@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444666 110 111 1 SMALL USER_CHARGES @ATOM 1 O1 6.9678 -1.2481 12.9796 O.2 1 noname -0.2817 2 C1 6.9887 -0.7271 11.8416 C.2 1 noname 0.0536 3 N1 7.7927 -1.2140 10.8746 N.3 1 noname -0.0577 4 C2 6.1736 0.3659 11.5296 C.2 1 noname 0.0850 5 C3 8.6447 -2.3461 11.0166 C.3 1 noname 0.0882 6 O2 6.0616 0.8930 10.2856 O.3 1 noname -0.3299 7 C4 5.3545 1.0830 12.3967 C.2 1 noname 0.0370 8 C5 9.5437 -2.4470 9.8506 C.2 1 noname 0.0493 9 C6 7.8206 -3.6471 11.1666 C.3 1 noname -0.0270 10 C7 5.1865 1.9251 10.3366 C.2 1 noname 0.0650 11 C8 4.7335 2.0661 11.6437 C.2 1 noname 0.0209 12 O3 9.4177 -1.6719 8.8736 O.2 1 noname -0.2900 13 N2 10.4867 -3.4150 9.8226 N.3 1 noname -0.0664 14 C9 6.7346 -3.7871 10.0796 C.3 1 noname -0.0314 15 C10 4.7915 2.7422 9.1816 C.3 1 noname 0.0455 16 C11 11.3117 -3.6670 8.6896 C.3 1 noname 0.0880 17 C12 6.2775 -5.2441 9.9287 C.3 1 noname 0.0419 18 N3 4.0844 1.9092 8.1796 N.3 1 noname -0.2975 19 C13 10.5506 -4.4180 7.6756 C.2 1 noname 0.0494 20 C14 12.5698 -4.4540 9.1097 C.3 1 noname -0.0265 21 N4 7.2895 -5.9851 9.3397 N.2 1 noname -0.2644 22 C15 5.0344 1.1982 7.2906 C.3 1 noname -0.0042 23 C16 3.1423 2.7213 7.3756 C.3 1 noname -0.0042 24 O4 10.1296 -5.5680 7.9357 O.2 1 noname -0.2900 25 N5 10.3086 -3.8439 6.4796 N.3 1 noname -0.0662 26 C17 13.3997 -3.7299 10.1908 C.3 1 noname -0.0451 27 C18 7.2364 -7.2651 9.0767 C.2 1 noname -0.1445 28 C19 4.4033 -0.1047 6.7836 C.3 1 noname -0.0524 29 C20 1.8502 3.0023 8.1557 C.3 1 noname -0.0524 30 C21 9.5295 -4.4359 5.4406 C.3 1 noname 0.0903 31 C22 14.6298 -4.5829 10.5379 C.3 1 noname -0.0627 32 C23 13.8567 -2.3368 9.7258 C.3 1 noname -0.0627 33 N6 6.1613 -8.0071 9.3777 N.3 1 noname -0.1342 34 N7 8.2894 -7.8391 8.4867 N.3 1 noname -0.1342 35 C24 10.3666 -4.7679 4.2726 C.2 1 noname 0.0498 36 C25 8.3754 -3.4708 5.0656 C.3 1 noname -0.0201 37 O5 9.8235 -5.2398 3.2486 O.2 1 noname -0.2898 38 N8 11.7066 -4.5888 4.3076 N.3 1 noname -0.0653 39 C26 8.9014 -2.0967 4.5876 C.3 1 noname -0.0516 40 C27 7.4313 -3.3018 6.2707 C.3 1 noname -0.0605 41 C28 12.5776 -4.8788 3.2206 C.3 1 noname 0.1040 42 C29 7.7683 -1.1626 4.1406 C.3 1 noname -0.0650 43 C30 13.9306 -4.8497 3.7217 C.2 1 noname 0.1442 44 C31 12.3845 -3.8417 2.0866 C.3 1 noname -0.0024 45 O6 14.6376 -5.8427 3.6687 O.2 1 noname -0.2493 46 O7 14.4206 -3.7506 4.2648 O.3 1 noname -0.2138 47 C32 13.2096 -4.1306 0.8946 C.2 1 noname -0.0540 48 C33 14.2476 -3.2576 0.5086 C.2 1 noname -0.0566 49 C34 12.9645 -5.2876 0.1276 C.2 1 noname -0.0566 50 C35 15.0316 -3.5395 -0.6223 C.2 1 noname -0.0604 51 C36 13.7495 -5.5716 -1.0043 C.2 1 noname -0.0604 52 C37 14.7825 -4.6976 -1.3793 C.2 1 noname -0.0616 53 H1 7.7976 -0.7570 10.0176 H 1 noname 0.1322 54 H2 9.2657 -2.2150 11.9057 H 1 noname 0.0566 55 H3 5.2305 0.9160 13.3958 H 1 noname 0.0652 56 H4 7.3326 -3.6520 12.1417 H 1 noname 0.0288 57 H5 8.4916 -4.5071 11.1267 H 1 noname 0.0288 58 H6 4.0654 2.7582 11.9828 H 1 noname 0.0648 59 H7 10.5796 -3.9910 10.5967 H 1 noname 0.1318 60 H8 7.1125 -3.4380 9.1186 H 1 noname 0.0286 61 H9 5.8775 -3.1740 10.3567 H 1 noname 0.0286 62 H10 4.1424 3.5453 9.5337 H 1 noname 0.0502 63 H11 5.6784 3.1973 8.7386 H 1 noname 0.0502 64 H12 11.6377 -2.7199 8.2556 H 1 noname 0.0566 65 H13 5.3914 -5.2701 9.2917 H 1 noname 0.0515 66 H14 6.0284 -5.6501 10.9108 H 1 noname 0.0515 67 H15 13.1987 -4.6119 8.2317 H 1 noname 0.0290 68 H16 12.2697 -5.4290 9.5007 H 1 noname 0.0290 69 H17 5.3114 1.8273 6.4436 H 1 noname 0.0427 70 H18 5.9444 0.9322 7.8277 H 1 noname 0.0427 71 H19 3.6073 3.6634 7.0807 H 1 noname 0.0427 72 H20 2.8592 2.1813 6.4716 H 1 noname 0.0427 73 H21 10.6696 -2.9578 6.3257 H 1 noname 0.1319 74 H22 12.7947 -3.6178 11.0919 H 1 noname 0.0298 75 H23 5.1233 -0.6397 6.1657 H 1 noname 0.0243 76 H24 4.1282 -0.7287 7.6347 H 1 noname 0.0243 77 H25 3.5142 0.1082 6.1916 H 1 noname 0.0243 78 H26 1.1331 3.4944 7.4977 H 1 noname 0.0243 79 H27 1.4261 2.0623 8.5088 H 1 noname 0.0243 80 H28 2.0521 3.6514 9.0078 H 1 noname 0.0243 81 H29 9.0805 -5.3729 5.7787 H 1 noname 0.0569 82 H30 15.1897 -4.1078 11.3439 H 1 noname 0.0233 83 H31 14.3107 -5.5739 10.8619 H 1 noname 0.0233 84 H32 15.2728 -4.6798 9.6619 H 1 noname 0.0233 85 H33 14.5568 -1.9187 10.4509 H 1 noname 0.0233 86 H34 14.3477 -2.4097 8.7548 H 1 noname 0.0233 87 H35 12.9977 -1.6697 9.6478 H 1 noname 0.0233 88 H36 5.3952 -7.5920 9.8038 H 1 noname 0.1267 89 H37 6.1483 -8.9541 9.1718 H 1 noname 0.1267 90 H38 9.0654 -7.2971 8.2657 H 1 noname 0.1267 91 H39 8.2794 -8.7841 8.2757 H 1 noname 0.1267 92 H40 7.7984 -3.9218 4.2556 H 1 noname 0.0321 93 H41 12.0996 -4.2677 5.1337 H 1 noname 0.1319 94 H42 9.5704 -2.2417 3.7387 H 1 noname 0.0267 95 H43 9.4564 -1.6126 5.3927 H 1 noname 0.0267 96 H44 7.9103 -2.6897 7.0348 H 1 noname 0.0234 97 H45 7.1913 -4.2788 6.6948 H 1 noname 0.0234 98 H46 6.5052 -2.8217 5.9538 H 1 noname 0.0234 99 H47 12.3585 -5.8828 2.8496 H 1 noname 0.0581 100 H48 7.1642 -0.8726 4.9997 H 1 noname 0.0230 101 H49 7.1402 -1.6666 3.4056 H 1 noname 0.0230 102 H50 8.1973 -0.2655 3.6927 H 1 noname 0.0230 103 H51 12.6225 -2.8516 2.4816 H 1 noname 0.0337 104 H52 11.3375 -3.8316 1.7806 H 1 noname 0.0337 105 H53 15.3446 -3.8446 4.5728 H 1 noname 0.2213 106 H54 14.4365 -2.4155 1.0537 H 1 noname 0.0625 107 H55 12.2134 -5.9266 0.3917 H 1 noname 0.0625 108 H56 15.7826 -2.9044 -0.8953 H 1 noname 0.0622 109 H57 13.5674 -6.4126 -1.5533 H 1 noname 0.0622 110 H58 15.3515 -4.9025 -2.2012 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 53 1 6 4 6 1 7 4 7 2 8 5 8 1 9 5 9 1 10 5 54 1 11 6 10 1 12 7 11 1 13 7 55 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 56 1 18 9 57 1 19 10 15 1 20 10 11 2 21 11 58 1 22 13 16 1 23 13 59 1 24 14 17 1 25 14 60 1 26 14 61 1 27 15 18 1 28 15 62 1 29 15 63 1 30 16 19 1 31 16 20 1 32 16 64 1 33 17 21 1 34 17 65 1 35 17 66 1 36 18 22 1 37 18 23 1 38 19 24 2 39 19 25 1 40 20 26 1 41 20 67 1 42 20 68 1 43 21 27 2 44 22 28 1 45 22 69 1 46 22 70 1 47 23 29 1 48 23 71 1 49 23 72 1 50 25 30 1 51 25 73 1 52 26 31 1 53 26 32 1 54 26 74 1 55 27 33 1 56 27 34 1 57 28 75 1 58 28 76 1 59 28 77 1 60 29 78 1 61 29 79 1 62 29 80 1 63 30 35 1 64 30 36 1 65 30 81 1 66 31 82 1 67 31 83 1 68 31 84 1 69 32 85 1 70 32 86 1 71 32 87 1 72 33 88 1 73 33 89 1 74 34 90 1 75 34 91 1 76 35 37 2 77 35 38 1 78 36 39 1 79 36 40 1 80 36 92 1 81 38 41 1 82 38 93 1 83 39 42 1 84 39 94 1 85 39 95 1 86 40 96 1 87 40 97 1 88 40 98 1 89 41 43 1 90 41 44 1 91 41 99 1 92 42 100 1 93 42 101 1 94 42 102 1 95 43 45 2 96 43 46 1 97 44 47 1 98 44 103 1 99 44 104 1 100 46 105 1 101 47 48 2 102 47 49 1 103 48 50 1 104 48 106 1 105 49 51 2 106 49 107 1 107 50 52 2 108 50 108 1 109 51 52 1 110 51 109 1 111 52 110 1 @SUBSTRUCTURE 1 noname 1