@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441419 82 87 1 SMALL USER_CHARGES @ATOM 1 F1 9.0384 -4.4235 -3.0065 F 1 noname -0.1536 2 C1 10.0614 -3.6275 -3.1535 C.2 1 noname 0.0617 3 C2 10.2294 -2.4934 -2.3274 C.2 1 noname 0.0512 4 C3 10.9984 -3.9064 -4.1645 C.2 1 noname 0.0261 5 O1 9.3583 -2.1543 -1.3264 O.3 1 noname -0.1902 6 C4 11.3164 -1.6313 -2.5554 C.2 1 noname -0.0012 7 C5 12.1094 -3.0614 -4.3685 C.2 1 noname -0.0137 8 C6 8.9472 -3.0223 -0.3473 C.2 1 noname 0.0164 9 C7 12.2494 -1.9133 -3.5674 C.2 1 noname -0.0280 10 N1 13.0324 -3.2763 -5.3414 N.3 1 noname -0.1325 11 C8 7.6021 -2.9833 0.0807 C.2 1 noname 0.0038 12 C9 9.8412 -3.9293 0.2577 C.2 1 noname -0.0059 13 C10 13.5694 -4.4743 -5.6994 C.2 1 noname 0.1135 14 C11 7.1851 -3.8883 1.0907 C.2 1 noname 0.0407 15 C12 6.6631 -2.0872 -0.4692 C.2 1 noname 0.0234 16 C13 9.3772 -4.7963 1.2568 C.2 1 noname -0.0051 17 O2 13.2473 -5.5303 -5.1053 O.2 1 noname -0.2663 18 C14 14.5143 -4.5113 -6.7454 C.2 1 noname 0.0496 19 N2 8.0771 -4.7503 1.6358 N.2 1 noname -0.2634 20 C15 5.8500 -3.8912 1.5278 C.2 1 noname 0.0346 21 C16 5.3220 -2.0842 -0.0292 C.2 1 noname 0.0426 22 N3 14.8153 -3.3642 -7.4094 N.2 1 noname -0.2119 23 C17 15.1553 -5.7032 -7.1403 C.2 1 noname 0.0296 24 C18 4.9229 -2.9942 0.9688 C.2 1 noname 0.0550 25 O3 4.3699 -1.2421 -0.5361 O.3 1 noname -0.2657 26 C19 15.6973 -3.3061 -8.4343 C.2 1 noname 0.0145 27 C20 16.0853 -5.7032 -8.2073 C.2 1 noname -0.0062 28 O4 3.6308 -2.9861 1.3909 O.3 1 noname -0.2611 29 C21 4.6499 -0.3100 -1.5851 C.3 1 noname 0.0424 30 C22 16.3452 -4.4751 -8.8563 C.2 1 noname 0.0025 31 C23 16.7402 -6.9042 -8.6143 C.2 1 noname -0.0406 32 C24 2.8188 -4.1341 1.1329 C.3 1 noname 0.0547 33 C25 17.0342 -7.1521 -9.9773 C.2 1 noname -0.0459 34 C26 17.1192 -7.8892 -7.6692 C.2 1 noname -0.0459 35 C27 1.3657 -3.8141 1.5120 C.3 1 noname -0.0162 36 C28 17.6782 -8.3361 -10.3792 C.2 1 noname -0.0573 37 C29 17.7642 -9.0711 -8.0672 C.2 1 noname -0.0573 38 C30 0.8816 -2.5310 0.8150 C.3 1 noname 0.0005 39 C31 18.0421 -9.2961 -9.4242 C.2 1 noname -0.0589 40 N4 1.1246 -2.5670 -0.6429 N.3 1 noname -0.3006 41 C32 0.9955 -1.2069 -1.1999 C.3 1 noname 0.0111 42 C33 0.1785 -3.4750 -1.3229 C.3 1 noname 0.0111 43 C34 1.2715 -1.2258 -2.7089 C.3 1 noname 0.0108 44 C35 0.4465 -3.4839 -2.8349 C.3 1 noname 0.0108 45 N5 0.3104 -2.1198 -3.3799 N.3 1 noname -0.3037 46 C36 0.5544 -2.1298 -4.8319 C.3 1 noname -0.0132 47 H1 10.8654 -4.7244 -4.7605 H 1 noname 0.0671 48 H2 11.4324 -0.7982 -1.9773 H 1 noname 0.0651 49 H3 13.0363 -1.2792 -3.7133 H 1 noname 0.0640 50 H4 13.3744 -2.4952 -5.8044 H 1 noname 0.1375 51 H5 10.8212 -3.9582 -0.0252 H 1 noname 0.0666 52 H6 6.9550 -1.4332 -1.1962 H 1 noname 0.0659 53 H7 10.0151 -5.4593 1.6978 H 1 noname 0.0840 54 H8 5.5529 -4.5432 2.2538 H 1 noname 0.0674 55 H9 14.9322 -6.5752 -6.6552 H 1 noname 0.0653 56 H10 15.8872 -2.4161 -8.8963 H 1 noname 0.0839 57 H11 3.7408 0.2420 -1.8220 H 1 noname 0.0535 58 H12 5.4189 0.3960 -1.2671 H 1 noname 0.0535 59 H13 4.9838 -0.8400 -2.4781 H 1 noname 0.0535 60 H14 17.0132 -4.4181 -9.6273 H 1 noname 0.0645 61 H15 2.8568 -4.3911 0.0719 H 1 noname 0.0572 62 H16 3.1647 -4.9851 1.7210 H 1 noname 0.0572 63 H17 16.7701 -6.4771 -10.6963 H 1 noname 0.0629 64 H18 16.9382 -7.7471 -6.6731 H 1 noname 0.0629 65 H19 0.7276 -4.6521 1.2350 H 1 noname 0.0303 66 H20 1.3036 -3.6720 2.5910 H 1 noname 0.0303 67 H21 17.8781 -8.4971 -11.3672 H 1 noname 0.0622 68 H22 18.0321 -9.7661 -7.3701 H 1 noname 0.0622 69 H23 -0.1793 -2.3850 1.0210 H 1 noname 0.0431 70 H24 1.4326 -1.6949 1.2500 H 1 noname 0.0431 71 H25 18.5091 -10.1560 -9.7151 H 1 noname 0.0622 72 H26 1.7195 -0.5468 -0.7218 H 1 noname 0.0443 73 H27 -0.0095 -0.8198 -1.0219 H 1 noname 0.0443 74 H28 -0.8484 -3.1529 -1.1428 H 1 noname 0.0443 75 H29 0.3035 -4.4909 -0.9469 H 1 noname 0.0443 76 H30 1.1644 -0.2127 -3.0979 H 1 noname 0.0443 77 H31 2.2935 -1.5668 -2.8839 H 1 noname 0.0443 78 H32 -0.2775 -4.1429 -3.3149 H 1 noname 0.0443 79 H33 1.4515 -3.8669 -3.0189 H 1 noname 0.0443 80 H34 -0.1736 -2.7788 -5.3208 H 1 noname 0.0394 81 H35 0.4443 -1.1207 -5.2299 H 1 noname 0.0394 82 H36 1.5603 -2.4928 -5.0489 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 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 2 31 18 23 1 32 20 24 1 33 20 54 1 34 21 25 1 35 21 24 2 36 22 26 1 37 23 27 2 38 23 55 1 39 24 28 1 40 25 29 1 41 26 30 2 42 26 56 1 43 27 31 1 44 27 30 1 45 28 32 1 46 29 57 1 47 29 58 1 48 29 59 1 49 30 60 1 50 31 33 2 51 31 34 1 52 32 35 1 53 32 61 1 54 32 62 1 55 33 36 1 56 33 63 1 57 34 37 2 58 34 64 1 59 35 38 1 60 35 65 1 61 35 66 1 62 36 39 2 63 36 67 1 64 37 39 1 65 37 68 1 66 38 40 1 67 38 69 1 68 38 70 1 69 39 71 1 70 40 41 1 71 40 42 1 72 41 43 1 73 41 72 1 74 41 73 1 75 42 44 1 76 42 74 1 77 42 75 1 78 43 45 1 79 43 76 1 80 43 77 1 81 44 45 1 82 44 78 1 83 44 79 1 84 45 46 1 85 46 80 1 86 46 81 1 87 46 82 1 @SUBSTRUCTURE 1 noname 1