@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447882 58 63 1 SMALL USER_CHARGES @ATOM 1 F1 29.1261 -19.0279 -5.4982 F 1 noname -0.1287 2 C1 28.7510 -18.5268 -4.3561 C.2 1 noname 0.0773 3 N1 28.3689 -17.2297 -4.2830 N.2 1 noname -0.2397 4 C2 28.7360 -19.3228 -3.1990 C.2 1 noname 0.0177 5 C3 27.9659 -16.6526 -3.1259 C.2 1 noname 0.0072 6 C4 28.3229 -18.7697 -1.9658 C.2 1 noname 0.0017 7 C5 27.9348 -17.4116 -1.9458 C.2 1 noname -0.0374 8 N2 28.2978 -19.5317 -0.8207 N.3 1 noname -0.1279 9 C6 27.8438 -19.0487 0.4413 C.3 1 noname 0.0300 10 C7 28.7268 -20.8897 -0.7627 C.3 1 noname 0.0057 11 C8 27.7587 -20.2747 1.3554 C.3 1 noname 0.0786 12 C9 28.7608 -21.2427 0.7253 C.3 1 noname -0.0117 13 O1 28.0877 -19.9147 2.7025 O.3 1 noname -0.2712 14 C10 28.0717 -20.8047 3.7386 C.2 1 noname -0.0021 15 C11 27.5186 -22.0997 3.6526 C.2 1 noname -0.0295 16 C12 28.6447 -20.3856 4.9527 C.2 1 noname -0.0532 17 C13 27.5735 -22.9797 4.7507 C.2 1 noname -0.0226 18 C14 28.6786 -21.2476 6.0618 C.2 1 noname -0.0536 19 N3 27.0494 -24.2267 4.6848 N.3 1 noname -0.0066 20 C15 28.1425 -22.5416 5.9608 C.2 1 noname -0.0699 21 C16 27.4774 -25.2437 3.8808 C.2 1 noname 0.0218 22 C17 28.5155 -25.2126 2.9388 C.2 1 noname 0.0667 23 C18 26.9183 -26.5277 3.8288 C.2 1 noname 0.0619 24 O2 29.2805 -24.2595 2.6768 O.2 1 noname -0.2824 25 N4 28.5884 -26.3977 2.3388 N.3 1 noname 0.0817 26 C19 27.6543 -27.2057 2.8418 C.2 1 noname 0.0739 27 C20 25.8632 -27.0467 4.6379 C.2 1 noname -0.0147 28 O3 27.5832 -28.4087 2.5158 O.2 1 noname -0.2850 29 C21 25.0292 -28.1607 4.4460 C.2 1 noname -0.0236 30 C22 25.4632 -26.5266 5.8770 C.2 1 noname -0.0808 31 C23 24.2081 -28.2717 5.5720 C.2 1 noname -0.0830 32 C24 24.8571 -29.0657 3.3780 C.2 1 noname -0.0371 33 N5 24.4911 -27.2767 6.4161 N.3 1 noname -0.0528 34 C25 23.2530 -29.2907 5.7051 C.2 1 noname -0.0434 35 C26 23.9050 -30.0977 3.4930 C.2 1 noname -0.0536 36 C27 23.1119 -30.2147 4.6521 C.2 1 noname -0.0511 37 H1 29.0210 -20.2998 -3.2609 H 1 noname 0.0687 38 H2 27.6858 -15.6715 -3.1138 H 1 noname 0.0840 39 H3 27.6338 -16.9666 -1.0787 H 1 noname 0.0655 40 H4 28.5568 -18.3246 0.8393 H 1 noname 0.0461 41 H5 26.8537 -18.5956 0.3633 H 1 noname 0.0461 42 H6 28.0167 -21.5297 -1.2887 H 1 noname 0.0435 43 H7 29.7278 -21.0137 -1.1807 H 1 noname 0.0435 44 H8 26.7506 -20.6897 1.2924 H 1 noname 0.0622 45 H9 28.4797 -22.2827 0.8914 H 1 noname 0.0307 46 H10 29.7578 -21.0536 1.1254 H 1 noname 0.0307 47 H11 27.0855 -22.4127 2.7846 H 1 noname 0.0666 48 H12 29.0416 -19.4485 5.0298 H 1 noname 0.0650 49 H13 29.0946 -20.9345 6.9389 H 1 noname 0.0624 50 H14 26.3144 -24.4127 5.2838 H 1 noname 0.1343 51 H15 28.1715 -23.1656 6.7689 H 1 noname 0.0639 52 H16 29.2374 -26.6436 1.6628 H 1 noname 0.1407 53 H17 25.8802 -25.7275 6.3511 H 1 noname 0.0795 54 H18 25.3861 -28.9777 2.5150 H 1 noname 0.0629 55 H19 24.0680 -27.1256 7.2752 H 1 noname 0.1522 56 H20 22.6689 -29.3566 6.5392 H 1 noname 0.0642 57 H21 23.7809 -30.7597 2.7270 H 1 noname 0.0622 58 H22 22.4239 -30.9657 4.7242 H 1 noname 0.0623 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 4 37 1 7 5 7 2 8 5 38 1 9 6 8 1 10 6 7 1 11 7 39 1 12 8 9 1 13 8 10 1 14 9 11 1 15 9 40 1 16 9 41 1 17 10 12 1 18 10 42 1 19 10 43 1 20 11 13 1 21 11 12 1 22 11 44 1 23 12 45 1 24 12 46 1 25 13 14 1 26 14 15 2 27 14 16 1 28 15 17 1 29 15 47 1 30 16 18 2 31 16 48 1 32 17 19 1 33 17 20 2 34 18 20 1 35 18 49 1 36 19 21 1 37 19 50 1 38 20 51 1 39 21 22 1 40 21 23 2 41 22 24 2 42 22 25 1 43 23 26 1 44 23 27 1 45 25 26 1 46 25 52 1 47 26 28 2 48 27 29 1 49 27 30 2 50 29 31 2 51 29 32 1 52 30 33 1 53 30 53 1 54 31 34 1 55 31 33 1 56 32 35 2 57 32 54 1 58 33 55 1 59 34 36 2 60 34 56 1 61 35 36 1 62 35 57 1 63 36 58 1 @SUBSTRUCTURE 1 noname 1