@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446589 83 88 1 SMALL USER_CHARGES @ATOM 1 F1 26.8803 -13.4659 1.5777 F 1 noname -0.1530 2 C1 26.9733 -12.7419 2.6577 C.2 1 noname 0.0669 3 C2 25.9802 -12.7868 3.6638 C.2 1 noname 0.0544 4 C3 28.0783 -11.8818 2.7928 C.2 1 noname 0.0409 5 O1 24.8481 -13.5548 3.5969 O.3 1 noname -0.1899 6 C4 26.1071 -11.9478 4.7849 C.2 1 noname 0.0039 7 C5 28.2092 -11.0467 3.9259 C.2 1 noname 0.0057 8 C6 24.8280 -14.8548 3.1699 C.2 1 noname 0.0164 9 C7 27.2111 -11.0887 4.9160 C.2 1 noname -0.0130 10 N1 29.2013 -10.1896 4.1159 N.2 1 noname -0.2315 11 C8 23.9270 -15.2388 2.1519 C.2 1 noname 0.0038 12 C9 25.6660 -15.8198 3.7620 C.2 1 noname -0.0059 13 C10 30.3532 -10.0816 3.4930 C.2 1 noname 0.0598 14 C11 23.9079 -16.5958 1.7430 C.2 1 noname 0.0407 15 C12 23.0609 -14.3187 1.5270 C.2 1 noname 0.0234 16 C13 25.6019 -17.1498 3.3220 C.2 1 noname -0.0051 17 C14 31.2972 -9.0775 3.8150 C.2 1 noname 0.0910 18 N2 24.7359 -17.4908 2.3360 N.2 1 noname -0.2634 19 C15 23.0388 -17.0127 0.7200 C.2 1 noname 0.0346 20 C16 22.1858 -14.7387 0.5100 C.2 1 noname 0.0426 21 C17 32.5282 -9.0124 3.1381 C.2 1 noname 0.0489 22 C18 31.0771 -8.0924 4.8141 C.2 1 noname 0.0881 23 C19 22.1887 -16.0877 0.0900 C.2 1 noname 0.0550 24 O2 21.3688 -13.8086 -0.0529 O.3 1 noname -0.2657 25 O3 32.7942 -9.9344 2.1721 O.3 1 noname -0.2624 26 N3 33.4632 -8.0424 3.4391 N.3 1 noname -0.0845 27 O4 30.0271 -8.0374 5.4911 O.2 1 noname -0.2815 28 N4 32.0141 -7.1514 5.0771 N.3 1 noname 0.0973 29 O5 21.3917 -16.5356 -0.9169 O.3 1 noname -0.2611 30 C20 19.9567 -13.9365 0.1191 C.3 1 noname 0.0424 31 C21 33.1901 -7.1103 4.4122 C.2 1 noname 0.0984 32 C22 34.6622 -8.0093 2.7851 C.2 1 noname 0.0305 33 C23 21.5656 -15.9946 -2.2299 C.3 1 noname 0.0547 34 O6 33.9931 -6.2032 4.7262 O.2 1 noname -0.2611 35 C24 35.7812 -8.7132 3.2842 C.2 1 noname 0.0702 36 C25 34.7901 -7.2642 1.5941 C.2 1 noname 0.0048 37 C26 20.6376 -16.7266 -3.2079 C.3 1 noname -0.0162 38 F2 35.6921 -9.4132 4.3813 F 1 noname -0.1553 39 C27 37.0082 -8.6692 2.5972 C.2 1 noname 0.0513 40 C28 36.0171 -7.2222 0.9102 C.2 1 noname -0.0024 41 C29 19.1535 -16.4745 -2.8928 C.3 1 noname 0.0005 42 C30 37.1271 -7.9251 1.4113 C.2 1 noname 0.0434 43 N5 18.7954 -15.0405 -2.8268 N.3 1 noname -0.3006 44 F3 38.2641 -7.8871 0.7763 F 1 noname -0.1633 45 C31 17.3753 -14.9244 -2.4357 C.3 1 noname 0.0111 46 C32 19.0084 -14.3664 -4.1248 C.3 1 noname 0.0111 47 C33 16.9423 -13.4533 -2.3657 C.3 1 noname 0.0108 48 C34 18.5773 -12.8953 -4.0427 C.3 1 noname 0.0108 49 N6 17.1542 -12.8053 -3.6737 N.3 1 noname -0.3037 50 C35 16.7392 -11.3932 -3.6076 C.3 1 noname -0.0132 51 H1 28.7792 -11.8538 2.0528 H 1 noname 0.0677 52 H2 25.3890 -11.9587 5.5100 H 1 noname 0.0652 53 H3 27.2821 -10.4876 5.7381 H 1 noname 0.0646 54 H4 26.3110 -15.5577 4.5071 H 1 noname 0.0666 55 H5 30.5812 -10.7485 2.7540 H 1 noname 0.0849 56 H6 23.0599 -13.3376 1.8100 H 1 noname 0.0659 57 H7 26.2029 -17.8588 3.7421 H 1 noname 0.0840 58 H8 23.0358 -17.9897 0.4220 H 1 noname 0.0674 59 H9 33.6691 -9.8464 1.7421 H 1 noname 0.2193 60 H10 31.8381 -6.4893 5.7632 H 1 noname 0.1418 61 H11 19.7016 -13.8795 1.1781 H 1 noname 0.0535 62 H12 19.5956 -14.8805 -0.2898 H 1 noname 0.0535 63 H13 19.4686 -13.1165 -0.4068 H 1 noname 0.0535 64 H14 22.5966 -16.1416 -2.5548 H 1 noname 0.0572 65 H15 21.3366 -14.9285 -2.2468 H 1 noname 0.0572 66 H16 33.9891 -6.7502 1.2252 H 1 noname 0.0641 67 H17 20.8336 -17.7976 -3.1428 H 1 noname 0.0303 68 H18 20.8586 -16.4005 -4.2249 H 1 noname 0.0303 69 H19 37.8142 -9.1792 2.9613 H 1 noname 0.0684 70 H20 36.0991 -6.6801 0.0492 H 1 noname 0.0653 71 H21 18.9365 -16.9355 -1.9268 H 1 noname 0.0431 72 H22 18.5484 -16.9715 -3.6538 H 1 noname 0.0431 73 H23 17.2293 -15.3754 -1.4527 H 1 noname 0.0443 74 H24 16.7443 -15.4434 -3.1597 H 1 noname 0.0443 75 H25 18.4363 -14.8664 -4.9078 H 1 noname 0.0443 76 H26 20.0664 -14.3884 -4.3847 H 1 noname 0.0443 77 H27 15.8842 -13.4123 -2.1066 H 1 noname 0.0443 78 H28 17.5172 -12.9433 -1.5916 H 1 noname 0.0443 79 H29 18.7312 -12.4323 -5.0187 H 1 noname 0.0443 80 H30 19.1953 -12.3803 -3.3046 H 1 noname 0.0443 81 H31 16.8911 -10.9211 -4.5786 H 1 noname 0.0394 82 H32 15.6811 -11.3331 -3.3516 H 1 noname 0.0394 83 H33 17.3212 -10.8581 -2.8546 H 1 noname 0.0394 @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 51 1 8 5 8 1 9 6 9 2 10 6 52 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 53 1 16 10 13 2 17 11 14 1 18 11 15 2 19 12 16 1 20 12 54 1 21 13 17 1 22 13 55 1 23 14 18 1 24 14 19 2 25 15 20 1 26 15 56 1 27 16 18 2 28 16 57 1 29 17 21 2 30 17 22 1 31 19 23 1 32 19 58 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 59 1 42 26 31 1 43 26 32 1 44 28 31 1 45 28 60 1 46 29 33 1 47 30 61 1 48 30 62 1 49 30 63 1 50 31 34 2 51 32 35 2 52 32 36 1 53 33 37 1 54 33 64 1 55 33 65 1 56 35 38 1 57 35 39 1 58 36 40 2 59 36 66 1 60 37 41 1 61 37 67 1 62 37 68 1 63 39 42 2 64 39 69 1 65 40 42 1 66 40 70 1 67 41 43 1 68 41 71 1 69 41 72 1 70 42 44 1 71 43 45 1 72 43 46 1 73 45 47 1 74 45 73 1 75 45 74 1 76 46 48 1 77 46 75 1 78 46 76 1 79 47 49 1 80 47 77 1 81 47 78 1 82 48 49 1 83 48 79 1 84 48 80 1 85 49 50 1 86 50 81 1 87 50 82 1 88 50 83 1 @SUBSTRUCTURE 1 noname 1