@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444240 74 77 1 SMALL USER_CHARGES @ATOM 1 S1 14.0979 -10.2398 5.6598 S 1 noname -0.1151 2 O1 14.2108 -11.5888 6.4938 O.2 1 noname -0.1974 3 O2 14.3778 -8.8058 6.2908 O.2 1 noname -0.1974 4 N1 15.1098 -10.3758 4.3149 N.3 1 noname 0.0109 5 C1 12.5259 -10.2198 4.9198 C.2 1 noname 0.0183 6 C2 15.4298 -9.2307 3.5379 C.3 1 noname 0.0401 7 C3 15.5788 -11.6387 3.8649 C.3 1 noname 0.0401 8 C4 11.8538 -9.0057 4.6949 C.2 1 noname 0.0207 9 C5 11.9308 -11.4227 4.5069 C.2 1 noname 0.0207 10 C6 14.9637 -9.4657 2.0930 C.3 1 noname 0.0609 11 C7 15.1188 -11.8557 2.4150 C.3 1 noname 0.0609 12 C8 10.5958 -8.9957 4.0689 C.2 1 noname -0.0112 13 C9 10.6738 -11.4116 3.8799 C.2 1 noname -0.0112 14 O3 15.4677 -10.7176 1.6260 O.3 1 noname -0.3785 15 C10 9.9868 -10.2026 3.6510 C.2 1 noname 0.0077 16 N2 8.7747 -10.3266 3.0330 N.3 1 noname -0.1330 17 C11 7.8697 -9.3706 2.6711 C.2 1 noname 0.0958 18 O4 8.1037 -8.1625 2.9001 O.2 1 noname -0.2732 19 C12 6.6517 -9.7385 2.0311 C.2 1 noname 0.0015 20 C13 5.6586 -8.8095 1.6322 C.2 1 noname 0.0799 21 C14 6.3626 -11.0935 1.7572 C.2 1 noname 0.0521 22 N3 4.5276 -9.2514 1.0332 N.2 1 noname -0.2371 23 N4 5.7956 -7.4724 1.8302 N.3 1 noname -0.0930 24 N5 5.2106 -11.4644 1.1542 N.2 1 noname -0.2602 25 C15 4.2845 -10.5554 0.7872 C.2 1 noname 0.0983 26 C16 4.8505 -6.4644 1.4803 C.3 1 noname 0.0129 27 N6 3.1485 -10.9583 0.1893 N.3 1 noname -0.0670 28 C17 3.5185 -6.6153 2.2433 C.3 1 noname -0.0359 29 C18 4.6035 -6.3804 -0.0396 C.3 1 noname -0.0359 30 C19 2.1375 -10.0493 -0.2206 C.3 1 noname 0.0029 31 C20 2.5795 -5.4463 1.9094 C.3 1 noname -0.0365 32 C21 3.6564 -5.2133 -0.3605 C.3 1 noname -0.0365 33 C22 0.9674 -10.8052 -0.8675 C.3 1 noname -0.0404 34 C23 2.3284 -5.3802 0.3944 C.3 1 noname 0.0041 35 C24 1.4054 -11.5122 -2.1604 C.3 1 noname -0.0549 36 N7 1.4514 -4.2472 0.0964 N.3 1 noname -0.3277 37 C25 0.2153 -12.2291 -2.8104 C.3 1 noname -0.0653 38 H1 16.5097 -9.0787 3.5500 H 1 noname 0.0469 39 H2 14.9388 -8.3437 3.9360 H 1 noname 0.0469 40 H3 16.6677 -11.6497 3.9019 H 1 noname 0.0469 41 H4 15.1927 -12.4437 4.4890 H 1 noname 0.0469 42 H5 12.2818 -8.1267 4.9839 H 1 noname 0.0639 43 H6 12.4158 -12.3076 4.6579 H 1 noname 0.0639 44 H7 13.8737 -9.4746 2.0580 H 1 noname 0.0580 45 H8 15.3347 -8.6626 1.4540 H 1 noname 0.0580 46 H9 15.6027 -12.7426 2.0080 H 1 noname 0.0580 47 H10 14.0377 -11.9966 2.3920 H 1 noname 0.0580 48 H11 10.1387 -8.0987 3.9240 H 1 noname 0.0639 49 H12 10.2588 -12.2976 3.5870 H 1 noname 0.0639 50 H13 8.5227 -11.2375 2.8231 H 1 noname 0.1374 51 H14 7.0225 -11.8294 2.0103 H 1 noname 0.0849 52 H15 6.6126 -7.1694 2.2563 H 1 noname 0.1299 53 H16 5.2915 -5.5144 1.7873 H 1 noname 0.0468 54 H17 3.0194 -11.9053 0.0333 H 1 noname 0.1312 55 H18 3.7145 -6.6213 3.3154 H 1 noname 0.0283 56 H19 3.0255 -7.5473 1.9684 H 1 noname 0.0283 57 H20 5.5534 -6.2213 -0.5515 H 1 noname 0.0283 58 H21 4.1544 -7.3023 -0.4055 H 1 noname 0.0283 59 H22 2.5454 -9.3363 -0.9395 H 1 noname 0.0433 60 H23 1.7634 -9.5033 0.6474 H 1 noname 0.0433 61 H24 1.6324 -5.5892 2.4294 H 1 noname 0.0283 62 H25 3.0324 -4.5123 2.2464 H 1 noname 0.0283 63 H26 4.1284 -4.2733 -0.0675 H 1 noname 0.0283 64 H27 3.4644 -5.1943 -1.4335 H 1 noname 0.0283 65 H28 0.1774 -10.0912 -1.1024 H 1 noname 0.0279 66 H29 0.5784 -11.5412 -0.1625 H 1 noname 0.0279 67 H30 1.8414 -6.3011 0.0685 H 1 noname 0.0462 68 H31 2.1803 -12.2452 -1.9344 H 1 noname 0.0264 69 H32 1.8033 -10.7762 -2.8604 H 1 noname 0.0264 70 H33 1.2623 -4.2761 -0.9074 H 1 noname 0.1186 71 H34 0.5643 -4.4272 0.5695 H 1 noname 0.1186 72 H35 -0.5616 -11.5051 -3.0564 H 1 noname 0.0230 73 H36 -0.1866 -12.9741 -2.1233 H 1 noname 0.0230 74 H37 0.5462 -12.7251 -3.7233 H 1 noname 0.0230 @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 38 1 11 6 39 1 12 7 11 1 13 7 40 1 14 7 41 1 15 8 12 1 16 8 42 1 17 9 13 2 18 9 43 1 19 10 14 1 20 10 44 1 21 10 45 1 22 11 14 1 23 11 46 1 24 11 47 1 25 12 15 2 26 12 48 1 27 13 15 1 28 13 49 1 29 15 16 1 30 16 17 1 31 16 50 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 51 1 40 22 25 2 41 23 26 1 42 23 52 1 43 24 25 1 44 25 27 1 45 26 28 1 46 26 29 1 47 26 53 1 48 27 30 1 49 27 54 1 50 28 31 1 51 28 55 1 52 28 56 1 53 29 32 1 54 29 57 1 55 29 58 1 56 30 33 1 57 30 59 1 58 30 60 1 59 31 34 1 60 31 61 1 61 31 62 1 62 32 34 1 63 32 63 1 64 32 64 1 65 33 35 1 66 33 65 1 67 33 66 1 68 34 36 1 69 34 67 1 70 35 37 1 71 35 68 1 72 35 69 1 73 36 70 1 74 36 71 1 75 37 72 1 76 37 73 1 77 37 74 1 @SUBSTRUCTURE 1 noname 1