@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439511 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 8.7079 -16.5815 1.9305 O.2 1 noname -0.2747 2 C1 9.1869 -16.6794 0.7805 C.2 1 noname 0.0382 3 N1 8.7828 -15.9224 -0.2734 N.3 1 noname -0.1344 4 N2 10.1588 -17.5974 0.6165 N.3 1 noname -0.0587 5 C2 7.8368 -14.9423 -0.3253 C.2 1 noname -0.0039 6 C3 10.8088 -17.8344 -0.6234 C.3 1 noname 0.0011 7 C4 7.0507 -14.4893 0.7576 C.2 1 noname -0.0223 8 C5 7.6457 -14.3413 -1.5833 C.2 1 noname -0.0223 9 C6 11.8718 -18.9233 -0.4463 C.3 1 noname -0.0521 10 C7 6.1057 -13.4642 0.5807 C.2 1 noname -0.0124 11 C8 6.7007 -13.3172 -1.7612 C.2 1 noname -0.0124 12 C9 5.9136 -12.8602 -0.6812 C.2 1 noname -0.0185 13 C10 4.9596 -11.8281 -0.8602 C.2 1 noname 0.0675 14 N3 4.7725 -11.2510 -2.0812 N.2 1 noname -0.2575 15 N4 4.2025 -11.3810 0.1758 N.2 1 noname -0.2463 16 C11 3.8804 -10.2590 -2.3641 C.2 1 noname 0.0740 17 C12 3.3025 -10.3939 -0.0251 C.2 1 noname 0.1230 18 N5 3.8194 -9.7839 -3.6601 N.3 1 noname -0.0778 19 C13 3.1104 -9.8079 -1.2701 C.2 1 noname 0.0076 20 N6 2.4764 -9.8009 0.8459 N.3 1 noname 0.0147 21 C14 2.8523 -8.8258 -4.1311 C.3 1 noname 0.0366 22 C15 4.7574 -10.2399 -4.6531 C.3 1 noname 0.0285 23 N7 2.1723 -8.8549 -1.1360 N.2 1 noname -0.2224 24 C16 1.7954 -8.8678 0.1559 C.2 1 noname -0.0442 25 C17 2.3564 -10.1009 2.2290 C.3 1 noname -0.0488 26 C18 2.1443 -9.3658 -5.3890 C.3 1 noname 0.0625 27 C19 3.5213 -7.4748 -4.4330 C.3 1 noname -0.0469 28 C20 4.0123 -10.7888 -5.8781 C.3 1 noname 0.0599 29 O2 3.0993 -9.8038 -6.3500 O.3 1 noname -0.3783 30 H1 9.2358 -16.1083 -1.1093 H 1 noname 0.1384 31 H2 10.4258 -18.1184 1.3886 H 1 noname 0.1323 32 H3 10.0817 -18.1633 -1.3673 H 1 noname 0.0430 33 H4 11.2938 -16.9203 -0.9703 H 1 noname 0.0430 34 H5 7.1557 -14.8942 1.6857 H 1 noname 0.0639 35 H6 8.1987 -14.6492 -2.3843 H 1 noname 0.0639 36 H7 12.3617 -19.1093 -1.4023 H 1 noname 0.0243 37 H8 12.6157 -18.5993 0.2817 H 1 noname 0.0243 38 H9 11.4017 -19.8453 -0.0993 H 1 noname 0.0243 39 H10 5.5556 -13.1622 1.3867 H 1 noname 0.0630 40 H11 6.5926 -12.9062 -2.6902 H 1 noname 0.0630 41 H12 2.0633 -8.6378 -3.4110 H 1 noname 0.0492 42 H13 5.4284 -11.0209 -4.2940 H 1 noname 0.0459 43 H14 5.3743 -9.4008 -4.9711 H 1 noname 0.0459 44 H15 1.0893 -8.2488 0.5570 H 1 noname 0.1016 45 H16 1.6073 -9.4628 2.7020 H 1 noname 0.0437 46 H17 2.0593 -11.1438 2.3520 H 1 noname 0.0437 47 H18 3.3164 -9.9428 2.7210 H 1 noname 0.0437 48 H19 1.5062 -10.2058 -5.1080 H 1 noname 0.0582 49 H20 1.5222 -8.5837 -5.8270 H 1 noname 0.0582 50 H21 2.7552 -6.7357 -4.6710 H 1 noname 0.0247 51 H22 4.0783 -7.1397 -3.5570 H 1 noname 0.0247 52 H23 4.2002 -7.5657 -5.2810 H 1 noname 0.0247 53 H24 3.4703 -11.6938 -5.6011 H 1 noname 0.0580 54 H25 4.7293 -11.0258 -6.6641 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 1 7 4 31 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 32 1 12 6 33 1 13 7 10 1 14 7 34 1 15 8 11 2 16 8 35 1 17 9 36 1 18 9 37 1 19 9 38 1 20 10 12 2 21 10 39 1 22 11 12 1 23 11 40 1 24 12 13 1 25 13 14 2 26 13 15 1 27 14 16 1 28 15 17 2 29 16 18 1 30 16 19 2 31 17 20 1 32 17 19 1 33 18 21 1 34 18 22 1 35 19 23 1 36 20 24 1 37 20 25 1 38 21 26 1 39 21 27 1 40 21 41 1 41 22 28 1 42 22 42 1 43 22 43 1 44 23 24 2 45 24 44 1 46 25 45 1 47 25 46 1 48 25 47 1 49 26 29 1 50 26 48 1 51 26 49 1 52 27 50 1 53 27 51 1 54 27 52 1 55 28 29 1 56 28 53 1 57 28 54 1 @SUBSTRUCTURE 1 noname 1