@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443159 77 80 1 SMALL USER_CHARGES @ATOM 1 O1 6.7296 -16.2936 -3.5852 O.2 1 noname -0.2593 2 C1 5.6355 -16.8915 -3.4762 C.2 1 noname 0.1185 3 N1 5.5625 -18.1535 -2.9691 N.3 1 noname -0.1265 4 C2 4.4674 -16.2325 -3.8702 C.2 1 noname 0.0167 5 C3 6.6395 -18.8525 -2.5661 C.2 1 noname -0.0125 6 N2 3.2233 -16.7484 -3.8211 N.2 1 noname -0.1876 7 N3 4.4203 -14.9784 -4.3432 N.3 1 noname 0.0350 8 C4 7.3094 -18.5825 -1.3500 C.2 1 noname -0.0153 9 C5 7.1064 -19.8895 -3.4011 C.2 1 noname -0.0299 10 C6 2.3942 -15.7973 -4.2701 C.2 1 noname 0.0621 11 C7 3.1412 -14.6733 -4.5901 C.2 1 noname 0.0075 12 C8 6.8664 -17.5894 -0.4949 C.2 1 noname -0.0417 13 C9 8.4534 -19.3344 -1.0139 C.2 1 noname -0.0345 14 C10 8.2444 -20.6305 -3.0490 C.2 1 noname -0.0462 15 C11 2.7002 -13.5282 -5.0341 C.1 1 noname 0.0796 16 C12 7.4233 -16.3873 -0.5429 C.2 1 noname -0.0645 17 C13 5.7633 -17.9064 0.4040 C.3 1 noname -0.0270 18 C14 8.9454 -20.3644 -1.8559 C.2 1 noname -0.0431 19 N4 2.3241 -12.5312 -5.4201 N.1 1 noname -0.1742 20 C15 7.0172 -15.2642 0.2770 C.3 1 noname -0.0293 21 C16 5.5032 -16.8313 1.4771 C.3 1 noname -0.0437 22 C17 10.1534 -21.1474 -1.4209 C.3 1 noname 0.0406 23 C18 5.6082 -15.4171 0.8871 C.3 1 noname -0.0316 24 N5 9.9084 -21.7404 -0.0638 N.3 1 noname -0.2915 25 C19 10.5804 -22.2374 -2.4418 C.3 1 noname -0.0427 26 C20 11.3484 -20.1633 -1.3668 C.3 1 noname -0.0427 27 C21 5.4281 -14.3780 2.0102 C.3 1 noname -0.0596 28 C22 4.5191 -15.1761 -0.1768 C.3 1 noname -0.0596 29 C23 11.0553 -22.4944 0.5032 C.3 1 noname 0.0119 30 C24 8.6883 -22.5874 0.0062 C.3 1 noname 0.0119 31 C25 10.7583 -22.9904 1.9263 C.3 1 noname 0.0112 32 C26 8.4252 -23.0624 1.4393 C.3 1 noname 0.0112 33 N6 9.5712 -23.8664 1.8983 N.3 1 noname -0.2984 34 C27 9.3312 -24.4704 3.2264 C.3 1 noname 0.0219 35 C28 8.2821 -25.5914 3.1405 C.3 1 noname 0.0590 36 O2 8.1760 -26.2594 4.3936 O.3 1 noname -0.3832 37 C29 7.0929 -27.1794 4.5066 C.3 1 noname 0.0356 38 H1 4.6884 -18.5735 -2.9211 H 1 noname 0.1375 39 H2 5.1803 -14.3953 -4.4701 H 1 noname 0.1552 40 H3 6.6123 -20.0965 -4.2720 H 1 noname 0.0639 41 H4 1.3802 -15.8873 -4.3521 H 1 noname 0.0868 42 H5 8.9384 -19.1374 -0.1339 H 1 noname 0.0633 43 H6 8.5534 -21.3705 -3.6790 H 1 noname 0.0626 44 H7 8.1803 -16.2172 -1.1739 H 1 noname 0.0579 45 H8 5.9652 -18.8474 0.9201 H 1 noname 0.0316 46 H9 4.8542 -18.0303 -0.1878 H 1 noname 0.0316 47 H10 7.7482 -15.1571 1.0801 H 1 noname 0.0315 48 H11 7.0392 -14.3581 -0.3298 H 1 noname 0.0315 49 H12 6.2432 -16.9412 2.2722 H 1 noname 0.0275 50 H13 4.5081 -16.9833 1.9062 H 1 noname 0.0275 51 H14 11.5024 -22.7244 -2.1178 H 1 noname 0.0252 52 H15 10.7754 -21.7793 -3.4168 H 1 noname 0.0252 53 H16 9.8023 -22.9974 -2.5528 H 1 noname 0.0252 54 H17 11.4224 -19.6183 -2.3128 H 1 noname 0.0252 55 H18 12.2834 -20.7053 -1.2157 H 1 noname 0.0252 56 H19 11.2224 -19.4483 -0.5517 H 1 noname 0.0252 57 H20 4.4460 -14.4950 2.4713 H 1 noname 0.0236 58 H21 5.5121 -13.3709 1.6012 H 1 noname 0.0236 59 H22 6.1961 -14.5160 2.7733 H 1 noname 0.0236 60 H23 4.6121 -14.1670 -0.5808 H 1 noname 0.0236 61 H24 3.5300 -15.2900 0.2712 H 1 noname 0.0236 62 H25 4.6191 -15.8890 -0.9938 H 1 noname 0.0236 63 H26 11.9373 -21.8573 0.5612 H 1 noname 0.0444 64 H27 11.2783 -23.3674 -0.1127 H 1 noname 0.0444 65 H28 8.7942 -23.4644 -0.6387 H 1 noname 0.0444 66 H29 7.8052 -22.0273 -0.3057 H 1 noname 0.0444 67 H30 11.6293 -23.5473 2.2763 H 1 noname 0.0443 68 H31 10.5942 -22.1313 2.5813 H 1 noname 0.0443 69 H32 7.5191 -23.6614 1.4213 H 1 noname 0.0443 70 H33 8.2741 -22.1993 2.0873 H 1 noname 0.0443 71 H34 10.2631 -24.9063 3.5965 H 1 noname 0.0454 72 H35 8.9981 -23.7063 3.9325 H 1 noname 0.0454 73 H36 7.3150 -25.1613 2.8855 H 1 noname 0.0579 74 H37 8.5801 -26.3024 2.3715 H 1 noname 0.0579 75 H38 7.1329 -27.6723 5.4757 H 1 noname 0.0529 76 H39 6.1469 -26.6433 4.4187 H 1 noname 0.0529 77 H40 7.1549 -27.9323 3.7196 H 1 noname 0.0529 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 38 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 39 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 40 1 17 10 11 2 18 10 41 1 19 11 15 1 20 12 16 2 21 12 17 1 22 13 18 2 23 13 42 1 24 14 18 1 25 14 43 1 26 15 19 3 27 16 20 1 28 16 44 1 29 17 21 1 30 17 45 1 31 17 46 1 32 18 22 1 33 20 23 1 34 20 47 1 35 20 48 1 36 21 23 1 37 21 49 1 38 21 50 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 30 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 31 1 59 29 63 1 60 29 64 1 61 30 32 1 62 30 65 1 63 30 66 1 64 31 33 1 65 31 67 1 66 31 68 1 67 32 33 1 68 32 69 1 69 32 70 1 70 33 34 1 71 34 35 1 72 34 71 1 73 34 72 1 74 35 36 1 75 35 73 1 76 35 74 1 77 36 37 1 78 37 75 1 79 37 76 1 80 37 77 1 @SUBSTRUCTURE 1 noname 1