@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442171 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 9.7972 -4.7152 3.2291 O.2 1 noname -0.2730 2 C1 9.9182 -5.7862 3.8672 C.2 1 noname 0.1354 3 N1 9.1201 -6.8702 3.6022 N.3 1 noname -0.1293 4 C2 10.9662 -5.8052 4.9083 C.3 1 noname 0.0484 5 C3 8.1240 -6.9542 2.6812 C.2 1 noname -0.0095 6 C4 9.2361 -8.1062 4.3143 C.3 1 noname 0.0150 7 C5 10.6521 -4.8901 6.0253 C.2 1 noname -0.0162 8 C6 7.5280 -8.2122 2.7423 C.2 1 noname -0.0215 9 C7 7.6560 -6.0142 1.7413 C.2 1 noname -0.0274 10 C8 8.1520 -9.0462 3.7553 C.3 1 noname -0.0125 11 C9 11.4511 -3.7600 6.2874 C.2 1 noname 0.0040 12 C10 9.5520 -5.1301 6.8734 C.2 1 noname -0.0345 13 C11 6.4639 -8.5671 1.8983 C.2 1 noname -0.0288 14 C12 6.5899 -6.3561 0.8883 C.2 1 noname -0.0335 15 N2 11.1510 -2.9380 7.3234 N.2 1 noname -0.2523 16 C13 9.2650 -4.2610 7.9385 C.2 1 noname -0.0249 17 C14 5.9708 -7.6271 0.9653 C.2 1 noname -0.0367 18 C15 10.0939 -3.1489 8.1465 C.2 1 noname -0.0026 19 C16 4.9117 -7.9601 0.0873 C.2 1 noname -0.0097 20 C17 3.7076 -8.6230 0.3424 C.2 1 noname -0.0223 21 C18 4.8917 -7.6910 -1.2845 C.2 1 noname -0.0999 22 C19 3.0666 -9.1150 1.4945 C.2 1 noname 0.0449 23 C20 3.0386 -8.7550 -0.8715 C.2 1 noname 0.0926 24 N3 3.7696 -8.1830 -1.8425 N.3 1 noname -0.0141 25 N4 1.8645 -9.7290 1.3555 N.2 1 noname -0.2686 26 N5 3.5605 -8.9800 2.7326 N.3 1 noname -0.1120 27 N6 1.8365 -9.3700 -0.9654 N.2 1 noname -0.2564 28 C21 3.4136 -8.1129 -3.2155 C.3 1 noname -0.0570 29 C22 1.2514 -9.8690 0.1515 C.2 1 noname 0.0496 30 H1 11.9061 -5.5171 4.4333 H 1 noname 0.0411 31 H2 11.1021 -6.8062 5.3143 H 1 noname 0.0411 32 H3 10.2220 -8.5482 4.1523 H 1 noname 0.0443 33 H4 9.0710 -7.9522 5.3813 H 1 noname 0.0443 34 H5 8.0779 -5.0891 1.6683 H 1 noname 0.0639 35 H6 7.4339 -9.3212 4.5304 H 1 noname 0.0330 36 H7 8.5969 -9.9362 3.3083 H 1 noname 0.0330 37 H8 12.2590 -3.5540 5.6984 H 1 noname 0.0842 38 H9 8.9540 -5.9421 6.7154 H 1 noname 0.0626 39 H10 6.0638 -9.5041 1.9604 H 1 noname 0.0632 40 H11 6.2608 -5.6630 0.2133 H 1 noname 0.0629 41 H12 8.4669 -4.4350 8.5496 H 1 noname 0.0638 42 H13 9.9048 -2.5039 8.9136 H 1 noname 0.0839 43 H14 5.6337 -7.2139 -1.7985 H 1 noname 0.0798 44 H15 3.0655 -9.3369 3.4866 H 1 noname 0.1258 45 H16 4.3945 -8.5119 2.8796 H 1 noname 0.1258 46 H17 4.1825 -7.5949 -3.7925 H 1 noname 0.0436 47 H18 3.2935 -9.1209 -3.6145 H 1 noname 0.0436 48 H19 2.4715 -7.5729 -3.3225 H 1 noname 0.0436 49 H20 0.3474 -10.3369 0.0896 H 1 noname 0.1062 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 30 1 8 4 31 1 9 5 8 2 10 5 9 1 11 6 10 1 12 6 32 1 13 6 33 1 14 7 11 2 15 7 12 1 16 8 13 1 17 8 10 1 18 9 14 2 19 9 34 1 20 10 35 1 21 10 36 1 22 11 15 1 23 11 37 1 24 12 16 2 25 12 38 1 26 13 17 2 27 13 39 1 28 14 17 1 29 14 40 1 30 15 18 2 31 16 18 1 32 16 41 1 33 17 19 1 34 18 42 1 35 19 20 1 36 19 21 2 37 20 22 2 38 20 23 1 39 21 24 1 40 21 43 1 41 22 25 1 42 22 26 1 43 23 27 2 44 23 24 1 45 24 28 1 46 25 29 2 47 26 44 1 48 26 45 1 49 27 29 1 50 28 46 1 51 28 47 1 52 28 48 1 53 29 49 1 @SUBSTRUCTURE 1 noname 1