@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444275 64 67 1 SMALL USER_CHARGES @ATOM 1 S1 25.0420 -3.9022 7.6324 S 1 noname -0.1151 2 O1 26.3839 -4.4081 6.9435 O.2 1 noname -0.1974 3 O2 24.4620 -4.6101 8.9324 O.2 1 noname -0.1974 4 N1 25.2169 -2.2532 7.9535 N.3 1 noname 0.0109 5 C1 23.8000 -4.1141 6.4365 C.2 1 noname 0.0183 6 C2 26.0768 -1.4452 7.1636 C.3 1 noname 0.0401 7 C3 24.5569 -1.6382 9.0495 C.3 1 noname 0.0401 8 C4 22.9160 -3.0711 6.1106 C.2 1 noname 0.0207 9 C5 23.6659 -5.3560 5.7936 C.2 1 noname 0.0207 10 C6 27.1287 -0.8062 8.0836 C.3 1 noname 0.0609 11 C7 25.6148 -0.9982 9.9615 C.3 1 noname 0.0609 12 C8 21.9100 -3.2671 5.1487 C.2 1 noname -0.0112 13 C9 22.6579 -5.5510 4.8347 C.2 1 noname -0.0112 14 O3 26.4767 -0.1672 9.1826 O.3 1 noname -0.3785 15 C10 21.7650 -4.5140 4.4968 C.2 1 noname 0.0077 16 N2 20.8269 -4.8309 3.5559 N.3 1 noname -0.1330 17 C11 19.8370 -4.0649 3.0080 C.2 1 noname 0.0958 18 O4 19.7009 -2.8699 3.3540 O.2 1 noname -0.2732 19 C12 18.9519 -4.6158 2.0391 C.2 1 noname 0.0012 20 C13 17.9080 -3.8848 1.4202 C.2 1 noname 0.0798 21 C14 19.0709 -5.9637 1.6331 C.2 1 noname 0.0520 22 N3 17.1060 -4.4847 0.5063 N.2 1 noname -0.2374 23 N4 17.6739 -2.5788 1.7002 N.3 1 noname -0.0930 24 N5 18.2339 -6.5026 0.7172 N.2 1 noname -0.2605 25 C15 17.2489 -5.7776 0.1473 C.2 1 noname 0.0982 26 C16 16.6449 -1.7988 1.1053 C.3 1 noname 0.0129 27 N6 16.4359 -6.3575 -0.7555 N.3 1 noname -0.0691 28 C17 16.8949 -0.3249 1.4693 C.3 1 noname -0.0349 29 C18 15.2509 -2.2258 1.6073 C.3 1 noname -0.0349 30 C19 15.3749 -5.6625 -1.3904 C.3 1 noname -0.0086 31 C20 15.8079 0.5751 0.8614 C.3 1 noname -0.0255 32 C21 14.1600 -1.3268 1.0044 C.3 1 noname -0.0255 33 C22 14.4199 0.1461 1.3575 C.3 1 noname 0.0542 34 O5 13.4309 0.9601 0.7455 O.3 1 noname -0.3930 35 H1 26.5717 -2.0391 6.3947 H 1 noname 0.0469 36 H2 25.4918 -0.6592 6.6847 H 1 noname 0.0469 37 H3 23.8889 -0.8621 8.6765 H 1 noname 0.0469 38 H4 23.9749 -2.3651 9.6155 H 1 noname 0.0469 39 H5 23.0009 -2.1661 6.5726 H 1 noname 0.0639 40 H6 24.3019 -6.1189 6.0267 H 1 noname 0.0639 41 H7 27.8026 -1.5781 8.4576 H 1 noname 0.0580 42 H8 27.7046 -0.0692 7.5236 H 1 noname 0.0580 43 H9 26.2007 -1.7821 10.4445 H 1 noname 0.0580 44 H10 25.1228 -0.3982 10.7265 H 1 noname 0.0580 45 H11 21.2890 -2.4891 4.9398 H 1 noname 0.0639 46 H12 22.5769 -6.4619 4.3808 H 1 noname 0.0639 47 H13 20.8759 -5.7408 3.2289 H 1 noname 0.1374 48 H14 19.7938 -6.5646 2.0282 H 1 noname 0.0849 49 H15 18.2638 -2.1368 2.3302 H 1 noname 0.1299 50 H16 16.6878 -1.8988 0.0184 H 1 noname 0.0468 51 H17 16.5839 -7.2894 -0.9764 H 1 noname 0.1308 52 H18 16.8918 -0.2088 2.5543 H 1 noname 0.0283 53 H19 17.8667 -0.0168 1.0824 H 1 noname 0.0283 54 H20 15.2169 -2.1518 2.6953 H 1 noname 0.0283 55 H21 15.0499 -3.2567 1.3184 H 1 noname 0.0283 56 H22 14.8629 -6.3394 -2.0743 H 1 noname 0.0396 57 H23 14.6639 -5.3034 -0.6444 H 1 noname 0.0396 58 H24 15.7659 -4.8145 -1.9553 H 1 noname 0.0396 59 H25 15.9918 1.6090 1.1545 H 1 noname 0.0293 60 H26 15.8448 0.5031 -0.2263 H 1 noname 0.0293 61 H27 14.1539 -1.4457 -0.0794 H 1 noname 0.0293 62 H28 13.1889 -1.6267 1.3994 H 1 noname 0.0293 63 H29 14.3668 0.2741 2.4394 H 1 noname 0.0600 64 H30 12.5119 0.7582 1.0226 H 1 noname 0.2104 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 35 1 11 6 36 1 12 7 11 1 13 7 37 1 14 7 38 1 15 8 12 1 16 8 39 1 17 9 13 2 18 9 40 1 19 10 14 1 20 10 41 1 21 10 42 1 22 11 14 1 23 11 43 1 24 11 44 1 25 12 15 2 26 12 45 1 27 13 15 1 28 13 46 1 29 15 16 1 30 16 17 1 31 16 47 1 32 17 18 2 33 17 19 1 34 19 20 2 35 19 21 1 36 20 22 1 37 20 23 1 38 21 24 2 39 21 48 1 40 22 25 2 41 23 26 1 42 23 49 1 43 24 25 1 44 25 27 1 45 26 28 1 46 26 29 1 47 26 50 1 48 27 30 1 49 27 51 1 50 28 31 1 51 28 52 1 52 28 53 1 53 29 32 1 54 29 54 1 55 29 55 1 56 30 56 1 57 30 57 1 58 30 58 1 59 31 33 1 60 31 59 1 61 31 60 1 62 32 33 1 63 32 61 1 64 32 62 1 65 33 34 1 66 33 63 1 67 34 64 1 @SUBSTRUCTURE 1 noname 1