@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445125 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 31.7453 -4.5938 -5.2133 O.2 1 noname -0.2649 2 C1 31.4403 -3.3948 -5.0163 C.2 1 noname 0.1151 3 N1 30.9982 -2.9578 -3.8023 N.3 1 noname -0.1230 4 C2 31.5802 -2.4478 -6.0592 C.2 1 noname 0.0311 5 C3 30.7662 -3.6347 -2.6333 C.2 1 noname 0.0024 6 N2 31.1662 -1.1708 -5.8261 N.2 1 noname -0.2045 7 C4 32.1281 -2.7438 -7.3301 C.2 1 noname 0.0391 8 C5 30.3912 -2.8927 -1.4763 C.2 1 noname 0.0093 9 C6 30.9612 -5.0286 -2.4883 C.2 1 noname 0.0183 10 C7 31.2472 -0.1459 -6.7161 C.2 1 noname -0.0059 11 N3 32.5611 -3.9707 -7.6780 N.3 1 noname -0.1367 12 C8 32.2421 -1.7148 -8.2790 C.2 1 noname -0.0331 13 N4 30.0881 -1.5427 -1.5013 N.3 1 noname -0.1235 14 C9 30.3091 -3.5647 -0.2353 C.2 1 noname -0.0263 15 N5 30.8431 -5.6276 -1.2813 N.2 1 noname -0.2816 16 C10 30.7551 1.1350 -6.3610 C.2 1 noname -0.0033 17 C11 31.8101 -0.4148 -7.9800 C.2 1 noname -0.0005 18 C12 29.4081 -0.9047 -2.5932 C.3 1 noname 0.0183 19 C13 30.3901 -0.6607 -0.4073 C.3 1 noname 0.0033 20 C14 30.5351 -4.9436 -0.1593 C.2 1 noname -0.0075 21 C15 29.5622 1.2741 -5.6080 C.2 1 noname 0.0197 22 C16 31.4480 2.3070 -6.7440 C.2 1 noname -0.0307 23 C17 28.0911 -0.2637 -2.1152 C.3 1 noname 0.0173 24 C18 29.1041 -0.0617 0.1796 C.3 1 noname -0.0385 25 O2 28.8131 0.2022 -5.2330 O.3 1 noname -0.2725 26 C19 29.1021 2.5480 -5.2290 C.2 1 noname -0.0246 27 C20 30.9800 3.5780 -6.3709 C.2 1 noname -0.0663 28 N6 27.1541 -1.3186 -1.7211 N.3 1 noname -0.3265 29 C21 28.3401 0.6782 -0.9272 C.3 1 noname -0.0355 30 C22 27.9121 -0.3677 -6.1829 C.3 1 noname 0.0423 31 C23 29.8080 3.6990 -5.6089 C.2 1 noname -0.0483 32 H1 30.8492 -2.0018 -3.7592 H 1 noname 0.1376 33 H2 31.2111 -5.6136 -3.2812 H 1 noname 0.0856 34 H3 32.9340 -4.1257 -8.5590 H 1 noname 0.1243 35 H4 32.4980 -4.7037 -7.0440 H 1 noname 0.1243 36 H5 32.6400 -1.9098 -9.1989 H 1 noname 0.0640 37 H6 30.0371 -3.0677 0.6126 H 1 noname 0.0656 38 H7 31.8900 0.3171 -8.6869 H 1 noname 0.0646 39 H8 29.1321 -1.5996 -3.3851 H 1 noname 0.0450 40 H9 30.0541 -0.1317 -3.0121 H 1 noname 0.0450 41 H10 31.0080 0.1562 -0.7852 H 1 noname 0.0434 42 H11 30.9530 -1.1427 0.3916 H 1 noname 0.0434 43 H12 30.4560 -5.4315 0.7336 H 1 noname 0.0839 44 H13 32.3120 2.2441 -7.2859 H 1 noname 0.0630 45 H14 27.6511 0.3062 -2.9331 H 1 noname 0.0475 46 H15 29.3571 0.6382 0.9756 H 1 noname 0.0280 47 H16 28.4831 -0.8586 0.5896 H 1 noname 0.0280 48 H17 28.2461 2.6371 -4.6809 H 1 noname 0.0650 49 H18 31.4949 4.4141 -6.6509 H 1 noname 0.0622 50 H19 27.0341 -1.9225 -2.5361 H 1 noname 0.1187 51 H20 27.6350 -1.8766 -1.0131 H 1 noname 0.1187 52 H21 28.9310 1.5302 -1.2651 H 1 noname 0.0283 53 H22 27.3871 1.0392 -0.5381 H 1 noname 0.0283 54 H23 27.3901 -1.2016 -5.7138 H 1 noname 0.0535 55 H24 27.1781 0.3753 -6.4998 H 1 noname 0.0535 56 H25 28.4551 -0.7366 -7.0538 H 1 noname 0.0535 57 H26 29.4690 4.6210 -5.3359 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 32 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 12 2 13 8 13 1 14 8 14 1 15 9 15 2 16 9 33 1 17 10 16 1 18 10 17 2 19 11 34 1 20 11 35 1 21 12 17 1 22 12 36 1 23 13 18 1 24 13 19 1 25 14 20 2 26 14 37 1 27 15 20 1 28 16 21 2 29 16 22 1 30 17 38 1 31 18 23 1 32 18 39 1 33 18 40 1 34 19 24 1 35 19 41 1 36 19 42 1 37 20 43 1 38 21 25 1 39 21 26 1 40 22 27 2 41 22 44 1 42 23 28 1 43 23 29 1 44 23 45 1 45 24 29 1 46 24 46 1 47 24 47 1 48 25 30 1 49 26 31 2 50 26 48 1 51 27 31 1 52 27 49 1 53 28 50 1 54 28 51 1 55 29 52 1 56 29 53 1 57 30 54 1 58 30 55 1 59 30 56 1 60 31 57 1 @SUBSTRUCTURE 1 noname 1