@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3747 38 41 1 SMALL USER_CHARGES @ATOM 1 N1 1.6627 1.9254 1.1374 N.2 1 noname -0.2326 2 C1 0.6036 2.6264 1.6244 C.2 1 noname 0.0386 3 C2 2.0606 2.0024 -0.1615 C.2 1 noname 0.0242 4 N2 0.2246 2.5434 2.9185 N.3 1 noname -0.0967 5 C3 -0.0903 3.4614 0.7395 C.2 1 noname 0.0222 6 N3 1.3946 2.8075 -1.0304 N.2 1 noname -0.2441 7 C4 0.8686 1.7205 3.8875 C.3 1 noname 0.0352 8 N4 -1.1544 4.2665 0.9125 N.3 1 noname -0.0330 9 C5 0.3375 3.5235 -0.5834 C.2 1 noname 0.0249 10 C6 0.3855 2.0936 5.2376 C.2 1 noname -0.0474 11 C7 0.6115 0.2245 3.6086 C.3 1 noname -0.0452 12 C8 -1.4284 4.8515 -0.2673 C.2 1 noname -0.0690 13 C9 -0.5134 4.4095 -1.2273 C.2 1 noname -0.0009 14 C10 1.2925 2.5516 6.2176 C.2 1 noname -0.0523 15 C11 -0.9834 2.0026 5.5676 C.2 1 noname -0.0523 16 C12 -2.4364 5.7686 -0.6053 C.2 1 noname -0.0408 17 C13 -0.5665 4.8636 -2.5543 C.2 1 noname -0.0281 18 C14 0.8404 2.9086 7.4997 C.2 1 noname -0.0592 19 C15 -1.4375 2.3606 6.8487 C.2 1 noname -0.0592 20 C16 -2.5025 6.2336 -1.9342 C.2 1 noname -0.0506 21 C17 -1.5755 5.7856 -2.9002 C.2 1 noname -0.0518 22 C18 -0.5245 2.8137 7.8157 C.2 1 noname -0.0613 23 H1 2.8596 1.4575 -0.4824 H 1 noname 0.1062 24 H2 -0.5153 3.0975 3.2126 H 1 noname 0.1303 25 H3 1.9465 1.8906 3.8276 H 1 noname 0.0517 26 H4 -1.6394 4.4005 1.7416 H 1 noname 0.1529 27 H5 1.0525 -0.3823 4.4006 H 1 noname 0.0250 28 H6 -0.4594 0.0246 3.5566 H 1 noname 0.0250 29 H7 1.0685 -0.0593 2.6616 H 1 noname 0.0250 30 H8 2.2864 2.6247 5.9987 H 1 noname 0.0626 31 H9 -1.6545 1.6757 4.8716 H 1 noname 0.0626 32 H10 -3.1065 6.0906 0.0946 H 1 noname 0.0642 33 H11 0.1054 4.5356 -3.2493 H 1 noname 0.0630 34 H12 1.5044 3.2377 8.2017 H 1 noname 0.0622 35 H13 -2.4295 2.2917 7.0767 H 1 noname 0.0622 36 H14 -3.2276 6.9016 -2.2002 H 1 noname 0.0623 37 H15 -1.6366 6.1317 -3.8582 H 1 noname 0.0622 38 H16 -0.8526 3.0727 8.7458 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 23 1 7 4 7 1 8 4 24 1 9 5 8 1 10 5 9 2 11 6 9 1 12 7 10 1 13 7 11 1 14 7 25 1 15 8 12 1 16 8 26 1 17 9 13 1 18 10 14 2 19 10 15 1 20 11 27 1 21 11 28 1 22 11 29 1 23 12 16 1 24 12 13 2 25 13 17 1 26 14 18 1 27 14 30 1 28 15 19 2 29 15 31 1 30 16 20 2 31 16 32 1 32 17 21 2 33 17 33 1 34 18 22 2 35 18 34 1 36 19 22 1 37 19 35 1 38 20 21 1 39 20 36 1 40 21 37 1 41 22 38 1 @SUBSTRUCTURE 1 noname 1