@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439874 82 88 1 SMALL USER_CHARGES @ATOM 1 S1 0.9010 1.1714 -4.9624 S.3 1 noname -0.1999 2 C1 2.2550 1.6254 -3.9763 C.2 1 noname 0.0381 3 C2 1.6849 -0.3445 -5.2443 C.2 1 noname 0.0197 4 C3 2.3609 2.8675 -3.3093 C.2 1 noname 0.0010 5 C4 3.2809 0.6665 -3.9143 C.2 1 noname 0.0190 6 C5 2.9378 -0.4834 -4.6343 C.2 1 noname 0.0012 7 C6 1.1359 -1.3774 -6.0213 C.2 1 noname -0.0230 8 C7 1.3349 3.8476 -3.3782 C.2 1 noname 0.0090 9 C8 3.5439 3.1235 -2.5792 C.2 1 noname -0.0248 10 C9 4.4699 0.9465 -3.2012 C.2 1 noname 0.0055 11 C10 3.6618 -1.6844 -4.7972 C.2 1 noname -0.0374 12 C11 1.8578 -2.5733 -6.1822 C.2 1 noname -0.0524 13 C12 -0.0171 3.5476 -3.0782 C.2 1 noname 0.0537 14 C13 1.6638 5.1716 -3.7531 C.2 1 noname -0.0200 15 C14 4.5818 2.1776 -2.5261 C.2 1 noname -0.0215 16 N1 5.4978 0.0686 -3.1432 N.3 1 noname -0.1347 17 C15 3.1158 -2.7263 -5.5712 C.2 1 noname -0.0550 18 O1 -0.3711 2.2827 -2.6691 O.3 1 noname -0.1934 19 C16 -1.0171 4.5467 -3.1741 C.2 1 noname 0.0217 20 C17 0.6777 6.1656 -3.8411 C.2 1 noname -0.0510 21 C18 6.6978 0.2586 -3.7471 C.2 1 noname 0.1298 22 C19 -1.6711 1.8957 -2.4251 C.2 1 noname -0.0514 23 C20 -2.3532 4.1837 -2.8821 C.2 1 noname 0.0918 24 C21 -0.6602 5.8547 -3.5561 C.2 1 noname -0.0099 25 O2 6.9517 1.2927 -4.4061 O.2 1 noname -0.2757 26 C22 7.7307 -0.7792 -3.6381 C.3 1 noname 0.0340 27 N2 -1.8922 0.5787 -2.1040 N.3 1 noname -0.1049 28 C23 -2.6802 2.8657 -2.5210 C.2 1 noname 0.0683 29 O3 -3.2812 5.0218 -2.9470 O.2 1 noname -0.2932 30 C24 8.1446 -1.0151 -2.1770 C.3 1 noname 0.0035 31 C25 -0.8002 -0.3411 -1.9880 C.3 1 noname 0.0286 32 C26 -3.1772 -0.0161 -1.8730 C.3 1 noname 0.0286 33 N3 7.0526 -1.6771 -1.4520 N.3 1 noname -0.3149 34 C27 -0.9953 -1.4871 -2.9899 C.3 1 noname 0.0599 35 C28 -3.3813 -1.1781 -2.8599 C.3 1 noname 0.0599 36 C29 7.2845 -1.6241 -0.0029 C.3 1 noname 0.0080 37 O4 -2.2763 -2.0781 -2.7799 O.3 1 noname -0.3786 38 C30 6.1965 -2.4180 0.7350 C.3 1 noname 0.0108 39 N4 4.8354 -2.1750 0.2071 N.3 1 noname -0.3020 40 C31 3.8844 -3.0379 0.9381 C.3 1 noname -0.0017 41 C32 4.4453 -0.7530 0.3351 C.3 1 noname -0.0017 42 C33 2.4623 -2.8789 0.3822 C.3 1 noname -0.0403 43 C34 3.0393 -0.5269 -0.2417 C.3 1 noname -0.0403 44 C35 2.0263 -1.4128 0.4922 C.3 1 noname -0.0509 45 H1 0.2218 -1.2614 -6.4592 H 1 noname 0.0637 46 H2 3.6608 4.0066 -2.0802 H 1 noname 0.0630 47 H3 4.5727 -1.8174 -4.3622 H 1 noname 0.0629 48 H4 1.4677 -3.3313 -6.7422 H 1 noname 0.0623 49 H5 2.6298 5.4196 -3.9761 H 1 noname 0.0630 50 H6 5.4288 2.3926 -1.9981 H 1 noname 0.0639 51 H7 5.3588 -0.7643 -2.6661 H 1 noname 0.1371 52 H8 3.6347 -3.5963 -5.6891 H 1 noname 0.0622 53 H9 0.9327 7.1137 -4.1170 H 1 noname 0.0623 54 H10 -1.3702 6.5858 -3.6280 H 1 noname 0.0631 55 H11 7.3526 -1.7091 -4.0650 H 1 noname 0.0374 56 H12 8.6106 -0.4681 -4.2030 H 1 noname 0.0374 57 H13 -3.6533 2.6398 -2.3330 H 1 noname 0.0702 58 H14 9.0266 -1.6571 -2.1550 H 1 noname 0.0432 59 H15 8.3926 -0.0591 -1.7110 H 1 noname 0.0432 60 H16 -0.8053 -0.7561 -0.9799 H 1 noname 0.0459 61 H17 0.1756 0.1138 -2.1649 H 1 noname 0.0459 62 H18 -4.0123 0.6708 -1.9879 H 1 noname 0.0459 63 H19 -3.2043 -0.4131 -0.8569 H 1 noname 0.0459 64 H20 7.0565 -2.6621 -1.7259 H 1 noname 0.1222 65 H21 -0.2173 -2.2371 -2.8459 H 1 noname 0.0580 66 H22 -0.9363 -1.0970 -4.0059 H 1 noname 0.0580 67 H23 -4.3003 -1.7101 -2.6129 H 1 noname 0.0580 68 H24 -3.4573 -0.7840 -3.8739 H 1 noname 0.0580 69 H25 8.2584 -2.0530 0.2350 H 1 noname 0.0441 70 H26 7.2645 -0.5860 0.3310 H 1 noname 0.0441 71 H27 6.4274 -3.4780 0.6241 H 1 noname 0.0443 72 H28 6.2374 -2.1650 1.7961 H 1 noname 0.0443 73 H29 4.1793 -4.0829 0.8281 H 1 noname 0.0430 74 H30 3.8843 -2.7829 2.0002 H 1 noname 0.0430 75 H31 5.1383 -0.1249 -0.2237 H 1 noname 0.0430 76 H32 4.4613 -0.4509 1.3842 H 1 noname 0.0430 77 H33 1.7753 -3.5048 0.9522 H 1 noname 0.0279 78 H34 2.4453 -3.1868 -0.6637 H 1 noname 0.0279 79 H35 2.7603 0.5211 -0.1257 H 1 noname 0.0279 80 H36 3.0382 -0.7819 -1.3017 H 1 noname 0.0279 81 H37 1.0432 -1.2928 0.0423 H 1 noname 0.0267 82 H38 1.9772 -1.1218 1.5423 H 1 noname 0.0267 @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 45 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 46 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 47 1 22 12 17 1 23 12 48 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 49 1 28 15 50 1 29 16 21 1 30 16 51 1 31 17 52 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 53 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 54 1 44 26 30 1 45 26 55 1 46 26 56 1 47 27 31 1 48 27 32 1 49 28 57 1 50 30 33 1 51 30 58 1 52 30 59 1 53 31 34 1 54 31 60 1 55 31 61 1 56 32 35 1 57 32 62 1 58 32 63 1 59 33 36 1 60 33 64 1 61 34 37 1 62 34 65 1 63 34 66 1 64 35 37 1 65 35 67 1 66 35 68 1 67 36 38 1 68 36 69 1 69 36 70 1 70 38 39 1 71 38 71 1 72 38 72 1 73 39 40 1 74 39 41 1 75 40 42 1 76 40 73 1 77 40 74 1 78 41 43 1 79 41 75 1 80 41 76 1 81 42 44 1 82 42 77 1 83 42 78 1 84 43 44 1 85 43 79 1 86 43 80 1 87 44 81 1 88 44 82 1 @SUBSTRUCTURE 1 noname 1