@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441415 81 86 1 SMALL USER_CHARGES @ATOM 1 F1 32.2376 -3.2622 1.5861 F 1 noname -0.1536 2 C1 33.2966 -3.3792 2.3401 C.2 1 noname 0.0618 3 C2 33.4066 -4.4161 3.2952 C.2 1 noname 0.0517 4 C3 34.3325 -2.4391 2.1952 C.2 1 noname 0.0267 5 O1 32.4455 -5.3730 3.4942 O.3 1 noname -0.1902 6 C4 34.5465 -4.4681 4.1182 C.2 1 noname -0.0011 7 C5 35.4755 -2.4951 3.0142 C.2 1 noname -0.0136 8 C6 31.8205 -6.0540 2.4803 C.2 1 noname 0.0164 9 C7 35.5765 -3.5230 3.9752 C.2 1 noname -0.0275 10 N1 36.4404 -1.5641 2.7923 N.3 1 noname -0.1258 11 C8 30.4304 -6.2889 2.5573 C.2 1 noname 0.0038 12 C9 32.5444 -6.5339 1.3693 C.2 1 noname -0.0059 13 C10 37.2573 -0.9830 3.7103 C.2 1 noname 0.1436 14 C11 29.7974 -6.9719 1.4864 C.2 1 noname 0.0407 15 C12 29.6514 -5.8609 3.6533 C.2 1 noname 0.0234 16 C13 31.8714 -7.2139 0.3444 C.2 1 noname -0.0051 17 O2 37.1933 -1.2660 4.9294 O.2 1 noname -0.2543 18 C14 38.1633 -0.0040 3.2704 C.2 1 noname 0.1052 19 N2 30.5333 -7.4049 0.4324 N.2 1 noname -0.2634 20 C15 28.4123 -7.1959 1.5114 C.2 1 noname 0.0346 21 C16 28.2604 -6.0939 3.6884 C.2 1 noname 0.0426 22 N3 38.9192 0.7010 4.1484 N.2 1 noname -0.1770 23 N4 38.2942 0.2710 1.9504 N.2 1 noname -0.1902 24 C17 27.6463 -6.7518 2.6044 C.2 1 noname 0.0550 25 O3 27.4593 -5.7018 4.7254 O.3 1 noname -0.2657 26 C18 39.8022 1.6720 3.7884 C.2 1 noname 0.0455 27 C19 39.1512 1.2150 1.5015 C.2 1 noname 0.0292 28 O4 26.3053 -6.9678 2.6335 O.3 1 noname -0.2611 29 C20 27.9733 -5.0888 5.9114 C.3 1 noname 0.0424 30 C21 40.5331 2.3540 4.8095 C.2 1 noname -0.0324 31 C22 39.9311 1.9451 2.4085 C.2 1 noname 0.0235 32 C23 25.4812 -6.3137 1.6656 C.3 1 noname 0.0547 33 C24 40.4140 1.9451 6.1615 C.2 1 noname -0.0157 34 C25 41.3850 3.4541 4.5365 C.2 1 noname -0.0157 35 C26 24.0052 -6.5657 2.0046 C.3 1 noname -0.0162 36 C27 41.1090 2.6001 7.1915 C.2 1 noname 0.0000 37 C28 42.0840 4.1121 5.5635 C.2 1 noname 0.0000 38 C29 23.7011 -6.2196 3.4726 C.3 1 noname 0.0005 39 C30 41.9470 3.6851 6.8935 C.2 1 noname 0.0328 40 N5 24.2031 -4.8786 3.8396 N.3 1 noname -0.3006 41 F2 42.5979 4.2922 7.8456 F 1 noname -0.1645 42 C31 24.2600 -4.7535 5.3077 C.3 1 noname 0.0111 43 C32 23.3490 -3.8135 3.2767 C.3 1 noname 0.0111 44 C33 24.8100 -3.3745 5.6967 C.3 1 noname 0.0108 45 C34 23.8860 -2.4335 3.6827 C.3 1 noname 0.0108 46 N6 23.9320 -2.3225 5.1537 N.3 1 noname -0.3037 47 C35 24.4439 -0.9984 5.5468 C.3 1 noname -0.0132 48 H1 34.2485 -1.7021 1.4933 H 1 noname 0.0671 49 H2 34.6325 -5.2050 4.8182 H 1 noname 0.0651 50 H3 36.4024 -3.5930 4.5713 H 1 noname 0.0640 51 H4 36.5264 -1.2370 1.8833 H 1 noname 0.1375 52 H5 33.5514 -6.3849 1.3034 H 1 noname 0.0666 53 H6 30.0994 -5.3748 4.4304 H 1 noname 0.0659 54 H7 32.3853 -7.5598 -0.4655 H 1 noname 0.0840 55 H8 27.9583 -7.6808 0.7365 H 1 noname 0.0674 56 H9 39.2271 1.3970 0.5005 H 1 noname 0.0840 57 H10 27.1483 -4.9017 6.5975 H 1 noname 0.0535 58 H11 28.6923 -5.7497 6.3985 H 1 noname 0.0535 59 H12 28.4523 -4.1387 5.6695 H 1 noname 0.0535 60 H13 40.5731 2.6521 2.0535 H 1 noname 0.0661 61 H14 25.6682 -5.2377 1.6806 H 1 noname 0.0572 62 H15 25.6872 -6.6987 0.6656 H 1 noname 0.0572 63 H16 39.8150 1.1561 6.4115 H 1 noname 0.0630 64 H17 41.5080 3.7971 3.5846 H 1 noname 0.0630 65 H18 23.3771 -5.9676 1.3447 H 1 noname 0.0303 66 H19 23.7811 -7.6206 1.8416 H 1 noname 0.0303 67 H20 41.0030 2.2832 8.1566 H 1 noname 0.0653 68 H21 42.6909 4.9001 5.3376 H 1 noname 0.0653 69 H22 22.6261 -6.2846 3.6457 H 1 noname 0.0431 70 H23 24.1951 -6.9696 4.0927 H 1 noname 0.0431 71 H24 24.9240 -5.5175 5.7147 H 1 noname 0.0443 72 H25 23.2650 -4.8805 5.7387 H 1 noname 0.0443 73 H26 22.3240 -3.9205 3.6387 H 1 noname 0.0443 74 H27 23.3490 -3.8755 2.1887 H 1 noname 0.0443 75 H28 24.8419 -3.3035 6.7847 H 1 noname 0.0443 76 H29 25.8209 -3.2654 5.3008 H 1 noname 0.0443 77 H30 24.8839 -2.2995 3.2618 H 1 noname 0.0443 78 H31 23.2239 -1.6655 3.2797 H 1 noname 0.0443 79 H32 23.7898 -0.2204 5.1518 H 1 noname 0.0394 80 H33 24.4608 -0.9204 6.6338 H 1 noname 0.0394 81 H34 25.4538 -0.8494 5.1609 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 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 1 17 10 51 1 18 11 14 1 19 11 15 2 20 12 16 1 21 12 52 1 22 13 17 2 23 13 18 1 24 14 19 1 25 14 20 2 26 15 21 1 27 15 53 1 28 16 19 2 29 16 54 1 30 18 22 2 31 18 23 1 32 20 24 1 33 20 55 1 34 21 25 1 35 21 24 2 36 22 26 1 37 23 27 2 38 24 28 1 39 25 29 1 40 26 30 1 41 26 31 2 42 27 31 1 43 27 56 1 44 28 32 1 45 29 57 1 46 29 58 1 47 29 59 1 48 30 33 2 49 30 34 1 50 31 60 1 51 32 35 1 52 32 61 1 53 32 62 1 54 33 36 1 55 33 63 1 56 34 37 2 57 34 64 1 58 35 38 1 59 35 65 1 60 35 66 1 61 36 39 2 62 36 67 1 63 37 39 1 64 37 68 1 65 38 40 1 66 38 69 1 67 38 70 1 68 39 41 1 69 40 42 1 70 40 43 1 71 42 44 1 72 42 71 1 73 42 72 1 74 43 45 1 75 43 73 1 76 43 74 1 77 44 46 1 78 44 75 1 79 44 76 1 80 45 46 1 81 45 77 1 82 45 78 1 83 46 47 1 84 47 79 1 85 47 80 1 86 47 81 1 @SUBSTRUCTURE 1 noname 1