@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447270 67 71 1 SMALL USER_CHARGES @ATOM 1 S1 3.4406 -3.3475 4.0924 S 1 noname -0.0929 2 O1 5.0266 -3.2415 4.1255 O.2 1 noname -0.1919 3 O2 2.4735 -2.4154 4.9456 O.2 1 noname -0.1919 4 N1 3.0166 -4.9496 4.4215 N.3 1 noname 0.0145 5 C1 2.9926 -3.1375 2.4324 C.2 1 noname 0.0834 6 C2 3.9476 -6.0086 4.2415 C.3 1 noname 0.0338 7 C3 1.7124 -5.2835 4.8766 C.3 1 noname 0.0298 8 S2 4.1366 -3.2474 1.1334 S.3 1 noname -0.1537 9 C4 1.6834 -2.9364 2.0144 C.2 1 noname 0.0409 10 C5 3.3535 -7.1056 3.3346 C.3 1 noname 0.0413 11 C6 1.0983 -6.3456 3.9496 C.3 1 noname 0.0177 12 C7 2.8234 -3.0243 0.0243 C.2 1 noname 0.0470 13 C8 1.5854 -2.8713 0.6344 C.2 1 noname -0.0020 14 N2 2.0263 -7.4216 3.7776 N.3 1 noname -0.1306 15 C9 3.3344 -6.6525 1.8615 C.3 1 noname 0.0164 16 C10 1.6563 -8.7066 4.0157 C.2 1 noname -0.0326 17 N3 2.7193 -7.6865 1.0015 N.3 1 noname -0.2885 18 C11 2.3013 -9.4686 5.0068 C.2 1 noname -0.0623 19 C12 0.6302 -9.2966 3.2547 C.2 1 noname -0.0623 20 C13 2.4203 -7.1774 -0.3474 C.3 1 noname 0.0595 21 C14 3.6353 -8.7975 0.6865 C.3 1 noname 0.0361 22 C15 1.9272 -10.8047 5.2269 C.2 1 noname -0.0487 23 C16 0.2591 -10.6327 3.4788 C.2 1 noname -0.0487 24 C17 3.7833 -7.1264 -1.0594 C.3 1 noname 0.0734 25 C18 1.4672 -8.2034 -0.9944 C.3 1 noname 0.0649 26 C19 2.7662 -9.9355 0.1155 C.3 1 noname 0.0624 27 C20 4.5843 -8.2554 -0.3974 C.3 1 noname -0.0074 28 C21 0.9031 -11.4117 4.4669 C.2 1 noname -0.0681 29 O3 3.6802 -7.3063 -2.4664 O.3 1 noname -0.3912 30 O4 2.1061 -9.4815 -1.0703 O.3 1 noname -0.3779 31 C22 0.5281 -12.8407 4.6980 C.3 1 noname 0.1824 32 O5 -0.6439 -13.1806 3.9530 O.3 1 noname -0.3764 33 C23 1.6531 -13.8307 4.2630 C.3 1 noname 0.4208 34 C24 0.1320 -13.0677 6.1751 C.3 1 noname -0.0227 35 F1 1.2160 -15.1297 4.3761 F 1 noname -0.1675 36 F2 2.0071 -13.6376 2.9479 F 1 noname -0.1675 37 F3 2.7861 -13.7207 5.0331 F 1 noname -0.1675 38 H1 4.1695 -6.4445 5.2156 H 1 noname 0.0462 39 H2 4.8746 -5.6375 3.8056 H 1 noname 0.0462 40 H3 1.0713 -4.4024 4.8876 H 1 noname 0.0458 41 H4 1.7794 -5.6865 5.8877 H 1 noname 0.0458 42 H5 0.8873 -2.8614 2.6495 H 1 noname 0.0648 43 H6 4.0105 -7.9746 3.4036 H 1 noname 0.0498 44 H7 0.1562 -6.6855 4.3856 H 1 noname 0.0448 45 H8 0.8853 -5.8925 2.9815 H 1 noname 0.0448 46 H9 2.9494 -3.0093 -0.9876 H 1 noname 0.0739 47 H10 0.7113 -2.7333 0.1284 H 1 noname 0.0631 48 H11 4.3515 -6.4284 1.5395 H 1 noname 0.0447 49 H12 2.7414 -5.7434 1.7856 H 1 noname 0.0447 50 H13 3.0463 -9.0526 5.5659 H 1 noname 0.0639 51 H14 0.1601 -8.7565 2.5267 H 1 noname 0.0639 52 H15 1.9462 -6.1953 -0.3194 H 1 noname 0.0518 53 H16 4.1843 -9.1515 1.5586 H 1 noname 0.0492 54 H17 2.4112 -11.3366 5.9510 H 1 noname 0.0627 55 H18 -0.4808 -11.0396 2.9058 H 1 noname 0.0627 56 H19 4.2643 -6.1693 -0.8513 H 1 noname 0.0618 57 H20 1.1931 -7.8764 -1.9974 H 1 noname 0.0583 58 H21 0.5641 -8.2874 -0.3873 H 1 noname 0.0583 59 H22 2.0232 -10.2305 0.8556 H 1 noname 0.0582 60 H23 3.3912 -10.7955 -0.1253 H 1 noname 0.0582 61 H24 4.8483 -9.0324 -1.1163 H 1 noname 0.0310 62 H25 5.4883 -7.8523 0.0606 H 1 noname 0.0310 63 H26 3.1461 -6.6232 -2.9234 H 1 noname 0.2105 64 H27 -0.9190 -14.1177 4.0450 H 1 noname 0.2117 65 H28 -0.6630 -12.3756 6.4582 H 1 noname 0.0266 66 H29 0.9880 -12.9176 6.8332 H 1 noname 0.0266 67 H30 -0.2320 -14.0867 6.3062 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 7 1 7 5 8 1 8 5 9 2 9 6 10 1 10 6 38 1 11 6 39 1 12 7 11 1 13 7 40 1 14 7 41 1 15 8 12 1 16 9 13 1 17 9 42 1 18 10 14 1 19 10 15 1 20 10 43 1 21 11 14 1 22 11 44 1 23 11 45 1 24 12 13 2 25 12 46 1 26 13 47 1 27 14 16 1 28 15 17 1 29 15 48 1 30 15 49 1 31 16 18 2 32 16 19 1 33 17 20 1 34 17 21 1 35 18 22 1 36 18 50 1 37 19 23 2 38 19 51 1 39 20 24 1 40 20 25 1 41 20 52 1 42 21 26 1 43 21 27 1 44 21 53 1 45 22 28 2 46 22 54 1 47 23 28 1 48 23 55 1 49 24 29 1 50 24 27 1 51 24 56 1 52 25 30 1 53 25 57 1 54 25 58 1 55 26 30 1 56 26 59 1 57 26 60 1 58 27 61 1 59 27 62 1 60 28 31 1 61 29 63 1 62 31 32 1 63 31 33 1 64 31 34 1 65 32 64 1 66 33 35 1 67 33 36 1 68 33 37 1 69 34 65 1 70 34 66 1 71 34 67 1 @SUBSTRUCTURE 1 noname 1