@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444270 73 76 1 SMALL USER_CHARGES @ATOM 1 S1 12.2913 -16.3194 7.9094 S 1 noname -0.1151 2 O1 13.6193 -16.4494 7.0455 O.2 1 noname -0.1974 3 O2 11.9723 -17.3133 9.1105 O.2 1 noname -0.1974 4 N1 12.1883 -14.7534 8.5345 N.3 1 noname 0.0109 5 C1 11.0073 -16.5383 6.7605 C.2 1 noname 0.0183 6 C2 13.0893 -13.7314 8.1355 C.3 1 noname 0.0401 7 C3 11.2303 -14.4383 9.5325 C.3 1 noname 0.0401 8 C4 10.3873 -15.4353 6.1476 C.2 1 noname 0.0207 9 C5 10.5963 -17.8373 6.4195 C.2 1 noname 0.0207 10 C6 13.8192 -13.2093 9.3825 C.3 1 noname 0.0609 11 C7 11.9682 -13.9143 10.7736 C.3 1 noname 0.0609 12 C8 9.3633 -15.6303 5.2046 C.2 1 noname -0.0112 13 C9 9.5753 -18.0302 5.4746 C.2 1 noname -0.0112 14 O3 12.8642 -12.8693 10.3886 O.3 1 noname -0.3785 15 C10 8.9442 -16.9342 4.8517 C.2 1 noname 0.0077 16 N2 7.9752 -17.2552 3.9438 N.3 1 noname -0.1330 17 C11 7.1812 -16.4461 3.1818 C.2 1 noname 0.0958 18 O4 7.2681 -15.2011 3.2799 O.2 1 noname -0.2732 19 C12 6.2491 -17.0110 2.2669 C.2 1 noname 0.0015 20 C13 5.3921 -16.2410 1.4400 C.2 1 noname 0.0799 21 C14 6.1321 -18.4110 2.1250 C.2 1 noname 0.0521 22 N3 4.5371 -16.8580 0.5890 N.2 1 noname -0.2371 23 N4 5.3790 -14.8860 1.4680 N.3 1 noname -0.0930 24 N5 5.2580 -18.9629 1.2530 N.2 1 noname -0.2602 25 C15 4.4580 -18.2009 0.4791 C.2 1 noname 0.0983 26 C16 4.5390 -14.0760 0.6541 C.3 1 noname 0.0129 27 N6 3.6050 -18.7878 -0.3798 N.3 1 noname -0.0670 28 C17 4.9939 -14.1019 -0.8187 C.3 1 noname -0.0349 29 C18 4.5970 -12.6330 1.1862 C.3 1 noname -0.0349 30 C19 2.7459 -18.0438 -1.2287 C.3 1 noname 0.0032 31 C20 4.1149 -13.1749 -1.6727 C.3 1 noname -0.0255 32 C21 3.7119 -11.7079 0.3362 C.3 1 noname -0.0255 33 C22 1.9039 -18.9997 -2.0826 C.3 1 noname -0.0316 34 C23 4.1639 -11.7379 -1.1316 C.3 1 noname 0.0542 35 C24 0.9799 -18.2027 -3.0216 C.3 1 noname 0.0446 36 O5 3.3048 -10.9158 -1.9076 O.3 1 noname -0.3930 37 C25 0.1028 -19.1137 -3.9025 C.3 1 noname 0.3888 38 F1 -0.6891 -18.3376 -4.7105 F 1 noname -0.1711 39 F2 0.8828 -19.9136 -4.6994 F 1 noname -0.1711 40 F3 -0.7091 -19.9026 -3.1275 F 1 noname -0.1711 41 H1 13.8162 -14.1053 7.4166 H 1 noname 0.0469 42 H2 12.5272 -12.9153 7.6796 H 1 noname 0.0469 43 H3 10.5602 -13.6633 9.1575 H 1 noname 0.0469 44 H4 10.6443 -15.3183 9.7966 H 1 noname 0.0469 45 H5 10.6822 -14.4883 6.3836 H 1 noname 0.0639 46 H6 11.0452 -18.6422 6.8566 H 1 noname 0.0639 47 H7 14.4042 -12.3273 9.1216 H 1 noname 0.0580 48 H8 14.4881 -13.9833 9.7616 H 1 noname 0.0580 49 H9 11.2472 -13.5283 11.4936 H 1 noname 0.0580 50 H10 12.5321 -14.7272 11.2326 H 1 noname 0.0580 51 H11 8.9382 -14.8082 4.7807 H 1 noname 0.0639 52 H12 9.2942 -18.9832 5.2377 H 1 noname 0.0639 53 H13 7.8371 -18.2051 3.8228 H 1 noname 0.1374 54 H14 6.7100 -19.0409 2.6800 H 1 noname 0.0849 55 H15 5.9630 -14.4370 2.0991 H 1 noname 0.1299 56 H16 3.5070 -14.4279 0.7242 H 1 noname 0.0468 57 H17 3.5830 -19.7567 -0.4197 H 1 noname 0.1312 58 H18 6.0329 -13.7749 -0.8857 H 1 noname 0.0283 59 H19 4.9179 -15.1139 -1.2147 H 1 noname 0.0283 60 H20 5.6259 -12.2729 1.1572 H 1 noname 0.0283 61 H21 4.2429 -12.6139 2.2172 H 1 noname 0.0283 62 H22 2.0829 -17.4198 -0.6257 H 1 noname 0.0433 63 H23 3.3419 -17.4058 -1.8846 H 1 noname 0.0433 64 H24 4.4749 -13.1838 -2.7016 H 1 noname 0.0293 65 H25 3.0859 -13.5359 -1.6546 H 1 noname 0.0293 66 H26 3.7889 -10.6889 0.7173 H 1 noname 0.0293 67 H27 2.6739 -12.0349 0.4043 H 1 noname 0.0293 68 H28 2.5669 -19.6307 -2.6756 H 1 noname 0.0283 69 H29 1.3009 -19.6297 -1.4266 H 1 noname 0.0283 70 H30 5.1838 -11.3578 -1.2056 H 1 noname 0.0600 71 H31 0.3328 -17.5627 -2.4185 H 1 noname 0.0359 72 H32 1.5928 -17.5697 -3.6645 H 1 noname 0.0359 73 H33 3.2867 -9.9757 -1.6315 H 1 noname 0.2104 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 41 1 11 6 42 1 12 7 11 1 13 7 43 1 14 7 44 1 15 8 12 1 16 8 45 1 17 9 13 2 18 9 46 1 19 10 14 1 20 10 47 1 21 10 48 1 22 11 14 1 23 11 49 1 24 11 50 1 25 12 15 2 26 12 51 1 27 13 15 1 28 13 52 1 29 15 16 1 30 16 17 1 31 16 53 1 32 17 18 2 33 17 19 1 34 19 20 2 35 19 21 1 36 20 22 1 37 20 23 1 38 21 24 2 39 21 54 1 40 22 25 2 41 23 26 1 42 23 55 1 43 24 25 1 44 25 27 1 45 26 28 1 46 26 29 1 47 26 56 1 48 27 30 1 49 27 57 1 50 28 31 1 51 28 58 1 52 28 59 1 53 29 32 1 54 29 60 1 55 29 61 1 56 30 33 1 57 30 62 1 58 30 63 1 59 31 34 1 60 31 64 1 61 31 65 1 62 32 34 1 63 32 66 1 64 32 67 1 65 33 35 1 66 33 68 1 67 33 69 1 68 34 36 1 69 34 70 1 70 35 37 1 71 35 71 1 72 35 72 1 73 36 73 1 74 37 38 1 75 37 39 1 76 37 40 1 @SUBSTRUCTURE 1 noname 1