@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441685 141 141 1 SMALL USER_CHARGES @ATOM 1 O1 7.0287 -10.0643 -3.8215 O.2 1 noname -0.2493 2 C1 7.9328 -10.6952 -3.2985 C.2 1 noname 0.1441 3 O2 7.6427 -11.4962 -2.2894 O.3 1 noname -0.2138 4 C2 9.2868 -10.5782 -3.7775 C.3 1 noname 0.1025 5 N1 10.0978 -10.1101 -2.7034 N.3 1 noname -0.0647 6 C3 9.8188 -11.9442 -4.2795 C.3 1 noname -0.0190 7 C4 10.7148 -8.9100 -2.6793 C.2 1 noname 0.0508 8 C5 11.3228 -11.8481 -4.6185 C.3 1 noname -0.0515 9 C6 9.0187 -12.3982 -5.5165 C.3 1 noname -0.0605 10 O3 10.5277 -8.0769 -3.5953 O.2 1 noname -0.2892 11 C7 11.6258 -8.6159 -1.5602 C.3 1 noname 0.1109 12 C8 11.9358 -13.1932 -5.0304 C.3 1 noname -0.0650 13 N2 12.7248 -9.5189 -1.6161 N.3 1 noname -0.0647 14 C9 12.1768 -7.1788 -1.6312 C.3 1 noname 0.0675 15 C10 12.8448 -10.6500 -0.8811 C.2 1 noname 0.0501 16 O4 13.0678 -6.9388 -0.5510 O.3 1 noname -0.3941 17 O5 11.9237 -10.9890 -0.1040 O.2 1 noname -0.2898 18 C11 14.0268 -11.5230 -1.0410 C.3 1 noname 0.0931 19 N3 14.9788 -10.8649 -1.8740 N.3 1 noname -0.0661 20 C12 14.6758 -11.8360 0.3250 C.3 1 noname 0.0113 21 C13 15.3918 -11.3129 -3.0810 C.2 1 noname 0.0494 22 C14 15.8248 -12.7400 0.1780 C.2 1 noname -0.0675 23 O6 15.0527 -12.4459 -3.4890 O.2 1 noname -0.2900 24 C15 16.1558 -10.4157 -3.9721 C.3 1 noname 0.0878 25 N4 15.7978 -13.9720 -0.3389 N.3 1 noname -0.0483 26 C16 17.1469 -12.4839 0.5211 C.2 1 noname 0.0121 27 N5 16.3068 -9.1336 -3.3720 N.3 1 noname -0.0664 28 C17 15.4027 -10.2027 -5.3051 C.3 1 noname -0.0271 29 C18 17.0458 -14.4610 -0.3199 C.2 1 noname -0.0518 30 N6 17.8898 -13.5570 0.2071 N.2 1 noname -0.2418 31 C19 17.4668 -8.5095 -3.0949 C.2 1 noname 0.0493 32 C20 14.0736 -9.4446 -5.1101 C.3 1 noname -0.0314 33 O7 18.5748 -9.0315 -3.3499 O.2 1 noname -0.2900 34 C21 17.3727 -7.1704 -2.4928 C.3 1 noname 0.0878 35 C22 13.3135 -9.2875 -6.4311 C.3 1 noname 0.0419 36 N7 16.6276 -6.3713 -3.4058 N.3 1 noname -0.0664 37 C23 16.6406 -7.2254 -1.1307 C.3 1 noname -0.0271 38 N8 12.0874 -8.7175 -6.1430 N.2 1 noname -0.2644 39 C24 16.3726 -5.0532 -3.2647 C.2 1 noname 0.0493 40 C25 17.2766 -8.2124 -0.1326 C.3 1 noname -0.0314 41 C26 11.1433 -8.4404 -7.0040 C.2 1 noname -0.1445 42 O8 16.8606 -4.3911 -2.3226 O.2 1 noname -0.2900 43 C27 15.4524 -4.4201 -4.2287 C.3 1 noname 0.0880 44 C28 16.6035 -8.1073 1.2434 C.3 1 noname 0.0419 45 N9 11.2872 -8.6694 -8.3161 N.3 1 noname -0.1342 46 N10 10.0052 -7.9163 -6.5410 N.3 1 noname -0.1342 47 N11 15.8654 -4.6761 -5.5688 N.3 1 noname -0.0664 48 C29 14.0383 -5.0071 -4.0247 C.3 1 noname -0.0265 49 N12 15.2494 -8.3773 1.1325 N.2 1 noname -0.2644 50 C30 16.9834 -4.1630 -6.1278 C.2 1 noname 0.0493 51 C31 12.9802 -4.4150 -4.9777 C.3 1 noname -0.0451 52 C32 14.3973 -8.3902 2.1256 C.2 1 noname -0.1445 53 O9 17.6975 -3.3519 -5.4957 O.2 1 noname -0.2900 54 C33 17.3854 -4.6000 -7.4738 C.3 1 noname 0.0880 55 C34 11.6621 -5.1850 -4.8037 C.3 1 noname -0.0627 56 C35 12.7432 -2.9209 -4.7017 C.3 1 noname -0.0627 57 N13 14.7773 -8.1461 3.3877 N.3 1 noname -0.1342 58 N14 13.1142 -8.6582 1.8646 N.3 1 noname -0.1342 59 N15 17.5764 -6.0130 -7.4448 N.3 1 noname -0.0676 60 C36 16.3023 -4.2379 -8.5118 C.3 1 noname -0.0265 61 C37 18.7624 -6.6270 -7.6438 C.2 1 noname 0.0474 62 C38 16.6723 -4.6808 -9.9429 C.3 1 noname -0.0451 63 O10 19.7964 -5.9729 -7.9017 O.2 1 noname -0.2913 64 C39 18.8313 -8.0880 -7.5437 C.3 1 noname 0.0674 65 C40 15.4922 -4.3938 -10.8839 C.3 1 noname -0.0627 66 C41 17.9273 -3.9527 -10.4549 C.3 1 noname -0.0627 67 N16 18.3713 -8.5320 -6.2246 N.3 1 noname -0.3229 68 H1 6.6936 -11.4952 -2.0483 H 1 noname 0.2213 69 H2 9.3037 -9.8761 -4.6145 H 1 noname 0.0581 70 H3 10.2388 -10.7041 -1.9493 H 1 noname 0.1319 71 H4 9.6927 -12.6862 -3.4884 H 1 noname 0.0321 72 H5 11.4628 -11.1331 -5.4274 H 1 noname 0.0267 73 H6 11.8668 -11.4990 -3.7414 H 1 noname 0.0267 74 H7 9.3347 -13.3962 -5.8195 H 1 noname 0.0234 75 H8 7.9546 -12.4312 -5.2845 H 1 noname 0.0234 76 H9 9.1847 -11.7021 -6.3385 H 1 noname 0.0234 77 H10 11.0737 -8.7239 -0.6241 H 1 noname 0.0590 78 H11 13.0148 -13.0771 -5.1274 H 1 noname 0.0230 79 H12 11.7227 -13.9442 -4.2693 H 1 noname 0.0230 80 H13 11.5287 -13.5151 -5.9875 H 1 noname 0.0230 81 H14 13.4258 -9.3279 -2.2552 H 1 noname 0.1319 82 H15 12.7138 -7.0348 -2.5692 H 1 noname 0.0585 83 H16 11.3537 -6.4647 -1.5771 H 1 noname 0.0585 84 H17 13.4558 -6.0386 -0.5350 H 1 noname 0.2101 85 H18 13.6847 -12.4590 -1.4880 H 1 noname 0.0570 86 H19 15.3098 -10.0028 -1.5780 H 1 noname 0.1319 87 H20 13.9427 -12.3169 0.9751 H 1 noname 0.0351 88 H21 15.0017 -10.9089 0.7960 H 1 noname 0.0351 89 H22 17.1238 -10.8747 -4.1810 H 1 noname 0.0566 90 H23 15.0127 -14.4290 -0.6799 H 1 noname 0.1534 91 H24 17.4968 -11.6198 0.9361 H 1 noname 0.0856 92 H25 15.4947 -8.6556 -3.1489 H 1 noname 0.1318 93 H26 16.0367 -9.6276 -5.9801 H 1 noname 0.0288 94 H27 15.2027 -11.1717 -5.7681 H 1 noname 0.0288 95 H28 17.3168 -15.3840 -0.6598 H 1 noname 0.1013 96 H29 13.4445 -9.9905 -4.4070 H 1 noname 0.0286 97 H30 14.2716 -8.4515 -4.7060 H 1 noname 0.0286 98 H31 18.3737 -6.7554 -2.3588 H 1 noname 0.0566 99 H32 13.8835 -8.6475 -7.1071 H 1 noname 0.0515 100 H33 13.1714 -10.2706 -6.8861 H 1 noname 0.0515 101 H34 16.2546 -6.8083 -4.1868 H 1 noname 0.1318 102 H35 15.5985 -7.5093 -1.2917 H 1 noname 0.0288 103 H36 16.6606 -6.2333 -0.6806 H 1 noname 0.0288 104 H37 18.3377 -7.9823 -0.0275 H 1 noname 0.0286 105 H38 17.1686 -9.2344 -0.4986 H 1 noname 0.0286 106 H39 15.4224 -3.3450 -4.0437 H 1 noname 0.0566 107 H40 17.0725 -8.8263 1.9175 H 1 noname 0.0515 108 H41 16.7505 -7.0992 1.6365 H 1 noname 0.0515 109 H42 10.5691 -8.4543 -8.9301 H 1 noname 0.1267 110 H43 12.1133 -9.0504 -8.6511 H 1 noname 0.1267 111 H44 9.2801 -7.7013 -7.1460 H 1 noname 0.1267 112 H45 9.9061 -7.7623 -5.5869 H 1 noname 0.1267 113 H46 15.3184 -5.2650 -6.1088 H 1 noname 0.1318 114 H47 13.7182 -4.8261 -2.9966 H 1 noname 0.0290 115 H48 14.0763 -6.0851 -4.1907 H 1 noname 0.0290 116 H49 13.3122 -4.5350 -6.0088 H 1 noname 0.0298 117 H50 18.3084 -4.0789 -7.7348 H 1 noname 0.0566 118 H51 11.3040 -5.0890 -3.7786 H 1 noname 0.0233 119 H52 11.8231 -6.2401 -5.0276 H 1 noname 0.0233 120 H53 10.9100 -4.7890 -5.4867 H 1 noname 0.0233 121 H54 13.6502 -2.3538 -4.9097 H 1 noname 0.0233 122 H55 12.4561 -2.7748 -3.6596 H 1 noname 0.0233 123 H56 11.9451 -2.5528 -5.3477 H 1 noname 0.0233 124 H57 15.7073 -7.9511 3.5808 H 1 noname 0.1267 125 H58 14.1262 -8.1631 4.1058 H 1 noname 0.1267 126 H59 12.8352 -8.8171 0.9486 H 1 noname 0.1267 127 H60 12.4611 -8.6801 2.5797 H 1 noname 0.1267 128 H61 16.8143 -6.5740 -7.2377 H 1 noname 0.1318 129 H62 16.1502 -3.1568 -8.5088 H 1 noname 0.0290 130 H63 15.3632 -4.7199 -8.2348 H 1 noname 0.0290 131 H64 16.8612 -5.7549 -9.9508 H 1 noname 0.0298 132 H65 19.8584 -8.4210 -7.6957 H 1 noname 0.0522 133 H66 18.1963 -8.5310 -8.3107 H 1 noname 0.0522 134 H67 15.2781 -3.3246 -10.8979 H 1 noname 0.0233 135 H68 14.6090 -4.9328 -10.5398 H 1 noname 0.0233 136 H69 15.7381 -4.7247 -11.8939 H 1 noname 0.0233 137 H70 18.7993 -4.2637 -9.8798 H 1 noname 0.0233 138 H71 17.7962 -2.8746 -10.3598 H 1 noname 0.0233 139 H72 18.0942 -4.2037 -11.5029 H 1 noname 0.0233 140 H73 19.0093 -8.1319 -5.5315 H 1 noname 0.1188 141 H74 18.5012 -9.5450 -6.1876 H 1 noname 0.1188 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 68 1 5 4 5 1 6 4 6 1 7 4 69 1 8 5 7 1 9 5 70 1 10 6 8 1 11 6 9 1 12 6 71 1 13 7 10 2 14 7 11 1 15 8 12 1 16 8 72 1 17 8 73 1 18 9 74 1 19 9 75 1 20 9 76 1 21 11 13 1 22 11 14 1 23 11 77 1 24 12 78 1 25 12 79 1 26 12 80 1 27 13 15 1 28 13 81 1 29 14 16 1 30 14 82 1 31 14 83 1 32 15 17 2 33 15 18 1 34 16 84 1 35 18 19 1 36 18 20 1 37 18 85 1 38 19 21 1 39 19 86 1 40 20 22 1 41 20 87 1 42 20 88 1 43 21 23 2 44 21 24 1 45 22 25 1 46 22 26 2 47 24 27 1 48 24 28 1 49 24 89 1 50 25 29 1 51 25 90 1 52 26 30 1 53 26 91 1 54 27 31 1 55 27 92 1 56 28 32 1 57 28 93 1 58 28 94 1 59 29 30 2 60 29 95 1 61 31 33 2 62 31 34 1 63 32 35 1 64 32 96 1 65 32 97 1 66 34 36 1 67 34 37 1 68 34 98 1 69 35 38 1 70 35 99 1 71 35 100 1 72 36 39 1 73 36 101 1 74 37 40 1 75 37 102 1 76 37 103 1 77 38 41 2 78 39 42 2 79 39 43 1 80 40 44 1 81 40 104 1 82 40 105 1 83 41 45 1 84 41 46 1 85 43 47 1 86 43 48 1 87 43 106 1 88 44 49 1 89 44 107 1 90 44 108 1 91 45 109 1 92 45 110 1 93 46 111 1 94 46 112 1 95 47 50 1 96 47 113 1 97 48 51 1 98 48 114 1 99 48 115 1 100 49 52 2 101 50 53 2 102 50 54 1 103 51 55 1 104 51 56 1 105 51 116 1 106 52 57 1 107 52 58 1 108 54 59 1 109 54 60 1 110 54 117 1 111 55 118 1 112 55 119 1 113 55 120 1 114 56 121 1 115 56 122 1 116 56 123 1 117 57 124 1 118 57 125 1 119 58 126 1 120 58 127 1 121 59 61 1 122 59 128 1 123 60 62 1 124 60 129 1 125 60 130 1 126 61 63 2 127 61 64 1 128 62 65 1 129 62 66 1 130 62 131 1 131 64 67 1 132 64 132 1 133 64 133 1 134 65 134 1 135 65 135 1 136 65 136 1 137 66 137 1 138 66 138 1 139 66 139 1 140 67 140 1 141 67 141 1 @SUBSTRUCTURE 1 noname 1