@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439785 77 81 1 SMALL USER_CHARGES @ATOM 1 F1 8.8033 -16.1511 5.8041 F 1 noname -0.1536 2 C1 8.2393 -17.2520 6.2211 C.2 1 noname 0.0621 3 C2 7.9772 -18.3030 5.3202 C.2 1 noname 0.0523 4 C3 7.9072 -17.3800 7.5812 C.2 1 noname 0.0275 5 O1 8.2952 -18.1169 3.9982 O.3 1 noname -0.1901 6 C4 7.3672 -19.4799 5.8042 C.2 1 noname -0.0008 7 C5 7.2882 -18.5539 8.0642 C.2 1 noname -0.0130 8 C6 8.6481 -19.1329 3.1533 C.2 1 noname 0.0164 9 C7 7.0332 -19.6039 7.1633 C.2 1 noname -0.0266 10 N1 6.9572 -18.7549 9.3673 N.3 1 noname -0.1294 11 C8 7.8191 -19.4739 2.0623 C.2 1 noname 0.0038 12 C9 9.8681 -19.8078 3.3443 C.2 1 noname -0.0059 13 C10 6.5321 -17.8229 10.2613 C.2 1 noname 0.0847 14 C11 8.2490 -20.5008 1.1844 C.2 1 noname 0.0407 15 C12 6.5830 -18.8378 1.8254 C.2 1 noname 0.0234 16 C13 10.2411 -20.8208 2.4484 C.2 1 noname -0.0051 17 O2 6.3931 -16.6148 9.9663 O.2 1 noname -0.2617 18 N2 6.2181 -18.1818 11.5203 N.3 1 noname 0.0752 19 N3 9.4290 -21.1297 1.4084 N.2 1 noname -0.2634 20 C14 7.4580 -20.8627 0.0814 C.2 1 noname 0.0346 21 C15 5.7820 -19.2158 0.7334 C.2 1 noname 0.0426 22 N4 6.3080 -19.3768 11.9244 N.2 1 noname -0.2662 23 C16 6.2290 -20.2167 -0.1544 C.2 1 noname 0.0550 24 O3 4.6030 -18.5587 0.5525 O.3 1 noname -0.2657 25 C17 6.0100 -19.7227 13.1204 C.2 1 noname 0.0139 26 O4 5.4550 -20.5276 -1.2304 O.3 1 noname -0.2611 27 C18 3.3749 -19.2917 0.5935 C.3 1 noname 0.0424 28 C19 6.1169 -21.0297 13.5585 C.2 1 noname -0.0304 29 C20 6.0399 -20.6726 -2.5263 C.3 1 noname 0.0547 30 C21 6.5059 -22.0806 12.6995 C.2 1 noname -0.0271 31 C22 5.8319 -21.3356 14.9055 C.2 1 noname -0.0271 32 C23 4.9289 -20.7545 -3.5843 C.3 1 noname -0.0162 33 C24 6.6108 -23.3966 13.1776 C.2 1 noname -0.0196 34 C25 5.9388 -22.6526 15.3815 C.2 1 noname -0.0196 35 C26 3.8929 -19.6275 -3.4132 C.3 1 noname 0.0006 36 C27 6.3318 -23.7065 14.5266 C.2 1 noname -0.0019 37 N5 4.5338 -18.3145 -3.1972 N.3 1 noname -0.2986 38 C28 6.4567 -25.1115 14.9997 C.3 1 noname 0.4161 39 C29 3.5428 -17.3374 -2.7022 C.3 1 noname 0.0219 40 C30 5.1578 -17.8064 -4.4362 C.3 1 noname 0.0219 41 F2 6.1577 -25.2845 16.3317 F 1 noname -0.1661 42 F3 5.6097 -25.9275 14.2887 F 1 noname -0.1661 43 F4 7.7437 -25.5594 14.8177 F 1 noname -0.1661 44 C31 4.2367 -15.9984 -2.4181 C.3 1 noname 0.0595 45 C32 5.8427 -16.4614 -4.1551 C.3 1 noname 0.0595 46 O5 4.8966 -15.5504 -3.5991 O.3 1 noname -0.3786 47 H1 8.1222 -16.6159 8.2222 H 1 noname 0.0671 48 H2 7.1592 -20.2489 5.1673 H 1 noname 0.0651 49 H3 6.5942 -20.4649 7.4943 H 1 noname 0.0640 50 H4 6.9831 -19.6699 9.6873 H 1 noname 0.1385 51 H5 10.4801 -19.5598 4.1223 H 1 noname 0.0666 52 H6 6.2560 -18.0987 2.4494 H 1 noname 0.0659 53 H7 11.1220 -21.3198 2.5754 H 1 noname 0.0840 54 H8 5.9110 -17.4958 12.1334 H 1 noname 0.1604 55 H9 7.7780 -21.5967 -0.5514 H 1 noname 0.0674 56 H10 5.6969 -19.0237 13.7535 H 1 noname 0.0859 57 H11 2.5459 -18.5917 0.4886 H 1 noname 0.0535 58 H12 3.3239 -20.0157 -0.2183 H 1 noname 0.0535 59 H13 3.2779 -19.8116 1.5486 H 1 noname 0.0535 60 H14 6.6718 -19.8106 -2.7473 H 1 noname 0.0572 61 H15 6.6438 -21.5806 -2.5733 H 1 noname 0.0572 62 H16 6.7148 -21.8916 11.7176 H 1 noname 0.0629 63 H17 5.5458 -20.5966 15.5495 H 1 noname 0.0629 64 H18 5.3768 -20.6955 -4.5752 H 1 noname 0.0303 65 H19 4.4188 -21.7135 -3.4882 H 1 noname 0.0303 66 H20 6.8958 -24.1385 12.5366 H 1 noname 0.0629 67 H21 5.7287 -22.8395 16.3626 H 1 noname 0.0629 68 H22 3.2458 -19.5944 -4.2911 H 1 noname 0.0431 69 H23 3.2808 -19.8734 -2.5452 H 1 noname 0.0431 70 H24 2.7577 -17.1874 -3.4451 H 1 noname 0.0454 71 H25 3.0937 -17.7014 -1.7771 H 1 noname 0.0454 72 H26 5.9107 -18.5094 -4.7941 H 1 noname 0.0454 73 H27 4.4007 -17.6704 -5.2101 H 1 noname 0.0454 74 H28 3.4957 -15.2593 -2.1121 H 1 noname 0.0579 75 H29 4.9646 -16.1293 -1.6161 H 1 noname 0.0579 76 H30 6.6627 -16.6113 -3.4521 H 1 noname 0.0579 77 H31 6.2377 -16.0504 -5.0841 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 47 1 8 5 8 1 9 6 9 2 10 6 48 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 49 1 16 10 13 1 17 10 50 1 18 11 14 1 19 11 15 2 20 12 16 1 21 12 51 1 22 13 17 2 23 13 18 1 24 14 19 1 25 14 20 2 26 15 21 1 27 15 52 1 28 16 19 2 29 16 53 1 30 18 22 1 31 18 54 1 32 20 23 1 33 20 55 1 34 21 24 1 35 21 23 2 36 22 25 2 37 23 26 1 38 24 27 1 39 25 28 1 40 25 56 1 41 26 29 1 42 27 57 1 43 27 58 1 44 27 59 1 45 28 30 2 46 28 31 1 47 29 32 1 48 29 60 1 49 29 61 1 50 30 33 1 51 30 62 1 52 31 34 2 53 31 63 1 54 32 35 1 55 32 64 1 56 32 65 1 57 33 36 2 58 33 66 1 59 34 36 1 60 34 67 1 61 35 37 1 62 35 68 1 63 35 69 1 64 36 38 1 65 37 39 1 66 37 40 1 67 38 41 1 68 38 42 1 69 38 43 1 70 39 44 1 71 39 70 1 72 39 71 1 73 40 45 1 74 40 72 1 75 40 73 1 76 44 46 1 77 44 74 1 78 44 75 1 79 45 46 1 80 45 76 1 81 45 77 1 @SUBSTRUCTURE 1 noname 1