@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444659 107 107 1 SMALL USER_CHARGES @ATOM 1 O1 12.2491 -14.5854 -1.6926 O.2 1 noname -0.2493 2 C1 12.5110 -13.4134 -1.4806 C.2 1 noname 0.1442 3 O2 11.5370 -12.5253 -1.5665 O.3 1 noname -0.2138 4 C2 13.8519 -13.0013 -1.1485 C.3 1 noname 0.1040 5 N1 14.2879 -12.0683 -2.1344 N.3 1 noname -0.0653 6 C3 13.8589 -12.3663 0.2624 C.3 1 noname -0.0024 7 C4 15.3718 -12.2403 -2.9234 C.2 1 noname 0.0498 8 C5 15.1778 -11.8453 0.6824 C.2 1 noname -0.0540 9 O3 16.0907 -13.2602 -2.8103 O.2 1 noname -0.2898 10 C6 15.7427 -11.1843 -3.8883 C.3 1 noname 0.0903 11 C7 16.2927 -12.7032 0.7764 C.2 1 noname -0.0566 12 C8 15.3337 -10.4853 1.0174 C.2 1 noname -0.0566 13 N2 16.9516 -10.5722 -3.4473 N.3 1 noname -0.0662 14 C9 15.9347 -11.7412 -5.3232 C.3 1 noname -0.0201 15 C10 17.5436 -12.2072 1.1825 C.2 1 noname -0.0604 16 C11 16.5846 -9.9863 1.4225 C.2 1 noname -0.0604 17 C12 17.0286 -9.7752 -2.3573 C.2 1 noname 0.0494 18 C13 16.3806 -10.6032 -6.2711 C.3 1 noname -0.0516 19 C14 14.6327 -12.3811 -5.8471 C.3 1 noname -0.0605 20 C15 17.6905 -10.8472 1.5015 C.2 1 noname -0.0616 21 O4 15.9886 -9.4432 -1.7452 O.2 1 noname -0.2900 22 C16 18.3385 -9.3312 -1.8612 C.3 1 noname 0.0880 23 C17 16.7445 -11.1072 -7.6750 C.3 1 noname -0.0650 24 N3 19.1974 -10.4632 -1.8042 N.3 1 noname -0.0664 25 C18 18.9644 -8.2562 -2.7791 C.3 1 noname -0.0265 26 C19 20.3353 -10.5111 -1.0832 C.2 1 noname 0.0493 27 C20 18.1154 -6.9712 -2.8941 C.3 1 noname -0.0451 28 O5 20.6592 -9.5641 -0.3312 O.2 1 noname -0.2900 29 C21 21.2372 -11.6600 -1.2521 C.3 1 noname 0.0878 30 C22 17.9064 -6.3072 -1.5231 C.3 1 noname -0.0627 31 C23 18.8134 -5.9812 -3.8390 C.3 1 noname -0.0627 32 N4 20.5252 -12.8569 -0.9531 N.3 1 noname -0.0666 33 C24 21.7602 -11.7199 -2.7070 C.3 1 noname -0.0271 34 C25 21.1182 -14.0618 -0.7941 C.2 1 noname 0.0490 35 C26 22.5661 -10.4689 -3.1120 C.3 1 noname -0.0314 36 O6 22.3671 -14.1528 -0.8020 O.2 1 noname -0.2902 37 C27 20.3212 -15.2857 -0.6160 C.3 1 noname 0.0789 38 C28 22.9140 -10.5039 -4.6069 C.3 1 noname 0.0419 39 N5 20.3621 -15.6847 0.7939 N.3 1 noname -0.3203 40 C29 18.8592 -15.1277 -1.0790 C.3 1 noname -0.0277 41 N6 21.7550 -10.4178 -5.3638 N.2 1 noname -0.2644 42 C30 18.1161 -16.4716 -1.0509 C.3 1 noname -0.0314 43 C31 21.7070 -10.4228 -6.6707 C.2 1 noname -0.1445 44 C32 16.6752 -16.2885 -1.5438 C.3 1 noname 0.0419 45 N7 22.8189 -10.5088 -7.4156 N.3 1 noname -0.1342 46 N8 20.5150 -10.3398 -7.2706 N.3 1 noname -0.1342 47 N9 16.0311 -17.5134 -1.5498 N.2 1 noname -0.2644 48 C33 14.7871 -17.7004 -1.9117 C.2 1 noname -0.1445 49 N10 14.0101 -16.6884 -2.3157 N.3 1 noname -0.1342 50 N11 14.2841 -18.9373 -1.8707 N.3 1 noname -0.1342 51 H1 10.6680 -12.9193 -1.7885 H 1 noname 0.2213 52 H2 14.4898 -13.8872 -1.1335 H 1 noname 0.0581 53 H3 13.7829 -11.2473 -2.2364 H 1 noname 0.1319 54 H4 13.5479 -13.1252 0.9834 H 1 noname 0.0337 55 H5 13.1199 -11.5623 0.2844 H 1 noname 0.0337 56 H6 14.9537 -10.4303 -3.9242 H 1 noname 0.0569 57 H7 16.1946 -13.6921 0.5475 H 1 noname 0.0625 58 H8 14.5387 -9.8492 0.9555 H 1 noname 0.0625 59 H9 17.7676 -10.7632 -3.9342 H 1 noname 0.1319 60 H10 16.7156 -12.5041 -5.3071 H 1 noname 0.0321 61 H11 18.3465 -12.8321 1.2455 H 1 noname 0.0622 62 H12 16.6895 -8.9972 1.6515 H 1 noname 0.0622 63 H13 15.5816 -9.8642 -6.3531 H 1 noname 0.0267 64 H14 17.2625 -10.1132 -5.8601 H 1 noname 0.0267 65 H15 14.7976 -12.8051 -6.8371 H 1 noname 0.0234 66 H16 14.3116 -13.1840 -5.1841 H 1 noname 0.0234 67 H17 13.8466 -11.6281 -5.9051 H 1 noname 0.0234 68 H18 18.5994 -10.4851 1.7895 H 1 noname 0.0622 69 H19 18.2125 -8.9232 -0.8572 H 1 noname 0.0566 70 H20 17.1894 -10.2901 -8.2439 H 1 noname 0.0230 71 H21 17.4624 -11.9241 -7.5999 H 1 noname 0.0230 72 H22 15.8515 -11.4511 -8.1949 H 1 noname 0.0230 73 H23 18.9694 -11.2401 -2.3371 H 1 noname 0.1318 74 H24 19.9433 -7.9852 -2.3791 H 1 noname 0.0290 75 H25 19.1074 -8.6761 -3.7761 H 1 noname 0.0290 76 H26 17.1404 -7.2152 -3.3180 H 1 noname 0.0298 77 H27 22.0821 -11.5500 -0.5691 H 1 noname 0.0566 78 H28 17.4114 -5.3452 -1.6521 H 1 noname 0.0233 79 H29 17.2803 -6.9402 -0.8951 H 1 noname 0.0233 80 H30 18.8693 -6.1532 -1.0351 H 1 noname 0.0233 81 H31 18.2043 -5.0822 -3.9420 H 1 noname 0.0233 82 H32 19.7903 -5.7091 -3.4380 H 1 noname 0.0233 83 H33 18.9413 -6.4371 -4.8209 H 1 noname 0.0233 84 H34 19.5602 -12.8109 -0.8701 H 1 noname 0.1318 85 H35 20.9142 -11.8379 -3.3869 H 1 noname 0.0288 86 H36 22.4111 -12.5869 -2.8200 H 1 noname 0.0288 87 H37 23.4880 -10.4379 -2.5299 H 1 noname 0.0286 88 H38 21.9941 -9.5630 -2.9119 H 1 noname 0.0286 89 H39 20.7821 -16.0717 -1.2160 H 1 noname 0.0559 90 H40 23.4430 -11.4338 -4.8298 H 1 noname 0.0515 91 H41 23.5660 -9.6579 -4.8338 H 1 noname 0.0515 92 H42 21.3491 -15.8116 1.0309 H 1 noname 0.1191 93 H43 19.9221 -16.6046 0.8519 H 1 noname 0.1191 94 H44 18.8401 -14.7427 -2.0999 H 1 noname 0.0288 95 H45 18.3412 -14.4247 -0.4280 H 1 noname 0.0288 96 H46 18.1001 -16.8605 -0.0319 H 1 noname 0.0286 97 H47 18.6321 -17.1815 -1.6989 H 1 noname 0.0286 98 H48 16.6921 -15.8735 -2.5538 H 1 noname 0.0515 99 H49 16.1552 -15.5975 -0.8778 H 1 noname 0.0515 100 H50 23.6839 -10.5687 -6.9816 H 1 noname 0.1267 101 H51 22.7609 -10.5117 -8.3825 H 1 noname 0.1267 102 H52 19.7110 -10.2767 -6.7326 H 1 noname 0.1267 103 H53 20.4529 -10.3417 -8.2375 H 1 noname 0.1267 104 H54 14.3651 -15.7864 -2.3417 H 1 noname 0.1267 105 H55 13.0871 -16.8463 -2.5656 H 1 noname 0.1267 106 H56 14.8430 -19.6732 -1.5776 H 1 noname 0.1267 107 H57 13.3661 -19.1003 -2.1336 H 1 noname 0.1267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 51 1 5 4 5 1 6 4 6 1 7 4 52 1 8 5 7 1 9 5 53 1 10 6 8 1 11 6 54 1 12 6 55 1 13 7 9 2 14 7 10 1 15 8 11 2 16 8 12 1 17 10 13 1 18 10 14 1 19 10 56 1 20 11 15 1 21 11 57 1 22 12 16 2 23 12 58 1 24 13 17 1 25 13 59 1 26 14 18 1 27 14 19 1 28 14 60 1 29 15 20 2 30 15 61 1 31 16 20 1 32 16 62 1 33 17 21 2 34 17 22 1 35 18 23 1 36 18 63 1 37 18 64 1 38 19 65 1 39 19 66 1 40 19 67 1 41 20 68 1 42 22 24 1 43 22 25 1 44 22 69 1 45 23 70 1 46 23 71 1 47 23 72 1 48 24 26 1 49 24 73 1 50 25 27 1 51 25 74 1 52 25 75 1 53 26 28 2 54 26 29 1 55 27 30 1 56 27 31 1 57 27 76 1 58 29 32 1 59 29 33 1 60 29 77 1 61 30 78 1 62 30 79 1 63 30 80 1 64 31 81 1 65 31 82 1 66 31 83 1 67 32 34 1 68 32 84 1 69 33 35 1 70 33 85 1 71 33 86 1 72 34 36 2 73 34 37 1 74 35 38 1 75 35 87 1 76 35 88 1 77 37 39 1 78 37 40 1 79 37 89 1 80 38 41 1 81 38 90 1 82 38 91 1 83 39 92 1 84 39 93 1 85 40 42 1 86 40 94 1 87 40 95 1 88 41 43 2 89 42 44 1 90 42 96 1 91 42 97 1 92 43 45 1 93 43 46 1 94 44 47 1 95 44 98 1 96 44 99 1 97 45 100 1 98 45 101 1 99 46 102 1 100 46 103 1 101 47 48 2 102 48 49 1 103 48 50 1 104 49 104 1 105 49 105 1 106 50 106 1 107 50 107 1 @SUBSTRUCTURE 1 noname 1