@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440018 76 80 1 SMALL USER_CHARGES @ATOM 1 S1 -5.0232 5.1147 -11.0734 S 1 noname 0.0427 2 O1 -6.4252 5.7727 -10.7194 O.2 1 noname -0.1930 3 O2 -4.5712 4.7227 -12.5464 O.2 1 noname -0.1930 4 C1 -4.8782 3.6028 -10.1044 C.3 1 noname 0.0591 5 C2 -3.7622 6.2477 -10.4714 C.3 1 noname 0.0459 6 C3 -5.1863 3.8728 -8.6233 C.3 1 noname -0.0127 7 C4 -5.0693 2.5848 -7.7983 C.3 1 noname 0.0546 8 O3 -3.7194 2.1159 -7.8512 O.3 1 noname -0.2705 9 C5 -3.4174 0.9569 -7.2112 C.2 1 noname 0.0206 10 C6 -3.7315 -0.3009 -7.7571 C.2 1 noname -0.0059 11 C7 -2.7485 0.9910 -5.9722 C.2 1 noname -0.0176 12 C8 -3.4165 -1.5018 -7.1151 C.2 1 noname -0.0684 13 C9 -4.3595 -0.6219 -8.9461 C.2 1 noname -0.0240 14 C10 -2.4245 -0.2049 -5.3021 C.2 1 noname -0.0386 15 N1 -3.8385 -2.5468 -7.8811 N.3 1 noname -0.0512 16 C11 -2.7585 -1.4518 -5.8661 C.2 1 noname -0.0464 17 C12 -4.4116 -2.0078 -8.9870 C.2 1 noname -0.1035 18 C13 -3.7176 -3.8977 -7.6190 C.2 1 noname 0.0455 19 N2 -3.0936 -4.3127 -6.4880 N.2 1 noname -0.2403 20 C14 -4.2116 -4.9017 -8.4810 C.2 1 noname -0.0301 21 C15 -2.9217 -5.6126 -6.1490 C.2 1 noname 0.0820 22 C16 -4.0357 -6.2466 -8.1239 C.2 1 noname 0.0076 23 N3 -3.3997 -6.5676 -6.9749 N.2 1 noname -0.2701 24 N4 -2.2937 -5.9666 -5.0099 N.3 1 noname -0.0674 25 C17 -1.7547 -5.0235 -4.0929 C.3 1 noname 0.0143 26 C18 -0.4918 -4.3475 -4.6628 C.3 1 noname -0.0366 27 C19 -1.3918 -5.7445 -2.7839 C.3 1 noname -0.0366 28 C20 0.0731 -3.3414 -3.6488 C.3 1 noname -0.0406 29 C21 -0.8218 -4.7444 -1.7658 C.3 1 noname -0.0406 30 C22 0.4410 -4.0544 -2.3278 C.3 1 noname 0.0330 31 C23 1.0140 -3.1224 -1.3287 C.2 1 noname 0.0435 32 O4 0.8639 -1.8943 -1.5247 O.2 1 noname -0.2943 33 N5 1.6840 -3.5383 -0.2067 N.3 1 noname -0.0691 34 C24 2.1709 -2.5983 0.7592 C.3 1 noname 0.0082 35 C25 1.9599 -4.9123 0.0893 C.3 1 noname 0.0082 36 C26 3.6968 -2.7233 0.8873 C.3 1 noname -0.0136 37 C27 3.4788 -5.1262 0.1953 C.3 1 noname -0.0136 38 C28 4.0878 -4.1682 1.2303 C.3 1 noname 0.0566 39 O5 3.6167 -4.4971 2.5303 O.3 1 noname -0.3929 40 H1 -3.8643 3.2148 -10.2043 H 1 noname 0.0463 41 H2 -5.5833 2.8678 -10.4933 H 1 noname 0.0463 42 H3 -2.7853 5.7677 -10.5313 H 1 noname 0.0426 43 H4 -3.7643 7.1468 -11.0853 H 1 noname 0.0426 44 H5 -3.9743 6.5147 -9.4364 H 1 noname 0.0426 45 H6 -6.2003 4.2628 -8.5343 H 1 noname 0.0303 46 H7 -4.4843 4.6089 -8.2333 H 1 noname 0.0303 47 H8 -5.7554 1.8379 -8.2032 H 1 noname 0.0572 48 H9 -5.3454 2.8009 -6.7652 H 1 noname 0.0572 49 H10 -2.5005 1.8880 -5.5551 H 1 noname 0.0650 50 H11 -4.7135 0.0261 -9.6501 H 1 noname 0.0644 51 H12 -1.9436 -0.1688 -4.4031 H 1 noname 0.0624 52 H13 -2.5186 -2.3007 -5.3600 H 1 noname 0.0642 53 H14 -4.8256 -2.5308 -9.7600 H 1 noname 0.0796 54 H15 -4.6926 -4.6726 -9.3499 H 1 noname 0.0675 55 H16 -4.3877 -6.9855 -8.7329 H 1 noname 0.0841 56 H17 -2.2307 -6.9105 -4.7989 H 1 noname 0.1315 57 H18 -2.5058 -4.2635 -3.8679 H 1 noname 0.0469 58 H19 -0.7338 -3.8174 -5.5838 H 1 noname 0.0283 59 H20 0.2621 -5.1044 -4.8818 H 1 noname 0.0283 60 H21 -0.6518 -6.5214 -2.9819 H 1 noname 0.0283 61 H22 -2.2868 -6.2044 -2.3648 H 1 noname 0.0283 62 H23 -0.6749 -2.5684 -3.4607 H 1 noname 0.0275 63 H24 0.9630 -2.8764 -4.0738 H 1 noname 0.0275 64 H25 -1.5819 -3.9924 -1.5448 H 1 noname 0.0275 65 H26 -0.5879 -5.2814 -0.8468 H 1 noname 0.0275 66 H27 1.1900 -4.8063 -2.5737 H 1 noname 0.0397 67 H28 1.7149 -2.8163 1.7273 H 1 noname 0.0436 68 H29 1.9339 -1.5653 0.5023 H 1 noname 0.0436 69 H30 1.5808 -5.6013 -0.6626 H 1 noname 0.0436 70 H31 1.4979 -5.1682 1.0443 H 1 noname 0.0436 71 H32 4.0518 -2.0542 1.6723 H 1 noname 0.0306 72 H33 4.1608 -2.4382 -0.0576 H 1 noname 0.0306 73 H34 3.9348 -4.9382 -0.7776 H 1 noname 0.0306 74 H35 3.6818 -6.1562 0.4883 H 1 noname 0.0306 75 H36 5.1748 -4.2612 1.2133 H 1 noname 0.0601 76 H37 3.8387 -5.4051 2.8244 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 40 1 7 4 41 1 8 5 42 1 9 5 43 1 10 5 44 1 11 6 7 1 12 6 45 1 13 6 46 1 14 7 8 1 15 7 47 1 16 7 48 1 17 8 9 1 18 9 10 2 19 9 11 1 20 10 12 1 21 10 13 1 22 11 14 2 23 11 49 1 24 12 15 1 25 12 16 2 26 13 17 2 27 13 50 1 28 14 16 1 29 14 51 1 30 15 18 1 31 15 17 1 32 16 52 1 33 17 53 1 34 18 19 2 35 18 20 1 36 19 21 1 37 20 22 2 38 20 54 1 39 21 23 2 40 21 24 1 41 22 23 1 42 22 55 1 43 24 25 1 44 24 56 1 45 25 26 1 46 25 27 1 47 25 57 1 48 26 28 1 49 26 58 1 50 26 59 1 51 27 29 1 52 27 60 1 53 27 61 1 54 28 30 1 55 28 62 1 56 28 63 1 57 29 30 1 58 29 64 1 59 29 65 1 60 30 31 1 61 30 66 1 62 31 32 2 63 31 33 1 64 33 34 1 65 33 35 1 66 34 36 1 67 34 67 1 68 34 68 1 69 35 37 1 70 35 69 1 71 35 70 1 72 36 38 1 73 36 71 1 74 36 72 1 75 37 38 1 76 37 73 1 77 37 74 1 78 38 39 1 79 38 75 1 80 39 76 1 @SUBSTRUCTURE 1 noname 1