@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3921 38 40 1 SMALL USER_CHARGES @ATOM 1 O1 -3.7972 1.0587 2.1181 O.3 1 noname -0.2729 2 C1 -2.5242 1.1387 1.6302 C.2 1 noname 0.0195 3 C2 -4.2983 -0.1123 2.7692 C.3 1 noname 0.0534 4 C3 -1.5852 0.0847 1.7162 C.2 1 noname 0.0238 5 C4 -2.1542 2.3508 1.0071 C.2 1 noname -0.0110 6 C5 -5.7465 0.1437 3.2023 C.3 1 noname -0.0293 7 C6 -0.3021 0.2787 1.1852 C.2 1 noname 0.0183 8 C7 -0.8612 2.5309 0.4781 C.2 1 noname -0.0190 9 C8 -6.3285 -1.0933 3.9024 C.3 1 noname -0.0539 10 N1 0.7278 -0.5732 1.1403 N.2 1 noname -0.2397 11 C9 0.0698 1.4808 0.5862 C.2 1 noname -0.0539 12 C10 -7.7657 -0.8242 4.3654 C.3 1 noname -0.0653 13 C11 1.7188 0.0958 0.5223 C.2 1 noname -0.0346 14 N2 1.3518 1.3529 0.1802 N.3 1 noname -0.0190 15 C12 2.1548 2.2739 -0.4457 C.2 1 noname -0.0236 16 C13 2.1508 3.6341 -0.0606 C.2 1 noname -0.0547 17 C14 3.0308 1.8780 -1.4827 C.2 1 noname -0.0547 18 C15 2.9788 4.5712 -0.7016 C.2 1 noname -0.0619 19 C16 3.8608 2.8111 -2.1257 C.2 1 noname -0.0619 20 C17 3.8338 4.1602 -1.7366 C.2 1 noname -0.0850 21 H1 -4.2733 -0.9613 2.0832 H 1 noname 0.0571 22 H2 -3.6953 -0.3373 3.6524 H 1 noname 0.0571 23 H3 -1.8292 -0.8033 2.1523 H 1 noname 0.0673 24 H4 -2.8343 3.1089 0.9372 H 1 noname 0.0650 25 H5 -5.7685 0.9928 3.8874 H 1 noname 0.0290 26 H6 -6.3465 0.3787 2.3233 H 1 noname 0.0290 27 H7 -0.6142 3.4080 0.0211 H 1 noname 0.0644 28 H8 -6.3286 -1.9363 3.2094 H 1 noname 0.0264 29 H9 -5.7165 -1.3442 4.7695 H 1 noname 0.0264 30 H10 -8.1637 -1.7172 4.8475 H 1 noname 0.0230 31 H11 -7.7747 0.0018 5.0765 H 1 noname 0.0230 32 H12 -8.3888 -0.5712 3.5074 H 1 noname 0.0230 33 H13 2.6418 -0.3061 0.3493 H 1 noname 0.1019 34 H14 1.5517 3.9482 0.7034 H 1 noname 0.0642 35 H15 3.0598 0.9019 -1.7827 H 1 noname 0.0642 36 H16 2.9627 5.5493 -0.4125 H 1 noname 0.0623 37 H17 4.4828 2.5091 -2.8767 H 1 noname 0.0623 38 H18 4.4358 4.8393 -2.2026 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 1 6 3 21 1 7 3 22 1 8 4 7 1 9 4 23 1 10 5 8 2 11 5 24 1 12 6 9 1 13 6 25 1 14 6 26 1 15 7 10 1 16 7 11 2 17 8 11 1 18 8 27 1 19 9 12 1 20 9 28 1 21 9 29 1 22 10 13 2 23 11 14 1 24 12 30 1 25 12 31 1 26 12 32 1 27 13 14 1 28 13 33 1 29 14 15 1 30 15 16 2 31 15 17 1 32 16 18 1 33 16 34 1 34 17 19 2 35 17 35 1 36 18 20 2 37 18 36 1 38 19 20 1 39 19 37 1 40 20 38 1 @SUBSTRUCTURE 1 noname 1