@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4028 72 77 1 SMALL USER_CHARGES @ATOM 1 S1 2.2170 0.0000 1.3298 S.3 1 noname -0.0499 2 S2 2.7339 0.3460 3.3037 S.3 1 noname -0.0499 3 C1 0.5900 0.5950 1.3008 C.2 1 noname -0.0132 4 C2 3.5278 1.8860 3.2438 C.2 1 noname -0.0132 5 N1 -0.4709 -0.1348 1.7029 N.3 1 noname -0.0002 6 C3 0.1769 1.8750 0.9069 C.2 1 noname 0.0392 7 N2 4.7017 2.0870 2.6119 N.3 1 noname -0.0002 8 C4 3.0598 3.0850 3.7948 C.2 1 noname 0.0392 9 C5 -1.5709 0.6281 1.5899 C.2 1 noname -0.0590 10 C6 -0.4390 -1.4777 2.1749 C.3 1 noname -0.0532 11 C7 -1.2070 1.8831 1.1070 C.2 1 noname 0.0056 12 C8 0.9838 2.9300 0.4220 C.2 1 noname 0.1023 13 C9 5.0317 3.3850 2.7430 C.2 1 noname -0.0590 14 C10 5.4346 1.0721 1.9340 C.3 1 noname -0.0532 15 C11 4.0307 4.0340 3.4649 C.2 1 noname 0.0056 16 C12 1.8548 3.2931 4.5078 C.2 1 noname 0.1023 17 C13 -2.9089 0.3272 1.8920 C.2 1 noname -0.0308 18 C14 -2.1800 2.8801 0.9140 C.2 1 noname 0.0024 19 O1 0.4418 4.0160 0.1131 O.2 1 noname -0.2736 20 N3 2.3248 2.7641 0.2651 N.3 1 noname -0.1375 21 C15 6.1496 4.0900 2.2671 C.2 1 noname -0.0308 22 C16 4.1196 5.4151 3.7269 C.2 1 noname 0.0024 23 O2 1.5648 4.4541 4.8759 O.2 1 noname -0.2736 24 N4 1.0108 2.2572 4.7679 N.3 1 noname -0.1375 25 C17 -3.8839 1.3233 1.7011 C.2 1 noname -0.0159 26 C18 -3.5380 2.6092 1.2121 C.2 1 noname -0.0010 27 C19 3.2246 3.6771 -0.1918 C.2 1 noname -0.0222 28 C20 6.2395 5.4700 2.5271 C.2 1 noname -0.0159 29 C21 5.2325 6.1521 3.2540 C.2 1 noname -0.0010 30 C22 -0.1861 2.2933 5.4169 C.2 1 noname -0.0222 31 C23 -4.5520 3.6772 1.0072 C.3 1 noname 0.4161 32 C24 3.1346 5.0651 0.0552 C.2 1 noname -0.0361 33 C25 4.3405 3.1822 -0.8947 C.2 1 noname -0.0361 34 C26 5.3714 7.6131 3.4891 C.3 1 noname 0.4161 35 C27 -1.1211 1.2974 5.0760 C.2 1 noname -0.0361 36 C28 -0.5271 3.2263 6.4230 C.2 1 noname -0.0361 37 F1 -5.8370 3.3022 1.3252 F 1 noname -0.1661 38 F2 -4.2511 4.7702 1.7852 F 1 noname -0.1661 39 F3 -4.5661 4.0703 -0.3096 F 1 noname -0.1661 40 C29 4.1285 5.9401 -0.4156 C.2 1 noname -0.0544 41 C30 5.3374 4.0552 -1.3636 C.2 1 noname -0.0544 42 F4 4.3434 8.1682 4.2162 F 1 noname -0.1661 43 F5 6.5323 7.8742 4.1762 F 1 noname -0.1661 44 F6 5.4174 8.2792 2.2872 F 1 noname -0.1661 45 C31 -2.3821 1.2484 5.6940 C.2 1 noname -0.0544 46 C32 -1.7862 3.1793 7.0450 C.2 1 noname -0.0544 47 C33 5.2294 5.4352 -1.1265 C.2 1 noname -0.0620 48 C34 -2.7162 2.1934 6.6781 C.2 1 noname -0.0620 49 H1 -1.0570 -2.1036 1.5300 H 1 noname 0.0436 50 H2 -0.8300 -1.5186 3.1919 H 1 noname 0.0436 51 H3 0.5768 -1.8746 2.1760 H 1 noname 0.0436 52 H4 4.8346 0.6692 1.1191 H 1 noname 0.0436 53 H5 5.6755 0.2692 2.6310 H 1 noname 0.0436 54 H6 6.3645 1.4592 1.5171 H 1 noname 0.0436 55 H7 -3.1680 -0.5916 2.2490 H 1 noname 0.0642 56 H8 -1.9150 3.8011 0.5641 H 1 noname 0.0636 57 H9 2.6787 1.8872 0.4661 H 1 noname 0.1374 58 H10 6.8785 3.6201 1.7321 H 1 noname 0.0642 59 H11 3.3816 5.8851 4.2510 H 1 noname 0.0636 60 H12 1.2707 1.3933 4.4180 H 1 noname 0.1374 61 H13 -4.8560 1.1053 1.9231 H 1 noname 0.0629 62 H14 7.0464 5.9871 2.1772 H 1 noname 0.0629 63 H15 2.3546 5.4452 0.5912 H 1 noname 0.0639 64 H16 4.4335 2.1803 -1.0646 H 1 noname 0.0639 65 H17 -0.8862 0.6004 4.3691 H 1 noname 0.0639 66 H18 0.1397 3.9393 6.7160 H 1 noname 0.0639 67 H19 4.0554 6.9412 -0.2316 H 1 noname 0.0623 68 H20 6.1413 3.6863 -1.8715 H 1 noname 0.0623 69 H21 -3.0532 0.5265 5.4291 H 1 noname 0.0623 70 H22 -2.0242 3.8604 7.7671 H 1 noname 0.0623 71 H23 5.9543 6.0703 -1.4635 H 1 noname 0.0622 72 H24 -3.6302 2.1595 7.1301 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 31 38 1 56 31 39 1 57 32 40 1 58 32 63 1 59 33 41 2 60 33 64 1 61 34 42 1 62 34 43 1 63 34 44 1 64 35 45 1 65 35 65 1 66 36 46 2 67 36 66 1 68 40 47 2 69 40 67 1 70 41 47 1 71 41 68 1 72 45 48 2 73 45 69 1 74 46 48 1 75 46 70 1 76 47 71 1 77 48 72 1 @SUBSTRUCTURE 1 noname 1