@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439761 79 83 1 SMALL USER_CHARGES @ATOM 1 F1 25.8641 -17.1022 5.2067 F 1 noname -0.1536 2 C1 25.7181 -16.3042 4.1847 C.2 1 noname 0.0621 3 C2 24.7290 -16.5591 3.2138 C.2 1 noname 0.0523 4 C3 26.5620 -15.1872 4.0548 C.2 1 noname 0.0275 5 O1 23.9000 -17.6361 3.3349 O.3 1 noname -0.1901 6 C4 24.5760 -15.6731 2.1298 C.2 1 noname -0.0008 7 C5 26.4210 -14.3101 2.9588 C.2 1 noname -0.0130 8 C6 24.0979 -18.7381 2.5509 C.2 1 noname 0.0164 9 C7 25.4139 -14.5520 2.0069 C.2 1 noname -0.0266 10 N1 27.1979 -13.2111 2.8089 N.3 1 noname -0.1294 11 C8 23.1098 -19.1350 1.6230 C.2 1 noname 0.0038 12 C9 25.2709 -19.5050 2.6930 C.2 1 noname -0.0059 13 C10 28.5549 -13.1900 2.8509 C.2 1 noname 0.0850 14 C11 23.3438 -20.2980 0.8460 C.2 1 noname 0.0407 15 C12 21.9128 -18.4139 1.4380 C.2 1 noname 0.0234 16 C13 25.4498 -20.6460 1.8990 C.2 1 noname -0.0051 17 O2 29.2348 -14.2260 3.0330 O.2 1 noname -0.2617 18 N2 29.2208 -12.0340 2.6740 N.3 1 noname 0.0763 19 N3 24.4908 -21.0019 1.0101 N.2 1 noname -0.2634 20 C14 22.3917 -20.7219 -0.0929 C.2 1 noname 0.0346 21 C15 20.9528 -18.8389 0.4940 C.2 1 noname 0.0426 22 N4 28.6198 -10.9330 2.5110 N.2 1 noname -0.2618 23 C16 21.1977 -19.9959 -0.2708 C.2 1 noname 0.0550 24 O3 19.7817 -18.1719 0.2621 O.3 1 noname -0.2657 25 C17 29.1947 -9.8029 2.3130 C.2 1 noname 0.0187 26 O4 20.2496 -20.3829 -1.1678 O.3 1 noname -0.2611 27 C18 19.4366 -16.9548 0.9291 C.3 1 noname 0.0424 28 C19 28.3957 -8.6889 2.1531 C.2 1 noname -0.0316 29 C20 30.6367 -9.7149 2.2361 C.3 1 noname -0.0203 30 C21 20.6196 -20.8258 -2.4768 C.3 1 noname 0.0547 31 C22 27.3906 -8.3878 3.0981 C.2 1 noname -0.0353 32 C23 28.5676 -7.8338 1.0431 C.2 1 noname -0.0353 33 C24 19.3655 -20.9077 -3.3587 C.3 1 noname -0.0162 34 C25 26.5766 -7.2527 2.9392 C.2 1 noname -0.0538 35 C26 27.7525 -6.6998 0.8831 C.2 1 noname -0.0538 36 C27 18.5005 -19.6397 -3.2357 C.3 1 noname 0.0004 37 C28 26.7575 -6.4087 1.8312 C.2 1 noname -0.0522 38 N5 19.3094 -18.4047 -3.3106 N.3 1 noname -0.3031 39 C29 19.7904 -18.1596 -4.6866 C.3 1 noname -0.0018 40 C30 18.5124 -17.2556 -2.8356 C.3 1 noname -0.0018 41 C31 20.6993 -16.9216 -4.7155 C.3 1 noname -0.0403 42 C32 19.3793 -15.9896 -2.7945 C.3 1 noname -0.0403 43 C33 19.9413 -15.6936 -4.1915 C.3 1 noname -0.0509 44 H1 27.2780 -15.0071 4.7609 H 1 noname 0.0671 45 H2 23.8509 -15.8441 1.4319 H 1 noname 0.0651 46 H3 25.2919 -13.9170 1.2179 H 1 noname 0.0640 47 H4 26.7549 -12.3730 2.6039 H 1 noname 0.1385 48 H5 25.9858 -19.2370 3.3700 H 1 noname 0.0666 49 H6 21.7387 -17.5719 1.9891 H 1 noname 0.0659 50 H7 26.2958 -21.2089 1.9911 H 1 noname 0.0840 51 H8 30.1898 -12.0489 2.6850 H 1 noname 0.1604 52 H9 22.5657 -21.5619 -0.6448 H 1 noname 0.0674 53 H10 18.4656 -16.6188 0.5671 H 1 noname 0.0535 54 H11 19.3746 -17.1208 2.0061 H 1 noname 0.0535 55 H12 20.1796 -16.1838 0.7171 H 1 noname 0.0535 56 H13 30.9756 -8.6798 2.1721 H 1 noname 0.0296 57 H14 31.0747 -10.1648 3.1281 H 1 noname 0.0296 58 H15 30.9837 -10.2568 1.3561 H 1 noname 0.0296 59 H16 21.3175 -20.1157 -2.9257 H 1 noname 0.0572 60 H17 21.0885 -21.8098 -2.4277 H 1 noname 0.0572 61 H18 27.2506 -8.9937 3.9092 H 1 noname 0.0629 62 H19 29.2856 -8.0358 0.3451 H 1 noname 0.0629 63 H20 19.6675 -21.0487 -4.3957 H 1 noname 0.0303 64 H21 18.7695 -21.7667 -3.0497 H 1 noname 0.0303 65 H22 25.8545 -7.0427 3.6282 H 1 noname 0.0622 66 H23 27.8845 -6.0868 0.0772 H 1 noname 0.0622 67 H24 17.7364 -19.6437 -4.0146 H 1 noname 0.0431 68 H25 18.0024 -19.6797 -2.2647 H 1 noname 0.0431 69 H26 26.1665 -5.5857 1.7143 H 1 noname 0.0622 70 H27 18.9463 -18.0076 -5.3615 H 1 noname 0.0430 71 H28 20.3713 -19.0136 -5.0346 H 1 noname 0.0430 72 H29 17.6543 -17.0926 -3.4905 H 1 noname 0.0430 73 H30 18.1524 -17.4546 -1.8245 H 1 noname 0.0430 74 H31 21.5723 -17.1026 -4.0875 H 1 noname 0.0279 75 H32 21.0273 -16.7355 -5.7385 H 1 noname 0.0279 76 H33 18.7743 -15.1465 -2.4604 H 1 noname 0.0279 77 H34 20.2023 -16.1405 -2.0945 H 1 noname 0.0279 78 H35 20.6202 -14.8425 -4.1385 H 1 noname 0.0267 79 H36 19.1222 -15.4545 -4.8715 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 44 1 8 5 8 1 9 6 9 2 10 6 45 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 46 1 16 10 13 1 17 10 47 1 18 11 14 1 19 11 15 2 20 12 16 1 21 12 48 1 22 13 17 2 23 13 18 1 24 14 19 1 25 14 20 2 26 15 21 1 27 15 49 1 28 16 19 2 29 16 50 1 30 18 22 1 31 18 51 1 32 20 23 1 33 20 52 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 29 1 41 26 30 1 42 27 53 1 43 27 54 1 44 27 55 1 45 28 31 2 46 28 32 1 47 29 56 1 48 29 57 1 49 29 58 1 50 30 33 1 51 30 59 1 52 30 60 1 53 31 34 1 54 31 61 1 55 32 35 2 56 32 62 1 57 33 36 1 58 33 63 1 59 33 64 1 60 34 37 2 61 34 65 1 62 35 37 1 63 35 66 1 64 36 38 1 65 36 67 1 66 36 68 1 67 37 69 1 68 38 39 1 69 38 40 1 70 39 41 1 71 39 70 1 72 39 71 1 73 40 42 1 74 40 72 1 75 40 73 1 76 41 43 1 77 41 74 1 78 41 75 1 79 42 43 1 80 42 76 1 81 42 77 1 82 43 78 1 83 43 79 1 @SUBSTRUCTURE 1 noname 1