@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439767 78 82 1 SMALL USER_CHARGES @ATOM 1 F1 8.6988 -15.2355 5.6174 F 1 noname -0.1536 2 C1 9.3318 -15.1875 4.4785 C.2 1 noname 0.0621 3 C2 9.1138 -16.1755 3.4975 C.2 1 noname 0.0523 4 C3 10.2367 -14.1365 4.2435 C.2 1 noname 0.0275 5 O1 8.2087 -17.1684 3.7786 O.3 1 noname -0.1901 6 C4 9.8057 -16.0774 2.2696 C.2 1 noname -0.0008 7 C5 10.9407 -14.0484 3.0286 C.2 1 noname -0.0130 8 C6 8.2227 -18.3883 3.1656 C.2 1 noname 0.0164 9 C7 10.7037 -15.0234 2.0356 C.2 1 noname -0.0266 10 N1 11.7787 -12.9894 2.8746 N.3 1 noname -0.1294 11 C8 7.3377 -18.6803 2.1047 C.2 1 noname 0.0038 12 C9 9.1227 -19.3683 3.6217 C.2 1 noname -0.0059 13 C10 12.9036 -12.9234 2.1157 C.2 1 noname 0.0847 14 C11 7.3976 -19.9682 1.5157 C.2 1 noname 0.0407 15 C12 6.4126 -17.7373 1.6107 C.2 1 noname 0.0234 16 C13 9.1367 -20.6272 3.0037 C.2 1 noname -0.0051 17 O2 13.3226 -13.8863 1.4357 O.2 1 noname -0.2617 18 N2 13.6346 -11.7913 2.0867 N.3 1 noname 0.0754 19 N3 8.2835 -20.8832 1.9818 N.2 1 noname -0.2634 20 C14 6.5486 -20.2942 0.4448 C.2 1 noname 0.0346 21 C15 5.5576 -18.0662 0.5438 C.2 1 noname 0.0426 22 N4 13.3165 -10.7683 2.7568 N.2 1 noname -0.2629 23 C16 5.6415 -19.3431 -0.0531 C.2 1 noname 0.0550 24 O3 4.6825 -17.1162 0.1148 O.3 1 noname -0.2657 25 C17 14.0225 -9.6633 2.7328 C.2 1 noname 0.0369 26 O4 4.8705 -19.7011 -1.1120 O.3 1 noname -0.2611 27 C18 3.2775 -17.3781 0.1779 C.3 1 noname 0.0424 28 C19 13.6764 -8.5142 3.4948 C.2 1 noname 0.0497 29 C20 5.0464 -19.0240 -2.3600 C.3 1 noname 0.0547 30 C21 14.4234 -7.2912 3.4829 C.2 1 noname 0.0516 31 C22 12.5214 -8.6022 4.3139 C.2 1 noname -0.0153 32 C23 4.2164 -19.7280 -3.4429 C.3 1 noname -0.0162 33 N5 15.5634 -7.0542 2.7379 N.2 1 noname -0.0105 34 C24 13.9673 -6.2242 4.2989 C.2 1 noname 0.0308 35 C25 12.0993 -7.5281 5.1089 C.2 1 noname -0.0224 36 C26 4.7974 -21.1079 -3.8039 C.3 1 noname 0.0004 37 O5 16.1483 -6.0021 2.7729 O.2 1 noname -0.1438 38 O6 16.0693 -7.8531 2.0010 O.3 1 noname -0.1438 39 C27 12.8253 -6.3341 5.1010 C.2 1 noname -0.0314 40 N6 4.9953 -21.9769 -2.6238 N.3 1 noname -0.3031 41 C28 3.7043 -22.4219 -2.0578 C.3 1 noname -0.0018 42 C29 5.8173 -23.1468 -2.9948 C.3 1 noname -0.0018 43 C30 3.9393 -23.2468 -0.7837 C.3 1 noname -0.0403 44 C31 6.1232 -24.0018 -1.7567 C.3 1 noname -0.0403 45 C32 4.8162 -24.4648 -1.0997 C.3 1 noname -0.0509 46 H1 10.3857 -13.4304 4.9666 H 1 noname 0.0671 47 H2 9.6497 -16.7683 1.5356 H 1 noname 0.0651 48 H3 11.1757 -14.9683 1.1337 H 1 noname 0.0640 49 H4 11.5766 -12.1973 3.3966 H 1 noname 0.1385 50 H5 9.7606 -19.1652 4.3917 H 1 noname 0.0666 51 H6 6.3545 -16.8062 2.0258 H 1 noname 0.0659 52 H7 9.7856 -21.3472 3.3217 H 1 noname 0.0840 53 H8 14.4315 -11.7703 1.5347 H 1 noname 0.1604 54 H9 6.5995 -21.2181 0.0158 H 1 noname 0.0674 55 H10 14.8464 -9.6622 2.1379 H 1 noname 0.0860 56 H11 2.7404 -16.4911 -0.1560 H 1 noname 0.0535 57 H12 3.0065 -18.2141 -0.4680 H 1 noname 0.0535 58 H13 2.9834 -17.6031 1.2039 H 1 noname 0.0535 59 H14 4.7104 -17.9900 -2.2750 H 1 noname 0.0572 60 H15 6.0984 -19.0350 -2.6540 H 1 noname 0.0572 61 H16 11.9683 -9.4601 4.3439 H 1 noname 0.0630 62 H17 3.1874 -19.8299 -3.1019 H 1 noname 0.0303 63 H18 4.2203 -19.1089 -4.3409 H 1 noname 0.0303 64 H19 14.4773 -5.3391 4.3130 H 1 noname 0.0647 65 H20 11.2663 -7.6171 5.6909 H 1 noname 0.0622 66 H21 4.1363 -21.5979 -4.5208 H 1 noname 0.0431 67 H22 5.7613 -20.9389 -4.2868 H 1 noname 0.0431 68 H23 12.5243 -5.5471 5.6770 H 1 noname 0.0623 69 H24 3.1583 -23.0228 -2.7867 H 1 noname 0.0430 70 H25 3.0973 -21.5588 -1.7877 H 1 noname 0.0430 71 H26 5.2962 -23.7538 -3.7367 H 1 noname 0.0430 72 H27 6.7652 -22.8088 -3.4177 H 1 noname 0.0430 73 H28 4.4353 -22.6238 -0.0397 H 1 noname 0.0279 74 H29 2.9812 -23.5827 -0.3867 H 1 noname 0.0279 75 H30 6.6982 -23.4108 -1.0427 H 1 noname 0.0279 76 H31 6.7092 -24.8727 -2.0507 H 1 noname 0.0279 77 H32 4.2832 -25.1297 -1.7806 H 1 noname 0.0267 78 H33 5.0412 -25.0027 -0.1787 H 1 noname 0.0267 @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 46 1 8 5 8 1 9 6 9 2 10 6 47 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 48 1 16 10 13 1 17 10 49 1 18 11 14 1 19 11 15 2 20 12 16 1 21 12 50 1 22 13 17 2 23 13 18 1 24 14 19 1 25 14 20 2 26 15 21 1 27 15 51 1 28 16 19 2 29 16 52 1 30 18 22 1 31 18 53 1 32 20 23 1 33 20 54 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 55 1 41 26 29 1 42 27 56 1 43 27 57 1 44 27 58 1 45 28 30 2 46 28 31 1 47 29 32 1 48 29 59 1 49 29 60 1 50 30 33 1 51 30 34 1 52 31 35 2 53 31 61 1 54 32 36 1 55 32 62 1 56 32 63 1 57 33 37 2 58 33 38 1 59 34 39 2 60 34 64 1 61 35 39 1 62 35 65 1 63 36 40 1 64 36 66 1 65 36 67 1 66 39 68 1 67 40 41 1 68 40 42 1 69 41 43 1 70 41 69 1 71 41 70 1 72 42 44 1 73 42 71 1 74 42 72 1 75 43 45 1 76 43 73 1 77 43 74 1 78 44 45 1 79 44 75 1 80 44 76 1 81 45 77 1 82 45 78 1 @SUBSTRUCTURE 1 noname 1