@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441537 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 2.4669 -5.9984 1.2329 O.2 1 noname -0.2808 2 C1 3.5909 -5.5294 0.9459 C.2 1 noname 0.0648 3 N1 3.6859 -4.2072 0.6299 N.3 1 noname 0.0143 4 C2 4.7519 -6.3403 0.9469 C.2 1 noname 0.0637 5 C3 4.8719 -3.6161 0.3059 C.2 1 noname -0.0813 6 N2 4.6879 -7.6574 1.2560 N.2 1 noname -0.2183 7 C4 5.9940 -5.7483 0.6170 C.2 1 noname 0.0277 8 C5 6.0509 -4.3691 0.2920 C.2 1 noname -0.0152 9 C6 5.7829 -8.4544 1.2671 C.2 1 noname 0.0910 10 C7 7.1240 -6.5903 0.6330 C.2 1 noname 0.0628 11 N3 6.9769 -7.8993 0.9521 N.2 1 noname -0.2165 12 N4 5.6898 -9.7785 1.5802 N.3 1 noname -0.0600 13 N5 8.3571 -6.1182 0.3310 N.3 1 noname -0.2237 14 C8 4.4317 -10.3705 1.9202 C.3 1 noname 0.0289 15 C9 6.8639 -10.5925 1.5612 C.3 1 noname -0.0054 16 C10 9.5351 -6.9232 0.3301 C.3 1 noname 0.0296 17 C11 3.9697 -9.9414 3.3213 C.3 1 noname 0.0564 18 C12 10.7621 -6.1551 -0.1918 C.3 1 noname 0.0672 19 C13 9.9741 -7.2661 1.7632 C.3 1 noname -0.0307 20 O2 2.7755 -10.6334 3.6584 O.3 1 noname -0.3949 21 C14 10.5471 -5.4680 -1.3579 C.1 1 noname 0.0647 22 C15 11.1571 -5.2530 0.9882 C.3 1 noname -0.0350 23 C16 10.7840 -6.0530 2.2452 C.3 1 noname -0.0497 24 N6 10.3620 -4.8909 -2.3329 N.1 1 noname -0.1945 25 H1 2.8788 -3.6701 0.6369 H 1 noname 0.1368 26 H2 4.8969 -2.6220 0.0749 H 1 noname 0.0754 27 H3 6.9349 -3.9190 0.0500 H 1 noname 0.0641 28 H4 8.4430 -5.1861 0.0801 H 1 noname 0.1500 29 H5 3.6736 -10.0894 1.1862 H 1 noname 0.0459 30 H6 4.5097 -11.4585 1.9132 H 1 noname 0.0459 31 H7 6.6398 -11.6205 1.8453 H 1 noname 0.0399 32 H8 7.2948 -10.5954 0.5582 H 1 noname 0.0399 33 H9 7.5999 -10.1954 2.2633 H 1 noname 0.0399 34 H10 9.3800 -7.8312 -0.2568 H 1 noname 0.0556 35 H11 4.7426 -10.1843 4.0504 H 1 noname 0.0577 36 H12 3.7766 -8.8683 3.3424 H 1 noname 0.0577 37 H13 11.5671 -6.8711 -0.3638 H 1 noname 0.0484 38 H14 10.6191 -8.1451 1.7392 H 1 noname 0.0290 39 H15 9.1240 -7.4561 2.4193 H 1 noname 0.0290 40 H16 2.4115 -10.4063 4.5405 H 1 noname 0.2100 41 H17 10.5861 -4.3219 0.9772 H 1 noname 0.0281 42 H18 12.2251 -5.0329 0.9702 H 1 noname 0.0281 43 H19 10.1769 -5.4370 2.9093 H 1 noname 0.0268 44 H20 11.6811 -6.3860 2.7693 H 1 noname 0.0268 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 25 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 26 1 10 6 9 1 11 7 10 2 12 7 8 1 13 8 27 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 28 1 22 14 17 1 23 14 29 1 24 14 30 1 25 15 31 1 26 15 32 1 27 15 33 1 28 16 18 1 29 16 19 1 30 16 34 1 31 17 20 1 32 17 35 1 33 17 36 1 34 18 21 1 35 18 22 1 36 18 37 1 37 19 23 1 38 19 38 1 39 19 39 1 40 20 40 1 41 21 24 3 42 22 23 1 43 22 41 1 44 22 42 1 45 23 43 1 46 23 44 1 @SUBSTRUCTURE 1 noname 1