@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441538 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 2.5649 -6.0214 1.5030 O.2 1 noname -0.2808 2 C1 3.6759 -5.5634 1.1560 C.2 1 noname 0.0648 3 N1 3.7808 -4.2293 0.8921 N.3 1 noname 0.0143 4 C2 4.8148 -6.3963 1.0391 C.2 1 noname 0.0638 5 C3 4.9548 -3.6483 0.5131 C.2 1 noname -0.0813 6 N2 4.7448 -7.7233 1.3031 N.2 1 noname -0.2177 7 C4 6.0428 -5.8163 0.6441 C.2 1 noname 0.0281 8 C5 6.1097 -4.4253 0.3771 C.2 1 noname -0.0152 9 C6 5.8187 -8.5433 1.2082 C.2 1 noname 0.0912 10 C7 7.1508 -6.6812 0.5442 C.2 1 noname 0.0629 11 N3 6.9987 -7.9972 0.8282 N.2 1 noname -0.2159 12 N4 5.7187 -9.8732 1.4952 N.3 1 noname -0.0564 13 N5 8.3647 -6.2172 0.1702 N.3 1 noname -0.2237 14 C8 6.8476 -10.7522 1.4462 C.3 1 noname 0.0296 15 C9 4.4846 -10.4772 1.8933 C.3 1 noname 0.0296 16 C10 9.5327 -7.0292 0.0582 C.3 1 noname 0.0296 17 C11 7.0266 -11.4112 2.8223 C.3 1 noname 0.0600 18 C12 4.6686 -11.1351 3.2683 C.3 1 noname 0.0600 19 C13 10.7306 -6.2231 -0.4736 C.3 1 noname 0.0672 20 C14 10.0497 -7.4531 1.4403 C.3 1 noname -0.0307 21 O2 5.7965 -12.0091 3.2304 O.3 1 noname -0.3786 22 C15 10.4626 -5.4821 -1.5956 C.1 1 noname 0.0647 23 C16 11.1576 -5.3751 0.7363 C.3 1 noname -0.0350 24 C17 10.8226 -6.2341 1.9663 C.3 1 noname -0.0497 25 N6 10.2326 -4.8600 -2.5315 N.1 1 noname -0.1945 26 H1 2.9898 -3.6763 0.9811 H 1 noname 0.1368 27 H2 4.9887 -2.6453 0.3282 H 1 noname 0.0754 28 H3 6.9857 -3.9842 0.0942 H 1 noname 0.0641 29 H4 8.4467 -5.2762 -0.0476 H 1 noname 0.1500 30 H5 6.6596 -11.5301 0.7043 H 1 noname 0.0459 31 H6 7.7756 -10.2411 1.1823 H 1 noname 0.0459 32 H7 3.6616 -9.7642 1.9553 H 1 noname 0.0459 33 H8 4.2176 -11.2472 1.1673 H 1 noname 0.0459 34 H9 9.3416 -7.8991 -0.5746 H 1 noname 0.0556 35 H10 7.7996 -12.1781 2.7633 H 1 noname 0.0580 36 H11 7.3255 -10.6571 3.5513 H 1 noname 0.0580 37 H12 4.8286 -10.3631 4.0224 H 1 noname 0.0580 38 H13 3.7745 -11.7051 3.5234 H 1 noname 0.0580 39 H14 11.5366 -6.9191 -0.7096 H 1 noname 0.0484 40 H15 10.7356 -8.2941 1.3233 H 1 noname 0.0290 41 H16 9.2436 -7.7321 2.1193 H 1 noname 0.0290 42 H17 10.5826 -4.4470 0.7863 H 1 noname 0.0281 43 H18 12.2236 -5.1500 0.6964 H 1 noname 0.0281 44 H19 11.7326 -6.5540 2.4754 H 1 noname 0.0268 45 H20 10.1946 -5.6650 2.6534 H 1 noname 0.0268 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 26 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 27 1 10 6 9 1 11 7 10 2 12 7 8 1 13 8 28 1 14 9 11 2 15 9 12 1 16 10 13 1 17 10 11 1 18 12 14 1 19 12 15 1 20 13 16 1 21 13 29 1 22 14 17 1 23 14 30 1 24 14 31 1 25 15 18 1 26 15 32 1 27 15 33 1 28 16 19 1 29 16 20 1 30 16 34 1 31 17 21 1 32 17 35 1 33 17 36 1 34 18 21 1 35 18 37 1 36 18 38 1 37 19 22 1 38 19 23 1 39 19 39 1 40 20 24 1 41 20 40 1 42 20 41 1 43 22 25 3 44 23 24 1 45 23 42 1 46 23 43 1 47 24 44 1 48 24 45 1 @SUBSTRUCTURE 1 noname 1