@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439933 79 85 1 SMALL USER_CHARGES @ATOM 1 S1 6.7608 -7.2127 -8.2976 S.3 1 noname -0.1998 2 C1 8.4418 -7.5856 -8.0776 C.2 1 noname 0.0381 3 C2 6.7758 -6.4856 -6.7286 C.2 1 noname 0.0198 4 C3 9.2328 -8.2466 -9.0445 C.2 1 noname 0.0011 5 C4 8.9718 -7.1956 -6.8355 C.2 1 noname 0.0191 6 C5 8.0057 -6.5436 -6.0605 C.2 1 noname 0.0013 7 C6 5.6557 -5.8776 -6.1385 C.2 1 noname -0.0230 8 C7 8.7107 -8.6076 -10.3135 C.2 1 noname 0.0090 9 C8 10.5747 -8.5396 -8.7135 C.2 1 noname -0.0248 10 C9 10.3177 -7.4925 -6.5195 C.2 1 noname 0.0055 11 C10 8.1227 -5.9786 -4.7725 C.2 1 noname -0.0373 12 C11 5.7747 -5.3155 -4.8554 C.2 1 noname -0.0523 13 C12 8.0757 -7.6565 -11.1504 C.2 1 noname 0.0537 14 C13 8.8357 -9.9366 -10.7755 C.2 1 noname -0.0200 15 C14 11.1097 -8.1665 -7.4684 C.2 1 noname -0.0214 16 N1 10.8717 -7.1475 -5.3354 N.3 1 noname -0.1317 17 C15 7.0046 -5.3665 -4.1744 C.2 1 noname -0.0549 18 O1 7.9736 -6.3445 -10.7494 O.3 1 noname -0.1934 19 C16 7.5596 -8.0345 -12.4124 C.2 1 noname 0.0217 20 C17 8.3277 -10.3165 -12.0274 C.2 1 noname -0.0510 21 C18 11.0186 -8.0044 -4.2963 C.2 1 noname 0.1365 22 C19 7.3356 -5.3694 -11.4803 C.2 1 noname -0.0514 23 C20 6.9296 -7.0414 -13.1994 C.2 1 noname 0.0918 24 C21 7.6886 -9.3704 -12.8434 C.2 1 noname -0.0099 25 O2 10.6786 -9.2074 -4.3693 O.2 1 noname -0.2710 26 C22 11.5125 -7.4954 -3.0163 C.3 1 noname 0.0703 27 N2 7.2496 -4.1164 -10.9222 N.3 1 noname -0.1049 28 C23 6.8115 -5.7194 -12.7333 C.2 1 noname 0.0683 29 O3 6.4525 -7.3124 -14.3243 O.2 1 noname -0.2932 30 N3 10.3965 -7.4893 -2.0602 N.3 1 noname -0.3075 31 C24 7.7955 -3.8503 -9.6232 C.3 1 noname 0.0286 32 C25 6.6115 -2.9813 -11.5272 C.3 1 noname 0.0286 33 C26 10.8634 -7.1612 -0.7082 C.3 1 noname 0.0085 34 C27 6.6714 -3.3623 -8.6961 C.3 1 noname 0.0599 35 C28 5.4894 -2.4823 -10.6031 C.3 1 noname 0.0599 36 C29 9.6714 -7.2082 0.2598 C.3 1 noname 0.0108 37 O4 6.0134 -2.2482 -9.2961 O.3 1 noname -0.3786 38 N4 8.8683 -8.4401 0.0999 N.3 1 noname -0.3020 39 C30 9.6162 -9.6341 0.5509 C.3 1 noname -0.0017 40 C31 7.6112 -8.3071 0.8659 C.3 1 noname -0.0017 41 C32 8.7852 -10.9061 0.3270 C.3 1 noname -0.0403 42 C33 6.7132 -9.5330 0.6469 C.3 1 noname -0.0403 43 C34 7.4511 -10.8070 1.0780 C.3 1 noname -0.0509 44 H1 4.7657 -5.8426 -6.6374 H 1 noname 0.0637 45 H2 11.1777 -9.0185 -9.3845 H 1 noname 0.0630 46 H3 9.0026 -6.0005 -4.2614 H 1 noname 0.0629 47 H4 4.9676 -4.8705 -4.4173 H 1 noname 0.0623 48 H5 9.2927 -10.6435 -10.1954 H 1 noname 0.0630 49 H6 12.0837 -8.3874 -7.2554 H 1 noname 0.0639 50 H7 11.1146 -6.2194 -5.1984 H 1 noname 0.1371 51 H8 7.0876 -4.9585 -3.2423 H 1 noname 0.0622 52 H9 8.4216 -11.2814 -12.3444 H 1 noname 0.0623 53 H10 7.3226 -9.6594 -13.7523 H 1 noname 0.0631 54 H11 12.3175 -8.1413 -2.6623 H 1 noname 0.0525 55 H12 11.8905 -6.4793 -3.1353 H 1 noname 0.0525 56 H13 6.3395 -5.0363 -13.3202 H 1 noname 0.0702 57 H14 10.0284 -8.4442 -2.0232 H 1 noname 0.1227 58 H15 8.5474 -3.0643 -9.7071 H 1 noname 0.0459 59 H16 8.2655 -4.7203 -9.1631 H 1 noname 0.0459 60 H17 6.1805 -3.1833 -12.5041 H 1 noname 0.0459 61 H18 7.3475 -2.1853 -11.6422 H 1 noname 0.0459 62 H19 11.6244 -7.8752 -0.3901 H 1 noname 0.0441 63 H20 11.2914 -6.1582 -0.6981 H 1 noname 0.0441 64 H21 7.0914 -3.0642 -7.7351 H 1 noname 0.0580 65 H22 5.9534 -4.1683 -8.5391 H 1 noname 0.0580 66 H23 5.0744 -1.5552 -10.9991 H 1 noname 0.0580 67 H24 4.6994 -3.2342 -10.5511 H 1 noname 0.0580 68 H25 10.0353 -7.1241 1.2849 H 1 noname 0.0443 69 H26 9.0413 -6.3441 0.0439 H 1 noname 0.0443 70 H27 10.5382 -9.7340 -0.0210 H 1 noname 0.0430 71 H28 9.8652 -9.5450 1.6110 H 1 noname 0.0430 72 H29 7.0692 -7.4230 0.5289 H 1 noname 0.0430 73 H30 7.8282 -8.2030 1.9310 H 1 noname 0.0430 74 H31 9.3411 -11.7710 0.6890 H 1 noname 0.0279 75 H32 8.5931 -11.0260 -0.7399 H 1 noname 0.0279 76 H33 5.8011 -9.4260 1.2340 H 1 noname 0.0279 77 H34 6.4521 -9.6040 -0.4099 H 1 noname 0.0279 78 H35 7.6391 -10.7729 2.1521 H 1 noname 0.0267 79 H36 6.8381 -11.6790 0.8491 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 44 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 45 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 46 1 22 12 17 1 23 12 47 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 48 1 28 15 49 1 29 16 21 1 30 16 50 1 31 17 51 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 52 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 53 1 44 26 30 1 45 26 54 1 46 26 55 1 47 27 31 1 48 27 32 1 49 28 56 1 50 30 33 1 51 30 57 1 52 31 34 1 53 31 58 1 54 31 59 1 55 32 35 1 56 32 60 1 57 32 61 1 58 33 36 1 59 33 62 1 60 33 63 1 61 34 37 1 62 34 64 1 63 34 65 1 64 35 37 1 65 35 66 1 66 35 67 1 67 36 38 1 68 36 68 1 69 36 69 1 70 38 39 1 71 38 40 1 72 39 41 1 73 39 70 1 74 39 71 1 75 40 42 1 76 40 72 1 77 40 73 1 78 41 43 1 79 41 74 1 80 41 75 1 81 42 43 1 82 42 76 1 83 42 77 1 84 43 78 1 85 43 79 1 @SUBSTRUCTURE 1 noname 1