@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443168 74 77 1 SMALL USER_CHARGES @ATOM 1 O1 34.7359 -30.0752 1.1626 O.2 1 noname -0.2593 2 C1 35.8078 -29.4331 1.0626 C.2 1 noname 0.1185 3 N1 36.1678 -28.8151 -0.0882 N.3 1 noname -0.1265 4 C2 36.6538 -29.3691 2.1737 C.2 1 noname 0.0167 5 C3 35.4447 -28.8970 -1.2292 C.2 1 noname -0.0125 6 N2 37.8607 -28.7730 2.2147 N.2 1 noname -0.1876 7 N3 36.3738 -29.9010 3.3737 N.3 1 noname 0.0350 8 C4 34.2817 -28.1200 -1.4451 C.2 1 noname -0.0153 9 C5 35.8557 -29.8320 -2.1981 C.2 1 noname -0.0299 10 C6 38.3297 -28.9360 3.4648 C.2 1 noname 0.0621 11 C7 37.3877 -29.6350 4.2048 C.2 1 noname 0.0075 12 C8 33.8276 -27.1889 -0.5251 C.2 1 noname -0.0417 13 C9 33.5507 -28.3129 -2.6351 C.2 1 noname -0.0346 14 C10 35.1176 -30.0049 -3.3800 C.2 1 noname -0.0463 15 C11 37.4537 -29.9630 5.4559 C.1 1 noname 0.0796 16 C12 34.3936 -25.9689 -0.4750 C.2 1 noname -0.0645 17 C13 32.7056 -27.5489 0.3259 C.3 1 noname -0.0270 18 C14 33.9656 -29.2279 -3.6300 C.2 1 noname -0.0432 19 N4 37.4917 -30.2629 6.5619 N.1 1 noname -0.1742 20 C15 33.9506 -24.9058 0.3979 C.3 1 noname -0.0293 21 C16 32.4115 -26.5488 1.4569 C.3 1 noname -0.0437 22 C17 33.1946 -29.3578 -4.9040 C.3 1 noname 0.0379 23 C18 32.5235 -25.1008 0.9539 C.3 1 noname -0.0316 24 N5 32.3585 -28.1628 -5.1739 N.3 1 noname -0.3065 25 C19 34.0835 -29.6158 -6.1409 C.3 1 noname -0.0429 26 C20 32.2405 -30.5598 -4.7899 C.3 1 noname -0.0429 27 C21 32.2905 -24.1377 2.1320 C.3 1 noname -0.0596 28 C22 31.4705 -24.8117 -0.1319 C.3 1 noname -0.0596 29 C23 33.1595 -26.9807 -5.5519 C.3 1 noname 0.0088 30 C24 32.5144 -25.6587 -5.1059 C.3 1 noname 0.0110 31 N6 33.4914 -24.5667 -5.3018 N.3 1 noname -0.2974 32 C25 34.4413 -24.4806 -4.1688 C.3 1 noname 0.0219 33 C26 32.8263 -23.2636 -5.5068 C.3 1 noname 0.0219 34 C27 35.4903 -23.3986 -4.4558 C.3 1 noname 0.0595 35 C28 33.8883 -22.1926 -5.7937 C.3 1 noname 0.0595 36 O2 34.8322 -22.1625 -4.7267 O.3 1 noname -0.3786 37 H1 37.0127 -28.3390 -0.1061 H 1 noname 0.1375 38 H2 35.5607 -30.3820 3.5968 H 1 noname 0.1552 39 H3 36.6846 -30.4049 -2.0411 H 1 noname 0.0639 40 H4 39.2276 -28.5960 3.8088 H 1 noname 0.0868 41 H5 32.6996 -27.7719 -2.7880 H 1 noname 0.0633 42 H6 35.4326 -30.6999 -4.0560 H 1 noname 0.0626 43 H7 35.1646 -25.7638 -1.0660 H 1 noname 0.0579 44 H8 32.8895 -28.5138 0.7969 H 1 noname 0.0316 45 H9 31.8105 -27.6408 -0.2910 H 1 noname 0.0316 46 H10 34.6565 -24.8388 1.2270 H 1 noname 0.0315 47 H11 33.9845 -23.9658 -0.1540 H 1 noname 0.0315 48 H12 33.1305 -26.7028 2.2629 H 1 noname 0.0275 49 H13 31.4085 -26.7368 1.8439 H 1 noname 0.0275 50 H14 31.7635 -28.3947 -5.9739 H 1 noname 0.1231 51 H15 33.4734 -29.5407 -7.0439 H 1 noname 0.0252 52 H16 34.5105 -30.6187 -6.0959 H 1 noname 0.0252 53 H17 34.8904 -28.8857 -6.1979 H 1 noname 0.0252 54 H18 32.8124 -31.4747 -4.6289 H 1 noname 0.0252 55 H19 31.6685 -30.6628 -5.7129 H 1 noname 0.0252 56 H20 31.5505 -30.4147 -3.9579 H 1 noname 0.0252 57 H21 31.2925 -24.2877 2.5450 H 1 noname 0.0236 58 H22 32.3864 -23.1047 1.7950 H 1 noname 0.0236 59 H23 33.0305 -24.3277 2.9120 H 1 noname 0.0236 60 H24 31.5525 -23.7757 -0.4629 H 1 noname 0.0236 61 H25 30.4695 -24.9797 0.2660 H 1 noname 0.0236 62 H26 31.6275 -25.4667 -0.9899 H 1 noname 0.0236 63 H27 34.1485 -27.0407 -5.1059 H 1 noname 0.0441 64 H28 33.2715 -26.9657 -6.6359 H 1 noname 0.0441 65 H29 31.6354 -25.4866 -5.7288 H 1 noname 0.0443 66 H30 32.2064 -25.7147 -4.0578 H 1 noname 0.0443 67 H31 33.9123 -24.2286 -3.2478 H 1 noname 0.0454 68 H32 34.9563 -25.4305 -4.0278 H 1 noname 0.0454 69 H33 32.1533 -23.3206 -6.3628 H 1 noname 0.0454 70 H34 32.2563 -22.9786 -4.6208 H 1 noname 0.0454 71 H35 36.1392 -23.2785 -3.5887 H 1 noname 0.0579 72 H36 36.0922 -23.6895 -5.3177 H 1 noname 0.0579 73 H37 33.4103 -21.2175 -5.8827 H 1 noname 0.0579 74 H38 34.3993 -22.4275 -6.7287 H 1 noname 0.0579 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 37 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 38 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 39 1 17 10 11 2 18 10 40 1 19 11 15 1 20 12 16 2 21 12 17 1 22 13 18 2 23 13 41 1 24 14 18 1 25 14 42 1 26 15 19 3 27 16 20 1 28 16 43 1 29 17 21 1 30 17 44 1 31 17 45 1 32 18 22 1 33 20 23 1 34 20 46 1 35 20 47 1 36 21 23 1 37 21 48 1 38 21 49 1 39 22 24 1 40 22 25 1 41 22 26 1 42 23 27 1 43 23 28 1 44 24 29 1 45 24 50 1 46 25 51 1 47 25 52 1 48 25 53 1 49 26 54 1 50 26 55 1 51 26 56 1 52 27 57 1 53 27 58 1 54 27 59 1 55 28 60 1 56 28 61 1 57 28 62 1 58 29 30 1 59 29 63 1 60 29 64 1 61 30 31 1 62 30 65 1 63 30 66 1 64 31 32 1 65 31 33 1 66 32 34 1 67 32 67 1 68 32 68 1 69 33 35 1 70 33 69 1 71 33 70 1 72 34 36 1 73 34 71 1 74 34 72 1 75 35 36 1 76 35 73 1 77 35 74 1 @SUBSTRUCTURE 1 noname 1