@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446307 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 12.2569 -25.8697 -0.6147 O.3 1 noname -0.2634 2 C1 11.1878 -26.7006 -0.4807 C.2 1 noname 0.0398 3 C2 13.3859 -26.0656 0.2412 C.3 1 noname 0.0657 4 C3 10.3178 -26.6286 0.6283 C.2 1 noname 0.0292 5 C4 10.9458 -27.6436 -1.4956 C.2 1 noname -0.0182 6 C5 14.4848 -25.0676 -0.1387 C.3 1 noname 0.0165 7 N1 10.5107 -25.7125 1.6114 N.2 1 noname -0.2198 8 C6 9.2207 -27.5196 0.7253 C.2 1 noname 0.0234 9 C7 9.8567 -28.5265 -1.4006 C.2 1 noname -0.0463 10 N2 13.9848 -23.6975 -0.0176 N.3 1 noname -0.3282 11 C8 9.7237 -25.5785 2.7114 C.2 1 noname 0.0108 12 C9 8.3797 -27.4225 1.8474 C.2 1 noname -0.0328 13 C10 8.9957 -28.4685 -0.2915 C.2 1 noname -0.0456 14 C11 10.0257 -24.5834 3.6814 C.2 1 noname -0.0584 15 C12 8.6266 -26.4594 2.8394 C.2 1 noname -0.0120 16 N3 11.0216 -23.6654 3.6845 N.3 1 noname -0.1051 17 C13 9.3236 -24.3614 4.8705 C.2 1 noname 0.0334 18 C14 10.9136 -22.9483 4.8266 C.2 1 noname 0.0129 19 C15 12.0016 -23.4073 2.7725 C.2 1 noname -0.0634 20 N4 9.8776 -23.3593 5.5666 N.2 1 noname -0.2185 21 C16 11.8086 -21.9153 5.1366 C.2 1 noname 0.0276 22 C17 12.9326 -22.3843 3.0286 C.2 1 noname -0.0170 23 C18 12.8375 -21.6332 4.2216 C.2 1 noname 0.0526 24 O2 13.6985 -20.6272 4.5517 O.3 1 noname -0.2656 25 C19 14.8235 -20.2811 3.7387 C.3 1 noname 0.0768 26 C20 15.5824 -19.1311 4.4067 C.3 1 noname 0.0703 27 O3 16.7184 -18.7931 3.6168 O.3 1 noname -0.3821 28 C21 17.5433 -17.7400 4.1058 C.3 1 noname 0.0357 29 H1 13.1098 -25.9136 1.2863 H 1 noname 0.0585 30 H2 13.7748 -27.0786 0.1193 H 1 noname 0.0585 31 H3 11.5678 -27.6905 -2.3026 H 1 noname 0.0650 32 H4 15.3428 -25.1995 0.5213 H 1 noname 0.0449 33 H5 14.7928 -25.2475 -1.1696 H 1 noname 0.0449 34 H6 9.6917 -29.2115 -2.1386 H 1 noname 0.0623 35 H7 14.6957 -23.0845 -0.4216 H 1 noname 0.1185 36 H8 13.1617 -23.6375 -0.6216 H 1 noname 0.1185 37 H9 7.5806 -28.0505 1.9504 H 1 noname 0.0630 38 H10 8.2086 -29.1165 -0.2335 H 1 noname 0.0629 39 H11 8.0006 -26.4114 3.6425 H 1 noname 0.0646 40 H12 8.5055 -24.8853 5.1835 H 1 noname 0.0861 41 H13 12.0776 -23.9353 1.9056 H 1 noname 0.0797 42 H14 11.7155 -21.3842 6.0036 H 1 noname 0.0687 43 H15 13.6685 -22.1922 2.3496 H 1 noname 0.0663 44 H16 15.4934 -21.1371 3.6397 H 1 noname 0.0596 45 H17 14.4904 -19.9591 2.7507 H 1 noname 0.0596 46 H18 14.9214 -18.2670 4.4938 H 1 noname 0.0590 47 H19 15.9034 -19.4420 5.4018 H 1 noname 0.0590 48 H20 18.3713 -17.5830 3.4139 H 1 noname 0.0529 49 H21 16.9633 -16.8200 4.1869 H 1 noname 0.0529 50 H22 17.9423 -18.0070 5.0859 H 1 noname 0.0529 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 1 6 3 29 1 7 3 30 1 8 4 7 2 9 4 8 1 10 5 9 1 11 5 31 1 12 6 10 1 13 6 32 1 14 6 33 1 15 7 11 1 16 8 12 2 17 8 13 1 18 9 13 2 19 9 34 1 20 10 35 1 21 10 36 1 22 11 14 1 23 11 15 2 24 12 15 1 25 12 37 1 26 13 38 1 27 14 16 1 28 14 17 2 29 15 39 1 30 16 18 1 31 16 19 1 32 17 20 1 33 17 40 1 34 18 21 1 35 18 20 2 36 19 22 2 37 19 41 1 38 21 23 2 39 21 42 1 40 22 23 1 41 22 43 1 42 23 24 1 43 24 25 1 44 25 26 1 45 25 44 1 46 25 45 1 47 26 27 1 48 26 46 1 49 26 47 1 50 27 28 1 51 28 48 1 52 28 49 1 53 28 50 1 @SUBSTRUCTURE 1 noname 1