@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444255 62 64 1 SMALL USER_CHARGES @ATOM 1 O1 37.0216 -11.6596 3.2700 O.2 1 noname -0.2908 2 C1 36.5065 -10.8616 2.4520 C.2 1 noname 0.0257 3 N1 37.1055 -9.6255 2.3451 N.3 1 noname -0.0644 4 C2 35.3864 -11.3315 1.7121 C.2 1 noname 0.0006 5 C3 37.9204 -9.1144 3.4091 C.3 1 noname 0.0076 6 C4 37.0834 -8.8244 1.1531 C.3 1 noname 0.0076 7 C5 34.3663 -10.5024 1.1871 C.2 1 noname 0.0744 8 C6 35.2064 -12.7165 1.5121 C.2 1 noname 0.0463 9 C7 39.3734 -8.9423 2.9452 C.3 1 noname -0.0246 10 C8 38.5104 -8.6123 0.6221 C.3 1 noname -0.0246 11 N2 33.3553 -11.0414 0.4651 N.2 1 noname -0.2377 12 N3 34.3213 -9.1763 1.4552 N.3 1 noname -0.0934 13 N4 34.1733 -13.1935 0.7801 N.2 1 noname -0.2609 14 C9 39.4144 -8.0273 1.7152 C.3 1 noname 0.0064 15 C10 33.2522 -12.3694 0.2392 C.2 1 noname 0.0930 16 C11 33.3352 -8.2862 0.9492 C.3 1 noname 0.0129 17 N5 40.7864 -7.9222 1.2202 N.3 1 noname -0.3276 18 N6 32.2512 -12.8834 -0.4977 N.3 1 noname -0.0674 19 C12 33.5052 -8.0742 -0.5687 C.3 1 noname -0.0349 20 C13 33.4892 -6.9402 1.6793 C.3 1 noname -0.0349 21 C14 31.2451 -12.0783 -1.0917 C.3 1 noname 0.0029 22 C15 32.4791 -7.0561 -1.0887 C.3 1 noname -0.0255 23 C16 32.4621 -5.9221 1.1614 C.3 1 noname -0.0255 24 C17 30.2660 -12.9503 -1.8927 C.3 1 noname -0.0404 25 C18 32.6291 -5.7170 -0.3516 C.3 1 noname 0.0542 26 C19 30.9680 -13.6273 -3.0807 C.3 1 noname -0.0549 27 O2 31.6400 -4.8100 -0.8185 O.3 1 noname -0.3930 28 C20 29.9679 -14.4612 -3.8906 C.3 1 noname -0.0653 29 H1 37.9124 -9.7584 4.2902 H 1 noname 0.0436 30 H2 37.5304 -8.1393 3.7082 H 1 noname 0.0436 31 H3 36.5234 -9.2904 0.3431 H 1 noname 0.0436 32 H4 36.6394 -7.8523 1.3761 H 1 noname 0.0436 33 H5 35.8804 -13.3835 1.8922 H 1 noname 0.0849 34 H6 39.9604 -8.4993 3.7502 H 1 noname 0.0295 35 H7 39.7894 -9.9193 2.6932 H 1 noname 0.0295 36 H8 38.9134 -9.5723 0.2941 H 1 noname 0.0295 37 H9 38.4804 -7.9313 -0.2288 H 1 noname 0.0295 38 H10 34.9973 -8.8103 2.0462 H 1 noname 0.1299 39 H11 39.0554 -7.0332 1.9892 H 1 noname 0.0463 40 H12 32.3382 -8.6822 1.1553 H 1 noname 0.0468 41 H13 40.7684 -7.2691 0.4332 H 1 noname 0.1186 42 H14 41.3344 -7.4781 1.9603 H 1 noname 0.1186 43 H15 32.2211 -13.8434 -0.6297 H 1 noname 0.1312 44 H16 34.5132 -7.7101 -0.7756 H 1 noname 0.0283 45 H17 33.3562 -9.0172 -1.0947 H 1 noname 0.0283 46 H18 34.4952 -6.5481 1.5184 H 1 noname 0.0283 47 H19 33.3332 -7.0891 2.7484 H 1 noname 0.0283 48 H20 31.7000 -11.3442 -1.7607 H 1 noname 0.0433 49 H21 30.6910 -11.5512 -0.3126 H 1 noname 0.0433 50 H22 32.6371 -6.8991 -2.1557 H 1 noname 0.0293 51 H23 31.4720 -7.4461 -0.9326 H 1 noname 0.0293 52 H24 32.6091 -4.9710 1.6734 H 1 noname 0.0293 53 H25 31.4550 -6.2851 1.3704 H 1 noname 0.0293 54 H26 29.4610 -12.3172 -2.2676 H 1 noname 0.0279 55 H27 29.8400 -13.7113 -1.2366 H 1 noname 0.0279 56 H28 33.6171 -5.3000 -0.5546 H 1 noname 0.0600 57 H29 31.7610 -14.2793 -2.7156 H 1 noname 0.0264 58 H30 31.4030 -12.8642 -3.7276 H 1 noname 0.0264 59 H31 31.6750 -3.9239 -0.4015 H 1 noname 0.2104 60 H32 29.1758 -13.8182 -4.2746 H 1 noname 0.0230 61 H33 29.5328 -15.2332 -3.2566 H 1 noname 0.0230 62 H34 30.4849 -14.9332 -4.7276 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 29 1 10 5 30 1 11 6 10 1 12 6 31 1 13 6 32 1 14 7 11 1 15 7 12 1 16 8 13 2 17 8 33 1 18 9 14 1 19 9 34 1 20 9 35 1 21 10 14 1 22 10 36 1 23 10 37 1 24 11 15 2 25 12 16 1 26 12 38 1 27 13 15 1 28 14 17 1 29 14 39 1 30 15 18 1 31 16 19 1 32 16 20 1 33 16 40 1 34 17 41 1 35 17 42 1 36 18 21 1 37 18 43 1 38 19 22 1 39 19 44 1 40 19 45 1 41 20 23 1 42 20 46 1 43 20 47 1 44 21 24 1 45 21 48 1 46 21 49 1 47 22 25 1 48 22 50 1 49 22 51 1 50 23 25 1 51 23 52 1 52 23 53 1 53 24 26 1 54 24 54 1 55 24 55 1 56 25 27 1 57 25 56 1 58 26 28 1 59 26 57 1 60 26 58 1 61 27 59 1 62 28 60 1 63 28 61 1 64 28 62 1 @SUBSTRUCTURE 1 noname 1