@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441143 39 41 1 SMALL USER_CHARGES @ATOM 1 S1 76.6503 -10.1961 0.8915 S.3 1 noname -0.2184 2 C1 76.3572 -11.8980 1.0626 C.2 1 noname 0.0930 3 C2 78.3342 -10.5891 0.8636 C.2 1 noname 0.0048 4 N1 77.4571 -12.6650 1.0926 N.2 1 noname -0.2209 5 N2 75.1392 -12.4730 1.1586 N.3 1 noname 0.0566 6 C3 78.5821 -11.9500 0.9806 C.2 1 noname 0.0292 7 C4 73.9472 -11.8330 1.1307 C.2 1 noname 0.0434 8 C5 79.9120 -12.5639 0.9827 C.3 1 noname 0.0385 9 N3 73.8422 -10.4839 0.9997 N.2 1 noname -0.2487 10 C6 72.7742 -12.6059 1.2387 C.2 1 noname 0.0292 11 C7 72.6582 -9.8269 0.9708 C.2 1 noname -0.0238 12 O1 72.9091 -13.9608 1.3697 O.3 1 noname -0.2604 13 C8 71.5301 -11.9448 1.2107 C.2 1 noname -0.0184 14 C9 71.4562 -10.5468 1.0788 C.2 1 noname -0.0388 15 C10 71.7951 -14.8598 1.3608 C.3 1 noname 0.0786 16 C11 70.1492 -9.8718 1.0629 C.3 1 noname 0.0042 17 C12 72.2900 -16.2407 1.4839 C.2 1 noname -0.0434 18 C13 71.9080 -17.0556 2.5689 C.2 1 noname -0.0497 19 C14 73.1610 -16.7616 0.5059 C.2 1 noname -0.0497 20 C15 72.3909 -18.3715 2.6739 C.2 1 noname -0.0585 21 C16 73.6459 -18.0755 0.6109 C.2 1 noname -0.0585 22 C17 73.2609 -18.8815 1.6959 C.2 1 noname -0.0611 23 H1 79.0691 -9.8891 0.7686 H 1 noname 0.0759 24 H2 75.1172 -13.4379 1.2536 H 1 noname 0.1382 25 H3 79.9850 -13.2668 0.1528 H 1 noname 0.0296 26 H4 80.0600 -13.0999 1.9207 H 1 noname 0.0296 27 H5 80.6900 -11.8059 0.8777 H 1 noname 0.0296 28 H6 72.6441 -8.8109 0.8728 H 1 noname 0.0842 29 H7 70.6671 -12.4828 1.2898 H 1 noname 0.0654 30 H8 71.1250 -14.6177 2.1889 H 1 noname 0.0623 31 H9 71.2460 -14.7617 0.4219 H 1 noname 0.0623 32 H10 69.5551 -10.2447 0.2280 H 1 noname 0.0280 33 H11 69.6221 -10.0747 1.9959 H 1 noname 0.0280 34 H12 70.2671 -8.7917 0.9549 H 1 noname 0.0280 35 H13 71.2789 -16.6926 3.2859 H 1 noname 0.0626 36 H14 73.4469 -16.1796 -0.2829 H 1 noname 0.0626 37 H15 72.1109 -18.9575 3.4619 H 1 noname 0.0622 38 H16 74.2788 -18.4445 -0.0989 H 1 noname 0.0622 39 H17 73.6118 -19.8364 1.7720 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 23 1 7 4 6 1 8 5 7 1 9 5 24 1 10 6 8 1 11 7 9 2 12 7 10 1 13 8 25 1 14 8 26 1 15 8 27 1 16 9 11 1 17 10 12 1 18 10 13 2 19 11 14 2 20 11 28 1 21 12 15 1 22 13 14 1 23 13 29 1 24 14 16 1 25 15 17 1 26 15 30 1 27 15 31 1 28 16 32 1 29 16 33 1 30 16 34 1 31 17 18 2 32 17 19 1 33 18 20 1 34 18 35 1 35 19 21 2 36 19 36 1 37 20 22 2 38 20 37 1 39 21 22 1 40 21 38 1 41 22 39 1 @SUBSTRUCTURE 1 noname 1