 noname -0.1376 21 C15 5.9024 4.3764 2.2720 C.2 1 noname -0.0265 22 C16 3.5253 5.7324 3.0081 C.2 1 noname 0.0127 23 O2 0.8862 4.7414 3.9431 O.2 1 noname -0.2738 24 N4 0.4862 2.5143 4.0711 N.3 1 noname -0.1376 25 C17 -3.9378 1.2073 1.5170 C.2 1 noname -0.0052 26 C18 -3.5978 2.3853 0.8199 C.2 1 noname 0.0166 27 C19 3.1724 3.4413 -0.5120 C.2 1 noname -0.0222 28 C20 5.8363 5.7815 2.2191 C.2 1 noname -0.0052 29 C21 4.6513 6.4625 2.5641 C.2 1 noname 0.0166 30 C22 -0.8258 2.5573 4.4262 C.2 1 noname -0.0222 31 O3 -4.6039 3.2454 0.4879 O.3 1 noname -0.1493 32 C23 3.0103 4.8454 -0.4870 C.2 1 noname -0.0361 33 C24 4.3583 2.9034 -1.0490 C.2 1 noname -0.0361 34 O4 4.6493 7.8246 2.4742 O.3 1 noname -0.1493 35 C25 -1.7399 3.5185 3.9392 C.2 1 noname -0.0361 36 C26 -1.3009 1.5334 5.2693 C.2 1 noname -0.0361 37 C27 -4.5099 4.5715 0.6270 C.2 1 noname 0.1563 38 C28 4.0052 5.6885 -1.0090 C.2 1 noname -0.0544 39 C29 5.3553 3.7465 -1.5699 C.2 1 noname -0.0544 40 C30 3.6342 8.5247 1.9562 C.2 1 noname 0.1563 41 C31 -3.0940 3.4705 4.3112 C.2 1 noname -0.0544 42 C32 -2.6561 1.4824 5.6413 C.2 1 noname -0.0544 43 O5 -3.6440 5.1116 1.3011 O.2 1 noname -0.2510 44 C33 -5.5191 5.3846 0.0171 C.3 1 noname 0.0224 45 C34 5.1782 5.1395 -1.5509 C.2 1 noname -0.0620 46 O6 2.7521 8.0158 1.2803 O.2 1 noname -0.2510 47 C35 3.6281 9.9448 2.1483 C.3 1 noname 0.0224 48 C36 -3.5521 2.4525 5.1633 C.2 1 noname -0.0620 49 H1 -1.0296 -2.1108 2.0839 H 1 noname 0.0436 50 H2 -0.8466 -1.1857 3.5900 H 1 noname 0.0436 51 H3 0.5864 -1.7098 2.6890 H 1 noname 0.0436 52 H4 5.0624 0.6672 1.6810 H 1 noname 0.0436 53 H5 5.6334 0.6722 3.3631 H 1 noname 0.0436 54 H6 6.4364 1.6783 2.1480 H 1 noname 0.0436 55 H7 -3.1918 -0.5557 2.4240 H 1 noname 0.0643 56 H8 -2.0037 3.4763 -0.0440 H 1 noname 0.0657 57 H9 2.6514 1.7503 0.3819 H 1 noname 0.1374 58 H10 6.7573 3.8914 2.0021 H 1 noname 0.0643 59 H11 2.6712 6.2235 3.2702 H 1 noname 0.0657 60 H12 0.8791 1.6333 4.0152 H 1 noname 0.1374 61 H13 -4.9129 1.0273 1.7600 H 1 noname 0.0651 62 H14 6.6523 6.3115 1.9091 H 1 noname 0.0651 63 H15 2.1762 5.2615 -0.0719 H 1 noname 0.0639 64 H16 4.5023 1.8934 -1.0589 H 1 noname 0.0639 65 H17 -1.4280 4.2475 3.2962 H 1 noname 0.0639 66 H18 -0.6610 0.8164 5.6133 H 1 noname 0.0639 67 H19 3.8801 6.7016 -0.9799 H 1 noname 0.0623 68 H20 6.2093 3.3465 -1.9589 H 1 noname 0.0623 69 H21 -3.7461 4.1686 3.9513 H 1 noname 0.0623 70 H22 -2.9891 0.7385 6.2554 H 1 noname 0.0623 71 H23 -5.3381 6.4387 0.2312 H 1 noname 0.0336 72 H24 -5.5031 5.2297 -1.0618 H 1 noname 0.0336 73 H25 -6.4962 5.1016 0.4082 H 1 noname 0.0336 74 H26 5.9032 5.7526 -1.9249 H 1 noname 0.0622 75 H27 2.7610 10.3898 1.6583 H 1 noname 0.0336 76 H28 3.5871 10.1628 3.2154 H 1 noname 0.0336 77 H29 4.5381 10.3709 1.7273 H 1 noname 0.0336 78 H30 -4.5372 2.4146 5.4294 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 9 17 1 17 9 11 2 18 10 49 1 19 10 50 1 20 10 51 1 21 11 18 1 22 12 19 2 23 12 20 1 24 13 21 1 25 13 15 2 26 14 52 1 27 14 53 1 28 14 54 1 29 15 22 1 30 16 23 2 31 16 24 1 32 17 25 2 33 17 55 1 34 18 26 2 35 18 56 1 36 20 27 1 37 20 57 1 38 21 28 2 39 21 58 1 40 22 29 2 41 22 59 1 42 24 30 1 43 24 60 1 44 25 26 1 45 25 61 1 46 26 31 1 47 27 32 2 48 27 33 1 49 28 29 1 50 28 62 1 51 29 34 1 52 30 35 2 53 30 36 1 54 31 37 1 55 32 38 1 56 32 63 1 57 33 39 2 58 33 64 1 59 34 40 1 60 35 41 1 61 35 65 1 62 36 42 2 63 36 66 1 64 37 43 2 65 37 44 1 66 38 45 2 67 38 67 1 68 39 45 1 69 39 68 1 70 40 46 2 71 40 47 1 72 41 48 2 73 41 69 1 74 42 48 1 75 42 70 1 76 44 71 1 77 44 72 1 78 44 73 1 79 45 74 1 80 47 75 1 81 47 76 1 82 47 77 1 83 48 78 1 @SUBSTRUCTURE 1 noname 1