@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442324 45 49 1 SMALL USER_CHARGES @ATOM 1 O1 17.8009 -1.0461 3.6648 O.3 1 noname -0.2764 2 C1 16.7058 -1.6880 3.1618 C.2 1 noname 0.0089 3 C2 17.8528 -0.5551 5.0078 C.3 1 noname 0.0423 4 C3 15.5418 -1.9610 3.9069 C.2 1 noname -0.0224 5 C4 16.7598 -2.0940 1.8189 C.2 1 noname -0.0224 6 C5 14.4567 -2.6279 3.3129 C.2 1 noname -0.0240 7 C6 15.6727 -2.7589 1.2260 C.2 1 noname -0.0240 8 C7 14.4927 -3.0389 1.9590 C.2 1 noname -0.0417 9 C8 13.3687 -3.7098 1.3870 C.2 1 noname 0.0155 10 N1 12.3607 -4.1178 2.2021 N.2 1 noname -0.2405 11 C9 13.2296 -3.9828 0.0071 C.2 1 noname -0.0151 12 C10 11.2446 -4.7587 1.7801 C.2 1 noname 0.0211 13 C11 12.0946 -4.6527 -0.4937 C.2 1 noname -0.0146 14 C12 11.0676 -5.0467 0.3991 C.2 1 noname 0.0037 15 C13 10.2456 -5.1477 2.6891 C.2 1 noname -0.0044 16 C14 12.0336 -4.9297 -1.9507 C.3 1 noname -0.0120 17 C15 9.8816 -5.7026 -0.0227 C.2 1 noname -0.0272 18 C16 9.0936 -5.7986 2.2592 C.2 1 noname -0.0819 19 C17 10.1436 -5.0116 4.0671 C.2 1 noname -0.0271 20 N2 12.1935 -6.3166 -2.2536 N.3 1 noname -0.0430 21 C18 8.8885 -6.0846 0.9022 C.2 1 noname -0.0397 22 N3 8.3175 -6.0536 3.3242 N.3 1 noname -0.0761 23 C19 8.9285 -5.5885 4.4292 C.2 1 noname -0.1091 24 C20 13.2605 -7.0846 -1.9606 C.2 1 noname -0.0479 25 C21 11.3295 -7.0926 -2.9236 C.2 1 noname -0.0705 26 N4 13.0884 -8.3375 -2.4156 N.2 1 noname -0.2420 27 C22 11.8894 -8.3566 -3.0155 C.2 1 noname 0.0083 28 H1 18.8207 -0.0830 5.1718 H 1 noname 0.0535 29 H2 17.0667 0.1839 5.1708 H 1 noname 0.0535 30 H3 17.7378 -1.3780 5.7158 H 1 noname 0.0535 31 H4 15.4787 -1.6780 4.8839 H 1 noname 0.0650 32 H5 17.5977 -1.9069 1.2670 H 1 noname 0.0650 33 H6 13.6297 -2.8059 3.8850 H 1 noname 0.0630 34 H7 15.7637 -3.0399 0.2510 H 1 noname 0.0630 35 H8 13.9546 -3.6967 -0.6498 H 1 noname 0.0649 36 H9 12.8255 -4.3886 -2.4746 H 1 noname 0.0523 37 H10 11.0835 -4.5586 -2.3416 H 1 noname 0.0523 38 H11 9.7255 -5.9046 -1.0087 H 1 noname 0.0630 39 H12 10.8235 -4.5766 4.6912 H 1 noname 0.0643 40 H13 8.0395 -6.5565 0.5903 H 1 noname 0.0642 41 H14 7.4575 -6.5006 3.3003 H 1 noname 0.1522 42 H15 8.5614 -5.6495 5.3792 H 1 noname 0.0789 43 H16 14.0894 -6.7616 -1.4596 H 1 noname 0.1015 44 H17 10.4235 -6.8076 -3.2975 H 1 noname 0.0808 45 H18 11.4634 -9.1655 -3.4695 H 1 noname 0.0853 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 28 1 6 3 29 1 7 3 30 1 8 4 6 1 9 4 31 1 10 5 7 2 11 5 32 1 12 6 8 2 13 6 33 1 14 7 8 1 15 7 34 1 16 8 9 1 17 9 10 2 18 9 11 1 19 10 12 1 20 11 13 2 21 11 35 1 22 12 14 1 23 12 15 2 24 13 16 1 25 13 14 1 26 14 17 2 27 15 18 1 28 15 19 1 29 16 20 1 30 16 36 1 31 16 37 1 32 17 21 1 33 17 38 1 34 18 22 1 35 18 21 2 36 19 23 2 37 19 39 1 38 20 24 1 39 20 25 1 40 21 40 1 41 22 23 1 42 22 41 1 43 23 42 1 44 24 26 2 45 24 43 1 46 25 27 2 47 25 44 1 48 26 27 1 49 27 45 1 @SUBSTRUCTURE 1 noname 1