@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439911 87 93 1 SMALL USER_CHARGES @ATOM 1 S1 7.2202 -6.7679 0.9906 S.3 1 noname -0.1999 2 C1 5.5032 -6.6699 0.7537 C.2 1 noname 0.0381 3 C2 7.3081 -5.0859 0.5997 C.2 1 noname 0.0197 4 C3 4.6291 -7.7678 0.9227 C.2 1 noname 0.0010 5 C4 5.0311 -5.4058 0.3617 C.2 1 noname 0.0190 6 C5 6.0831 -4.4868 0.2797 C.2 1 noname 0.0012 7 C6 8.5031 -4.3478 0.5948 C.2 1 noname -0.0230 8 C7 5.1011 -9.0288 1.3668 C.2 1 noname 0.0090 9 C8 3.2581 -7.5697 0.6498 C.2 1 noname -0.0248 10 C9 3.6500 -5.2148 0.1188 C.2 1 noname 0.0055 11 C10 6.0500 -3.1188 -0.0631 C.2 1 noname -0.0374 12 C11 8.4650 -2.9828 0.2618 C.2 1 noname -0.0524 13 C12 5.8471 -9.1547 2.5638 C.2 1 noname 0.0537 14 C13 4.8131 -10.1957 0.6238 C.2 1 noname -0.0200 15 C14 2.7761 -6.3107 0.2529 C.2 1 noname -0.0215 16 N1 3.1180 -4.0298 -0.2590 N.3 1 noname -0.1347 17 C15 7.2420 -2.3707 -0.0671 C.2 1 noname -0.0550 18 O1 6.1020 -8.0437 3.3328 O.3 1 noname -0.1934 19 C16 6.3180 -10.4177 2.9948 C.2 1 noname 0.0217 20 C17 5.2740 -11.4516 1.0499 C.2 1 noname -0.0510 21 C18 2.6349 -3.1047 0.6079 C.2 1 noname 0.1298 22 C19 6.8490 -8.0676 4.4879 C.2 1 noname -0.0514 23 C20 7.0679 -10.4726 4.1939 C.2 1 noname 0.0918 24 C21 6.0270 -11.5636 2.2289 C.2 1 noname -0.0099 25 O2 2.7009 -3.2726 1.8470 O.2 1 noname -0.2757 26 C22 2.0329 -1.8536 0.1220 C.3 1 noname 0.0343 27 N2 7.0649 -6.8686 5.1209 N.3 1 noname -0.1049 28 C23 7.3369 -9.3056 4.9319 C.2 1 noname 0.0683 29 O3 7.5169 -11.5586 4.6269 O.2 1 noname -0.2932 30 C24 1.8438 -1.7836 -1.4069 C.3 1 noname 0.0066 31 C25 6.5229 -5.6495 4.5920 C.3 1 noname 0.0286 32 C26 7.8398 -6.6905 6.3159 C.3 1 noname 0.0286 33 N3 3.1127 -1.8785 -2.1618 N.3 1 noname -0.3002 34 C27 7.6728 -4.6765 4.2940 C.3 1 noname 0.0599 35 C28 8.9868 -5.7075 6.0310 C.3 1 noname 0.0599 36 C29 3.9097 -0.6415 -2.0278 C.3 1 noname 0.0111 37 C30 2.8107 -2.1085 -3.5877 C.3 1 noname 0.0111 38 O4 8.4617 -4.5054 5.4701 O.3 1 noname -0.3786 39 C31 5.2016 -0.7404 -2.8527 C.3 1 noname 0.0111 40 C32 4.1087 -2.2174 -4.3987 C.3 1 noname 0.0111 41 N4 4.8886 -0.9713 -4.2766 N.3 1 noname -0.2994 42 C33 6.1215 -1.0883 -5.0836 C.3 1 noname 0.0111 43 C34 6.8654 0.2547 -5.1825 C.3 1 noname 0.0104 44 N5 7.8713 0.2357 -6.2644 N.3 1 noname -0.3080 45 C35 8.3973 1.5977 -6.4704 C.3 1 noname -0.0136 46 C36 8.9883 -0.6721 -5.9424 C.3 1 noname -0.0136 47 H1 9.3870 -4.7968 0.8348 H 1 noname 0.0637 48 H2 2.5950 -8.3397 0.7558 H 1 noname 0.0630 49 H3 5.1770 -2.6577 -0.3111 H 1 noname 0.0629 50 H4 9.3260 -2.4348 0.2569 H 1 noname 0.0623 51 H5 4.2720 -10.1366 -0.2410 H 1 noname 0.0630 52 H6 1.7790 -6.1916 0.0719 H 1 noname 0.0639 53 H7 3.0669 -3.8357 -1.2070 H 1 noname 0.1371 54 H8 7.2189 -1.3797 -0.3120 H 1 noname 0.0622 55 H9 5.0630 -12.2846 0.4990 H 1 noname 0.0623 56 H10 6.3569 -12.4835 2.5260 H 1 noname 0.0631 57 H11 2.6438 -1.0156 0.4560 H 1 noname 0.0374 58 H12 1.0488 -1.7576 0.5800 H 1 noname 0.0374 59 H13 7.8878 -9.3825 5.7850 H 1 noname 0.0702 60 H14 1.3388 -0.8476 -1.6548 H 1 noname 0.0435 61 H15 1.1868 -2.6065 -1.6988 H 1 noname 0.0435 62 H16 5.8668 -5.2005 5.3390 H 1 noname 0.0459 63 H17 5.9468 -5.7905 3.6770 H 1 noname 0.0459 64 H18 7.1988 -6.2645 7.0900 H 1 noname 0.0459 65 H19 8.2698 -7.6095 6.7050 H 1 noname 0.0459 66 H20 7.2657 -3.7134 3.9831 H 1 noname 0.0580 67 H21 8.2927 -5.0804 3.4931 H 1 noname 0.0580 68 H22 9.6887 -6.1614 5.3310 H 1 noname 0.0580 69 H23 9.5077 -5.4755 6.9600 H 1 noname 0.0580 70 H24 4.1846 -0.4864 -0.9857 H 1 noname 0.0443 71 H25 3.3317 0.2175 -2.3737 H 1 noname 0.0443 72 H26 2.2087 -1.2874 -3.9837 H 1 noname 0.0443 73 H27 2.2546 -3.0404 -3.6987 H 1 noname 0.0443 74 H28 5.7486 0.1955 -2.7366 H 1 noname 0.0443 75 H29 5.8135 -1.5574 -2.4696 H 1 noname 0.0443 76 H30 4.6896 -3.0673 -4.0346 H 1 noname 0.0443 77 H31 3.8496 -2.3873 -5.4446 H 1 noname 0.0443 78 H32 6.7784 -1.8432 -4.6495 H 1 noname 0.0443 79 H33 5.8535 -1.3962 -6.0955 H 1 noname 0.0443 80 H34 6.1274 1.0297 -5.3964 H 1 noname 0.0443 81 H35 7.3473 0.4817 -4.2304 H 1 noname 0.0443 82 H36 9.1252 1.5928 -7.2823 H 1 noname 0.0394 83 H37 7.5832 2.2708 -6.7393 H 1 noname 0.0394 84 H38 8.8782 1.9628 -5.5613 H 1 noname 0.0394 85 H39 9.7412 -0.6231 -6.7303 H 1 noname 0.0394 86 H40 9.4472 -0.3921 -4.9933 H 1 noname 0.0394 87 H41 8.6292 -1.6991 -5.8794 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 7 47 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 48 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 49 1 22 12 17 1 23 12 50 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 51 1 28 15 52 1 29 16 21 1 30 16 53 1 31 17 54 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 55 1 37 21 25 2 38 21 26 1 39 22 27 1 40 22 28 2 41 23 29 2 42 23 28 1 43 24 56 1 44 26 30 1 45 26 57 1 46 26 58 1 47 27 31 1 48 27 32 1 49 28 59 1 50 30 33 1 51 30 60 1 52 30 61 1 53 31 34 1 54 31 62 1 55 31 63 1 56 32 35 1 57 32 64 1 58 32 65 1 59 33 36 1 60 33 37 1 61 34 38 1 62 34 66 1 63 34 67 1 64 35 38 1 65 35 68 1 66 35 69 1 67 36 39 1 68 36 70 1 69 36 71 1 70 37 40 1 71 37 72 1 72 37 73 1 73 39 41 1 74 39 74 1 75 39 75 1 76 40 41 1 77 40 76 1 78 40 77 1 79 41 42 1 80 42 43 1 81 42 78 1 82 42 79 1 83 43 44 1 84 43 80 1 85 43 81 1 86 44 45 1 87 44 46 1 88 45 82 1 89 45 83 1 90 45 84 1 91 46 85 1 92 46 86 1 93 46 87 1 @SUBSTRUCTURE 1 noname 1