@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446601 79 84 1 SMALL USER_CHARGES @ATOM 1 F1 8.7029 -1.4906 5.0043 F 1 noname -0.1530 2 C1 9.6368 -1.7226 4.1243 C.2 1 noname 0.0669 3 C2 9.6378 -2.9236 3.3854 C.2 1 noname 0.0544 4 C3 10.6428 -0.7605 3.9254 C.2 1 noname 0.0409 5 O1 8.6197 -3.8165 3.6154 O.3 1 noname -0.1899 6 C4 10.6607 -3.1325 2.4334 C.2 1 noname 0.0039 7 C5 11.6657 -0.9695 2.9814 C.2 1 noname 0.0057 8 C6 8.6637 -5.1295 3.2395 C.2 1 noname 0.0164 9 C7 11.6637 -2.1685 2.2355 C.2 1 noname -0.0130 10 N1 12.5687 -0.0064 2.8625 N.2 1 noname -0.2315 11 C8 7.9437 -5.5824 2.1125 C.2 1 noname 0.0038 12 C9 9.4237 -6.0364 3.9995 C.2 1 noname -0.0059 13 C10 13.6056 0.0895 2.0615 C.2 1 noname 0.0597 14 C11 8.0246 -6.9564 1.7706 C.2 1 noname 0.0407 15 C12 7.1636 -4.7193 1.3166 C.2 1 noname 0.0234 16 C13 9.4666 -7.3854 3.6166 C.2 1 noname -0.0051 17 C14 14.4696 1.2096 2.0715 C.2 1 noname 0.0907 18 N2 8.7746 -7.7973 2.5256 N.2 1 noname -0.2634 19 C15 7.3366 -7.4453 0.6487 C.2 1 noname 0.0346 20 C16 6.4716 -5.2073 0.1876 C.2 1 noname 0.0426 21 C17 15.5656 1.2726 1.1926 C.2 1 noname 0.0462 22 C18 14.2976 2.3186 2.9426 C.2 1 noname 0.0881 23 C19 6.5625 -6.5743 -0.1422 C.2 1 noname 0.0550 24 O2 5.6956 -4.4173 -0.6143 O.3 1 noname -0.2657 25 O3 15.7795 0.2387 0.3357 O.3 1 noname -0.2626 26 N3 16.4175 2.3596 1.1857 N.3 1 noname -0.0957 27 O4 13.3655 2.3917 3.7726 O.2 1 noname -0.2815 28 N4 15.1545 3.3656 2.9076 N.3 1 noname 0.0972 29 O5 5.9015 -7.0172 -1.2471 O.3 1 noname -0.2611 30 C20 5.4625 -3.0322 -0.3442 C.3 1 noname 0.0424 31 C21 16.2005 3.4037 2.0527 C.2 1 noname 0.0966 32 C22 17.4705 2.4027 0.3207 C.2 1 noname -0.0152 33 C23 5.0664 -8.1752 -1.1751 C.3 1 noname 0.0547 34 O6 16.9375 4.4157 2.0937 O.2 1 noname -0.2614 35 C24 18.7274 1.8907 0.7027 C.2 1 noname -0.0250 36 C25 17.3114 2.9557 -0.9662 C.2 1 noname -0.0250 37 C26 4.2574 -8.2972 -2.4751 C.3 1 noname -0.0162 38 C27 19.8124 1.9348 -0.1901 C.2 1 noname -0.0512 39 C28 18.3964 2.9998 -1.8591 C.2 1 noname -0.0512 40 C29 3.5883 -6.9621 -2.8500 C.3 1 noname 0.0006 41 C30 19.6464 2.4898 -1.4711 C.2 1 noname -0.0534 42 N5 2.9213 -6.3371 -1.6900 N.3 1 noname -0.2986 43 C31 1.6842 -7.0550 -1.3219 C.3 1 noname 0.0219 44 C32 2.6132 -4.9231 -1.9799 C.3 1 noname 0.0219 45 C33 1.0562 -6.3950 -0.0849 C.3 1 noname 0.0595 46 C34 1.9942 -4.2700 -0.7369 C.3 1 noname 0.0595 47 O7 0.8402 -5.0090 -0.3408 O.3 1 noname -0.3786 48 H1 10.6297 0.1024 4.4725 H 1 noname 0.0677 49 H2 10.6777 -3.9865 1.8765 H 1 noname 0.0652 50 H3 12.3887 -2.3494 1.5415 H 1 noname 0.0646 51 H4 9.9407 -5.7174 4.8196 H 1 noname 0.0666 52 H5 13.7956 -0.6673 1.4025 H 1 noname 0.0849 53 H6 7.1006 -3.7293 1.5576 H 1 noname 0.0659 54 H7 10.0156 -8.0553 4.1556 H 1 noname 0.0840 55 H8 7.4055 -8.4323 0.4027 H 1 noname 0.0674 56 H9 16.5575 0.3407 -0.2502 H 1 noname 0.2193 57 H10 15.0145 4.1097 3.5127 H 1 noname 0.1418 58 H11 6.4035 -2.4802 -0.3571 H 1 noname 0.0535 59 H12 4.9795 -2.9122 0.6267 H 1 noname 0.0535 60 H13 4.8075 -2.6272 -1.1152 H 1 noname 0.0535 61 H14 4.3724 -8.0812 -0.3371 H 1 noname 0.0572 62 H15 5.6684 -9.0752 -1.0421 H 1 noname 0.0572 63 H16 18.8544 1.4867 1.6318 H 1 noname 0.0639 64 H17 16.4054 3.3288 -1.2531 H 1 noname 0.0639 65 H18 3.4983 -9.0691 -2.3530 H 1 noname 0.0303 66 H19 4.9263 -8.5911 -3.2840 H 1 noname 0.0303 67 H20 20.7204 1.5638 0.0908 H 1 noname 0.0623 68 H21 18.2753 3.4028 -2.7891 H 1 noname 0.0623 69 H22 2.8733 -7.1261 -3.6590 H 1 noname 0.0431 70 H23 4.3713 -6.2941 -3.2130 H 1 noname 0.0431 71 H24 20.4343 2.5228 -2.1181 H 1 noname 0.0622 72 H25 0.9702 -7.0250 -2.1469 H 1 noname 0.0454 73 H26 1.9082 -8.0940 -1.0819 H 1 noname 0.0454 74 H27 3.5292 -4.3900 -2.2359 H 1 noname 0.0454 75 H28 1.9122 -4.8520 -2.8139 H 1 noname 0.0454 76 H29 0.1051 -6.8750 0.1420 H 1 noname 0.0579 77 H30 1.7281 -6.5090 0.7671 H 1 noname 0.0579 78 H31 2.7242 -4.2660 0.0741 H 1 noname 0.0579 79 H32 1.7072 -3.2440 -0.9669 H 1 noname 0.0579 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 48 1 8 5 8 1 9 6 9 2 10 6 49 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 50 1 16 10 13 2 17 11 14 1 18 11 15 2 19 12 16 1 20 12 51 1 21 13 17 1 22 13 52 1 23 14 18 1 24 14 19 2 25 15 20 1 26 15 53 1 27 16 18 2 28 16 54 1 29 17 21 2 30 17 22 1 31 19 23 1 32 19 55 1 33 20 24 1 34 20 23 2 35 21 25 1 36 21 26 1 37 22 27 2 38 22 28 1 39 23 29 1 40 24 30 1 41 25 56 1 42 26 31 1 43 26 32 1 44 28 31 1 45 28 57 1 46 29 33 1 47 30 58 1 48 30 59 1 49 30 60 1 50 31 34 2 51 32 35 2 52 32 36 1 53 33 37 1 54 33 61 1 55 33 62 1 56 35 38 1 57 35 63 1 58 36 39 2 59 36 64 1 60 37 40 1 61 37 65 1 62 37 66 1 63 38 41 2 64 38 67 1 65 39 41 1 66 39 68 1 67 40 42 1 68 40 69 1 69 40 70 1 70 41 71 1 71 42 43 1 72 42 44 1 73 43 45 1 74 43 72 1 75 43 73 1 76 44 46 1 77 44 74 1 78 44 75 1 79 45 47 1 80 45 76 1 81 45 77 1 82 46 47 1 83 46 78 1 84 46 79 1 @SUBSTRUCTURE 1 noname 1