@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440473 60 62 1 SMALL USER_CHARGES @ATOM 1 S1 11.4985 -10.4166 -1.0741 S 1 noname -0.1233 2 O1 10.7494 -10.2516 0.3189 O.2 1 noname -0.1989 3 O2 10.7984 -10.7846 -2.4541 O.2 1 noname -0.1989 4 N1 12.0704 -8.8475 -1.2741 N.3 1 noname -0.0001 5 C1 12.9165 -11.3986 -0.8361 C.2 1 noname -0.0020 6 C2 12.6434 -8.4285 -2.4961 C.3 1 noname 0.0367 7 C3 13.3775 -12.3116 -1.8041 C.2 1 noname 0.0133 8 C4 13.6145 -11.2726 0.3749 C.2 1 noname 0.0133 9 C5 12.9704 -6.9294 -2.4560 C.3 1 noname 0.0570 10 C6 14.5385 -13.0816 -1.5680 C.2 1 noname -0.0288 11 C7 14.7825 -12.0126 0.5950 C.2 1 noname -0.0288 12 O3 13.8774 -6.6423 -1.3980 O.3 1 noname -0.3949 13 C8 15.2894 -12.9036 -0.3859 C.2 1 noname 0.0013 14 N2 16.4674 -13.5935 -0.2198 N.3 1 noname 0.0450 15 C9 17.5254 -13.1865 0.5391 C.2 1 noname 0.1317 16 N3 17.6014 -11.8884 0.8832 N.2 1 noname -0.2042 17 N4 18.5664 -13.9774 0.8872 N.2 1 noname -0.2212 18 C10 18.6313 -11.3313 1.5443 C.2 1 noname 0.1661 19 C11 19.6234 -13.5004 1.5983 C.2 1 noname 0.1478 20 O4 18.5713 -9.9832 1.7483 O.3 1 noname -0.2084 21 C12 19.7263 -12.1293 1.9533 C.2 1 noname 0.0863 22 N5 20.5423 -14.4154 1.9414 N.3 1 noname -0.0770 23 C13 17.4362 -9.2651 1.2433 C.3 1 noname 0.0581 24 N6 20.8003 -11.5822 2.6214 N.2 1 noname 0.1572 25 C14 17.5952 -7.7601 1.4884 C.3 1 noname -0.0172 26 O5 20.7992 -10.4021 2.8915 O.2 1 noname -0.2195 27 N7 21.8123 -12.2892 2.9605 N.3 1 noname -0.0937 28 C15 16.3401 -7.0140 0.9974 C.3 1 noname -0.0482 29 C16 17.8101 -7.5090 2.9895 C.3 1 noname -0.0482 30 C17 22.8163 -11.9271 3.5526 C.1 1 noname 0.0469 31 C18 16.4711 -5.5089 1.2735 C.3 1 noname -0.0529 32 C19 17.9461 -6.0059 3.2646 C.3 1 noname -0.0529 33 N8 23.7603 -11.5871 4.1096 N.1 1 noname -0.3117 34 C20 16.6980 -5.2558 2.7726 C.3 1 noname -0.0533 35 H1 11.9854 -8.2154 -0.5430 H 1 noname 0.1443 36 H2 13.5564 -8.9955 -2.6780 H 1 noname 0.0466 37 H3 11.9404 -8.6174 -3.3081 H 1 noname 0.0466 38 H4 12.8724 -12.4115 -2.6861 H 1 noname 0.0639 39 H5 13.2674 -10.6385 1.0960 H 1 noname 0.0639 40 H6 13.4224 -6.6363 -3.4040 H 1 noname 0.0577 41 H7 12.0513 -6.3583 -2.3110 H 1 noname 0.0577 42 H8 14.8604 -13.7316 -2.2890 H 1 noname 0.0639 43 H9 15.2565 -11.9105 1.4931 H 1 noname 0.0639 44 H10 14.1434 -5.7002 -1.3399 H 1 noname 0.2100 45 H11 16.5944 -14.3975 -0.7438 H 1 noname 0.1373 46 H12 21.3173 -14.1633 2.4644 H 1 noname 0.1259 47 H13 20.4203 -15.3404 1.6814 H 1 noname 0.1259 48 H14 16.5341 -9.6201 1.7504 H 1 noname 0.0575 49 H15 17.3432 -9.4341 0.1674 H 1 noname 0.0575 50 H16 18.4662 -7.4050 0.9334 H 1 noname 0.0326 51 H17 16.2180 -7.1730 -0.0745 H 1 noname 0.0270 52 H18 15.4570 -7.4000 1.5125 H 1 noname 0.0270 53 H19 18.7201 -8.0149 3.3146 H 1 noname 0.0270 54 H20 16.9651 -7.9090 3.5506 H 1 noname 0.0270 55 H21 15.5560 -5.0029 0.9605 H 1 noname 0.0267 56 H22 17.3130 -5.1069 0.7065 H 1 noname 0.0267 57 H23 18.0630 -5.8498 4.3377 H 1 noname 0.0267 58 H24 18.8281 -5.6238 2.7486 H 1 noname 0.0267 59 H25 16.8340 -4.1878 2.9426 H 1 noname 0.0266 60 H26 15.8260 -5.5968 3.3347 H 1 noname 0.0266 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 35 1 7 5 7 2 8 5 8 1 9 6 9 1 10 6 36 1 11 6 37 1 12 7 10 1 13 7 38 1 14 8 11 2 15 8 39 1 16 9 12 1 17 9 40 1 18 9 41 1 19 10 13 2 20 10 42 1 21 11 13 1 22 11 43 1 23 12 44 1 24 13 14 1 25 14 15 1 26 14 45 1 27 15 16 2 28 15 17 1 29 16 18 1 30 17 19 2 31 18 20 1 32 18 21 2 33 19 22 1 34 19 21 1 35 20 23 1 36 21 24 1 37 22 46 1 38 22 47 1 39 23 25 1 40 23 48 1 41 23 49 1 42 24 26 2 43 24 27 1 44 25 28 1 45 25 29 1 46 25 50 1 47 27 30 1 48 28 31 1 49 28 51 1 50 28 52 1 51 29 32 1 52 29 53 1 53 29 54 1 54 30 33 3 55 31 34 1 56 31 55 1 57 31 56 1 58 32 34 1 59 32 57 1 60 32 58 1 61 34 59 1 62 34 60 1 @SUBSTRUCTURE 1 noname 1