@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4020 78 83 1 SMALL USER_CHARGES @ATOM 1 S1 2.0256 -0.1760 1.5850 S.3 1 noname -0.0517 2 S2 2.2645 -0.0249 3.6349 S.3 1 noname -0.0517 3 C1 0.4356 0.4730 1.3461 C.2 1 noname -0.0187 4 C2 3.1214 1.4730 3.7950 C.2 1 noname -0.0187 5 N1 -0.6823 -0.2278 1.6121 N.3 1 noname -0.0026 6 C3 0.1096 1.7570 0.8851 C.2 1 noname 0.0497 7 N2 4.4403 1.5740 3.5541 N.3 1 noname -0.0026 8 C4 2.5884 2.7190 4.1560 C.2 1 noname 0.0497 9 C5 -1.7383 0.5461 1.3182 C.2 1 noname -0.0507 10 C6 -0.7433 -1.5557 2.1202 C.3 1 noname -0.0537 11 C7 -1.2943 1.7900 0.8592 C.2 1 noname 0.0306 12 C8 1.0375 2.7820 0.5662 C.2 1 noname 0.1047 13 C9 4.8062 2.8500 3.7621 C.2 1 noname -0.0507 14 C10 5.2622 0.4852 3.1452 C.3 1 noname -0.0537 15 C11 3.6852 3.5970 4.1441 C.2 1 noname 0.0306 16 C12 1.2204 2.9861 4.4231 C.2 1 noname 0.1047 17 C13 -3.1053 0.2432 1.4343 C.2 1 noname -0.0407 18 C14 -2.2393 2.7840 0.5073 C.2 1 noname 0.0350 19 O1 0.6324 3.8910 0.1543 O.2 1 noname -0.2732 20 N3 2.3773 2.5810 0.7083 N.3 1 noname -0.1373 21 C15 6.0751 3.4430 3.6302 C.2 1 noname -0.0407 22 C16 3.8182 4.9830 4.4021 C.2 1 noname 0.0350 23 O2 0.8543 4.1390 4.7381 O.2 1 noname -0.2732 24 N4 0.2844 2.0002 4.3341 N.3 1 noname -0.1373 25 C17 -4.0463 1.2212 1.0724 C.2 1 noname -0.0365 26 O3 -1.8524 4.0040 0.0414 O.3 1 noname -0.1452 27 C18 -3.6143 2.4781 0.6083 C.2 1 noname -0.0074 28 C19 3.3782 3.4761 0.4943 C.2 1 noname -0.0222 29 C20 6.2120 4.8150 3.8943 C.2 1 noname -0.0365 30 O4 2.7572 5.7371 4.8002 O.3 1 noname -0.1452 31 C21 5.0950 5.5750 4.2822 C.2 1 noname -0.0074 32 C22 -1.0605 2.1122 4.5071 C.2 1 noname -0.0222 33 C23 -2.2555 5.1579 0.5794 C.2 1 noname 0.1569 34 C24 4.6060 2.9672 0.0264 C.2 1 noname -0.0361 35 C25 3.2762 4.8561 0.7823 C.2 1 noname -0.0361 36 C26 2.3821 6.8641 4.1893 C.2 1 noname 0.1569 37 C27 -1.7355 1.0024 5.0512 C.2 1 noname -0.0361 38 C28 -1.8125 3.2372 4.1032 C.2 1 noname -0.0361 39 O5 -2.9615 5.2240 1.5754 O.2 1 noname -0.2509 40 C29 -1.7876 6.3709 -0.0194 C.3 1 noname 0.0224 41 C30 5.7049 3.8202 -0.1714 C.2 1 noname -0.0544 42 C31 4.3740 5.7091 0.5834 C.2 1 noname -0.0544 43 O6 2.9330 7.3031 3.1894 O.2 1 noname -0.2509 44 C32 1.2441 7.5571 4.7153 C.3 1 noname 0.0224 45 C33 -3.1325 1.0204 5.2102 C.2 1 noname -0.0544 46 C34 -3.2086 3.2583 4.2632 C.2 1 noname -0.0544 47 C35 5.5889 5.1922 0.1056 C.2 1 noname -0.0620 48 C36 -3.8686 2.1505 4.8183 C.2 1 noname -0.0620 49 H1 -1.2723 -2.1937 1.4103 H 1 noname 0.0436 50 H2 -1.2793 -1.5577 3.0702 H 1 noname 0.0436 51 H3 0.2535 -1.9666 2.2822 H 1 noname 0.0436 52 H4 4.9001 0.0912 2.1953 H 1 noname 0.0436 53 H5 5.2211 -0.3046 3.8962 H 1 noname 0.0436 54 H6 6.3010 0.7872 3.0202 H 1 noname 0.0436 55 H7 -3.4113 -0.6676 1.7773 H 1 noname 0.0642 56 H8 2.6582 1.6971 0.9723 H 1 noname 0.1374 57 H9 6.8840 2.8931 3.3433 H 1 noname 0.0642 58 H10 0.6073 1.1103 4.1452 H 1 noname 0.1374 59 H11 -5.0433 1.0212 1.1474 H 1 noname 0.0624 60 H12 -4.3094 3.1771 0.3444 H 1 noname 0.0650 61 H13 7.1249 5.2620 3.8033 H 1 noname 0.0624 62 H14 5.2099 6.5710 4.4752 H 1 noname 0.0650 63 H15 4.7040 1.9703 -0.1674 H 1 noname 0.0639 64 H16 2.4081 5.2431 1.1554 H 1 noname 0.0639 65 H17 -1.2116 0.1724 5.3302 H 1 noname 0.0639 66 H18 -1.3506 4.0393 3.6733 H 1 noname 0.0639 67 H19 -2.1646 7.2359 0.5275 H 1 noname 0.0336 68 H20 -0.6977 6.3830 -0.0033 H 1 noname 0.0336 69 H21 -2.1336 6.4190 -1.0522 H 1 noname 0.0336 70 H22 6.5888 3.4412 -0.5103 H 1 noname 0.0623 71 H23 4.2909 6.7031 0.7995 H 1 noname 0.0623 72 H24 1.0340 8.4491 4.1245 H 1 noname 0.0336 73 H25 0.3781 6.8942 4.6874 H 1 noname 0.0336 74 H26 1.4430 7.8461 5.7473 H 1 noname 0.0336 75 H27 -3.6116 0.2115 5.6063 H 1 noname 0.0623 76 H28 -3.7426 4.0753 3.9653 H 1 noname 0.0623 77 H29 6.3877 5.8122 -0.0343 H 1 noname 0.0622 78 H30 -4.8826 2.1635 4.9293 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 1 35 18 27 2 36 20 28 1 37 20 56 1 38 21 29 2 39 21 57 1 40 22 30 1 41 22 31 2 42 24 32 1 43 24 58 1 44 25 27 1 45 25 59 1 46 26 33 1 47 27 60 1 48 28 34 2 49 28 35 1 50 29 31 1 51 29 61 1 52 30 36 1 53 31 62 1 54 32 37 2 55 32 38 1 56 33 39 2 57 33 40 1 58 34 41 1 59 34 63 1 60 35 42 2 61 35 64 1 62 36 43 2 63 36 44 1 64 37 45 1 65 37 65 1 66 38 46 2 67 38 66 1 68 40 67 1 69 40 68 1 70 40 69 1 71 41 47 2 72 41 70 1 73 42 47 1 74 42 71 1 75 44 72 1 76 44 73 1 77 44 74 1 78 45 48 2 79 45 75 1 80 46 48 1 81 46 76 1 82 47 77 1 83 48 78 1 @SUBSTRUCTURE 1 noname 1