@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447078 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 24.8287 3.1253 6.1678 O.2 1 noname -0.2904 2 C1 23.7786 2.5454 6.5159 C.2 1 noname 0.0583 3 N1 22.5805 2.9984 6.0689 N.3 1 noname 0.0400 4 C2 23.8286 1.4234 7.3630 C.2 1 noname 0.0684 5 C3 21.4265 2.3784 6.4340 C.2 1 noname -0.0081 6 C4 22.6165 0.8074 7.7200 C.2 1 noname -0.0239 7 N2 21.4874 1.3325 7.2310 N.2 1 noname -0.2268 8 C5 20.1294 2.8525 5.9400 C.3 1 noname 0.0751 9 N3 22.5215 -0.3045 8.5260 N.3 1 noname -0.1067 10 C6 20.0433 2.7415 4.4740 C.2 1 noname 0.1367 11 C7 23.6364 -0.9854 9.1231 C.3 1 noname 0.0281 12 C8 21.2554 -0.9114 8.8281 C.3 1 noname 0.0281 13 O2 20.0843 3.8196 3.8400 O.2 1 noname -0.2721 14 N4 19.9113 1.5326 3.8370 N.3 1 noname -0.1292 15 C9 23.6564 -2.4434 8.6382 C.3 1 noname 0.0599 16 C10 21.2643 -2.3684 8.3381 C.3 1 noname 0.0599 17 C11 19.8423 1.3106 2.4990 C.2 1 noname -0.0130 18 C12 19.8053 0.2956 4.5491 C.3 1 noname 0.0150 19 O3 22.3893 -3.0484 8.8922 O.3 1 noname -0.3786 20 C13 19.6632 -0.0503 2.2491 C.2 1 noname -0.0186 21 C14 19.9342 2.2086 1.4150 C.2 1 noname -0.0325 22 C15 19.6092 -0.8053 3.4931 C.3 1 noname -0.0122 23 C16 19.5642 -0.5622 0.9401 C.2 1 noname -0.0353 24 C17 19.8392 1.7207 0.1001 C.2 1 noname -0.0507 25 C18 19.6541 0.3447 -0.1358 C.2 1 noname -0.0509 26 C19 19.3751 -2.0072 0.7011 C.3 1 noname 0.0238 27 N5 20.4741 -2.8142 1.2762 N.3 1 noname -0.2964 28 C20 20.0990 -4.2402 1.2772 C.3 1 noname 0.0114 29 C21 21.7371 -2.6301 0.5292 C.3 1 noname 0.0114 30 C22 21.2120 -5.0811 1.9233 C.3 1 noname 0.0108 31 C23 22.8561 -3.4651 1.1733 C.3 1 noname 0.0108 32 N6 22.5140 -4.8991 1.2513 N.3 1 noname -0.3037 33 C24 22.5579 -5.5570 -0.0676 C.3 1 noname -0.0132 34 H1 22.5495 3.7684 5.4799 H 1 noname 0.1386 35 H2 24.7305 1.0844 7.6900 H 1 noname 0.0708 36 H3 20.0174 3.8976 6.2330 H 1 noname 0.0438 37 H4 19.3183 2.2826 6.3940 H 1 noname 0.0438 38 H5 23.5114 -0.9804 10.2062 H 1 noname 0.0459 39 H6 24.6024 -0.5414 8.8982 H 1 noname 0.0459 40 H7 21.1073 -0.9054 9.9092 H 1 noname 0.0459 41 H8 20.4073 -0.4034 8.3691 H 1 noname 0.0459 42 H9 23.8664 -2.4683 7.5672 H 1 noname 0.0580 43 H10 24.4334 -2.9944 9.1682 H 1 noname 0.0580 44 H11 20.3483 -2.8664 8.6542 H 1 noname 0.0580 45 H12 21.3243 -2.3854 7.2491 H 1 noname 0.0580 46 H13 18.9502 0.3106 5.2281 H 1 noname 0.0443 47 H14 20.7183 0.0916 5.1091 H 1 noname 0.0443 48 H15 20.0712 3.2067 1.5691 H 1 noname 0.0639 49 H16 20.4172 -1.5363 3.5441 H 1 noname 0.0330 50 H17 18.6402 -1.2943 3.6091 H 1 noname 0.0330 51 H18 19.9051 2.3668 -0.6868 H 1 noname 0.0623 52 H19 19.5881 0.0058 -1.0958 H 1 noname 0.0626 53 H20 19.2941 -2.2172 -0.3678 H 1 noname 0.0481 54 H21 18.4341 -2.2972 1.1721 H 1 noname 0.0481 55 H22 19.9170 -4.5862 0.2582 H 1 noname 0.0444 56 H23 19.1870 -4.3751 1.8603 H 1 noname 0.0444 57 H24 21.6081 -2.9231 -0.5136 H 1 noname 0.0444 58 H25 22.0381 -1.5831 0.5623 H 1 noname 0.0444 59 H26 21.3130 -4.7771 2.9663 H 1 noname 0.0443 60 H27 20.9280 -6.1341 1.9003 H 1 noname 0.0443 61 H28 23.0270 -3.0920 2.1843 H 1 noname 0.0443 62 H29 23.7760 -3.3361 0.6013 H 1 noname 0.0443 63 H30 21.8279 -5.1230 -0.7505 H 1 noname 0.0394 64 H31 22.3459 -6.6200 0.0484 H 1 noname 0.0394 65 H32 23.5539 -5.4460 -0.4955 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 34 1 6 4 6 2 7 4 35 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 7 1 12 8 10 1 13 8 36 1 14 8 37 1 15 9 11 1 16 9 12 1 17 10 13 2 18 10 14 1 19 11 15 1 20 11 38 1 21 11 39 1 22 12 16 1 23 12 40 1 24 12 41 1 25 14 17 1 26 14 18 1 27 15 19 1 28 15 42 1 29 15 43 1 30 16 19 1 31 16 44 1 32 16 45 1 33 17 20 2 34 17 21 1 35 18 22 1 36 18 46 1 37 18 47 1 38 20 23 1 39 20 22 1 40 21 24 2 41 21 48 1 42 22 49 1 43 22 50 1 44 23 25 2 45 23 26 1 46 24 25 1 47 24 51 1 48 25 52 1 49 26 27 1 50 26 53 1 51 26 54 1 52 27 28 1 53 27 29 1 54 28 30 1 55 28 55 1 56 28 56 1 57 29 31 1 58 29 57 1 59 29 58 1 60 30 32 1 61 30 59 1 62 30 60 1 63 31 32 1 64 31 61 1 65 31 62 1 66 32 33 1 67 33 63 1 68 33 64 1 69 33 65 1 @SUBSTRUCTURE 1 noname 1