@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3936 48 51 1 SMALL USER_CHARGES @ATOM 1 S1 -4.4490 0.0000 1.0883 S.3 1 noname -0.1166 2 C1 -2.8410 0.4370 0.6013 C.2 1 noname -0.0104 3 C2 -4.9141 0.9291 2.5654 C.3 1 noname -0.0008 4 C3 -2.1010 -0.4939 -0.1536 C.2 1 noname 0.0111 5 C4 -2.2630 1.6781 0.9514 C.2 1 noname -0.0248 6 C5 -3.9571 0.6511 3.7366 C.3 1 noname -0.0309 7 C6 -0.7880 -0.1688 -0.5236 C.2 1 noname 0.0168 8 C7 -0.9430 1.9912 0.5714 C.2 1 noname -0.0236 9 C8 -3.8482 -0.8548 4.0276 C.3 1 noname -0.0008 10 N1 0.1019 -0.9028 -1.2006 N.2 1 noname -0.2292 11 C9 -0.2110 1.0522 -0.1805 C.2 1 noname -0.0464 12 N2 -2.9662 -1.1108 5.1857 N.3 1 noname -0.2986 13 C10 1.2110 -0.1436 -1.2705 C.2 1 noname -0.0324 14 N3 1.0490 1.0563 -0.6655 N.3 1 noname -0.0176 15 C11 -1.5441 -0.9157 4.8248 C.3 1 noname 0.0219 16 C12 -3.1632 -2.4988 5.6538 C.3 1 noname 0.0219 17 C13 2.0020 2.0414 -0.5885 C.2 1 noname -0.0236 18 C14 -0.6452 -1.2047 6.0359 C.3 1 noname 0.0595 19 C15 -2.2642 -2.7828 6.8649 C.3 1 noname 0.0595 20 C16 1.6659 3.4036 -0.7704 C.2 1 noname -0.0547 21 C17 3.3570 1.7145 -0.3514 C.2 1 noname -0.0547 22 O1 -0.9072 -2.5197 6.5200 O.3 1 noname -0.3786 23 C18 2.6489 4.4056 -0.7074 C.2 1 noname -0.0619 24 C19 4.3420 2.7146 -0.2844 C.2 1 noname -0.0619 25 C20 3.9879 4.0617 -0.4623 C.2 1 noname -0.0850 26 H1 -4.9142 1.9962 2.3415 H 1 noname 0.0384 27 H2 -5.9232 0.6331 2.8565 H 1 noname 0.0384 28 H3 -2.5051 -1.3949 -0.4096 H 1 noname 0.0657 29 H4 -2.8001 2.3552 1.4935 H 1 noname 0.0635 30 H5 -2.9761 1.0532 3.4956 H 1 noname 0.0288 31 H6 -4.3322 1.1582 4.6267 H 1 noname 0.0288 32 H7 -0.5290 2.8803 0.8495 H 1 noname 0.0643 33 H8 -4.8513 -1.2248 4.2447 H 1 noname 0.0430 34 H9 -3.4672 -1.3768 3.1476 H 1 noname 0.0430 35 H10 2.0660 -0.4456 -1.7405 H 1 noname 0.1019 36 H11 -1.2682 -1.5847 4.0088 H 1 noname 0.0454 37 H12 -1.3682 0.1133 4.5138 H 1 noname 0.0454 38 H13 -4.2033 -2.6438 5.9509 H 1 noname 0.0454 39 H14 -2.9213 -3.2028 4.8548 H 1 noname 0.0454 40 H15 0.4008 -1.1296 5.7389 H 1 noname 0.0579 41 H16 -0.8472 -0.4766 6.8230 H 1 noname 0.0579 42 H17 -2.5613 -2.1437 7.6980 H 1 noname 0.0579 43 H18 -2.3663 -3.8268 7.1590 H 1 noname 0.0579 44 H19 0.7018 3.6706 -0.9684 H 1 noname 0.0642 45 H20 3.6309 0.7415 -0.2164 H 1 noname 0.0642 46 H21 2.3909 5.3837 -0.8433 H 1 noname 0.0623 47 H22 5.3150 2.4616 -0.1073 H 1 noname 0.0623 48 H23 4.7029 4.7887 -0.4163 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 26 1 7 3 27 1 8 4 7 1 9 4 28 1 10 5 8 2 11 5 29 1 12 6 9 1 13 6 30 1 14 6 31 1 15 7 10 1 16 7 11 2 17 8 11 1 18 8 32 1 19 9 12 1 20 9 33 1 21 9 34 1 22 10 13 2 23 11 14 1 24 12 15 1 25 12 16 1 26 13 14 1 27 13 35 1 28 14 17 1 29 15 18 1 30 15 36 1 31 15 37 1 32 16 19 1 33 16 38 1 34 16 39 1 35 17 20 2 36 17 21 1 37 18 22 1 38 18 40 1 39 18 41 1 40 19 22 1 41 19 42 1 42 19 43 1 43 20 23 1 44 20 44 1 45 21 24 2 46 21 45 1 47 23 25 2 48 23 46 1 49 24 25 1 50 24 47 1 51 25 48 1 @SUBSTRUCTURE 1 noname 1