@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444114 58 63 1 SMALL USER_CHARGES @ATOM 1 F1 14.4507 -19.7739 3.6869 F 1 noname -0.1672 2 C1 13.2986 -19.9259 4.2750 C.2 1 noname 0.0155 3 C2 12.7106 -18.8488 4.9621 C.2 1 noname 0.0031 4 C3 12.6406 -21.1678 4.2260 C.2 1 noname 0.0031 5 C4 11.4665 -19.0128 5.5971 C.2 1 noname -0.0066 6 C5 11.3965 -21.3318 4.8611 C.2 1 noname -0.0066 7 C6 10.8014 -20.2527 5.5411 C.2 1 noname 0.0012 8 O1 9.6054 -20.4147 6.1722 O.3 1 noname -0.2032 9 C7 8.4614 -20.1446 5.4852 C.2 1 noname 0.0274 10 C8 7.8473 -21.1546 4.7122 C.2 1 noname 0.0438 11 C9 7.8713 -18.8626 5.5762 C.2 1 noname 0.0001 12 C10 6.6583 -20.8456 4.0343 C.2 1 noname 0.0620 13 C11 6.6753 -18.5695 4.8883 C.2 1 noname 0.0101 14 O2 5.8832 -21.6065 3.2383 O.3 1 noname -0.3344 15 C12 6.0862 -19.5845 4.1193 C.2 1 noname 0.0441 16 C13 4.8511 -20.8105 2.8453 C.2 1 noname 0.1216 17 N1 4.9702 -19.5745 3.3813 N.2 1 noname -0.1861 18 C14 3.8061 -21.2394 1.9934 C.2 1 noname 0.0080 19 C15 2.7390 -20.4014 1.5964 C.2 1 noname 0.0683 20 C16 3.8030 -22.5634 1.5034 C.2 1 noname 0.0166 21 N2 1.7710 -20.8813 0.7814 N.2 1 noname -0.2529 22 N3 2.6150 -19.1223 1.9824 N.3 1 noname -0.1095 23 C17 2.7850 -23.0523 0.6524 C.2 1 noname -0.0273 24 C18 1.7589 -22.1493 0.3085 C.2 1 noname 0.0296 25 C19 2.7920 -24.3893 0.1715 C.2 1 noname 0.0130 26 C20 3.7589 -25.3723 0.3635 C.2 1 noname 0.0297 27 C21 1.8289 -25.0343 -0.5984 C.2 1 noname -0.0662 28 N4 3.3779 -26.5042 -0.2493 N.2 1 noname -0.2932 29 N5 2.2309 -26.2983 -0.8153 N.3 1 noname -0.0213 30 C22 1.5088 -27.2802 -1.5503 C.3 1 noname -0.0220 31 C23 2.3288 -27.7582 -2.7613 C.3 1 noname -0.0199 32 C24 1.1798 -28.4842 -0.6492 C.3 1 noname -0.0199 33 C25 1.5687 -28.8692 -3.5012 C.3 1 noname -0.0030 34 C26 0.4607 -29.5682 -1.4662 C.3 1 noname -0.0030 35 N6 1.3007 -29.9971 -2.5952 N.3 1 noname -0.3165 36 H1 13.1855 -17.9457 5.0041 H 1 noname 0.0654 37 H2 13.0635 -21.9538 3.7311 H 1 noname 0.0654 38 H3 11.0454 -18.2307 6.0991 H 1 noname 0.0651 39 H4 10.9235 -22.2348 4.8271 H 1 noname 0.0651 40 H5 8.2573 -22.0866 4.6473 H 1 noname 0.0678 41 H6 8.3152 -18.1405 6.1443 H 1 noname 0.0651 42 H7 6.2482 -17.6455 4.9503 H 1 noname 0.0647 43 H8 4.5620 -23.1883 1.7784 H 1 noname 0.0638 44 H9 1.8600 -18.5983 1.6745 H 1 noname 0.1258 45 H10 3.2769 -18.7213 2.5675 H 1 noname 0.1258 46 H11 0.9919 -22.4323 -0.3024 H 1 noname 0.0846 47 H12 4.6279 -25.2622 0.8866 H 1 noname 0.0863 48 H13 0.9569 -24.6272 -0.9373 H 1 noname 0.0816 49 H14 0.5688 -26.8602 -1.9172 H 1 noname 0.0527 50 H15 2.4987 -26.9212 -3.4392 H 1 noname 0.0299 51 H16 3.2907 -28.1462 -2.4242 H 1 noname 0.0299 52 H17 2.1007 -28.8981 -0.2382 H 1 noname 0.0299 53 H18 0.5367 -28.1621 0.1697 H 1 noname 0.0299 54 H19 0.6287 -28.4741 -3.8912 H 1 noname 0.0428 55 H20 2.1757 -29.2211 -4.3352 H 1 noname 0.0428 56 H21 0.2657 -30.4271 -0.8241 H 1 noname 0.0428 57 H22 -0.4892 -29.1801 -1.8362 H 1 noname 0.0428 58 H23 0.7616 -30.6851 -3.1251 H 1 noname 0.1222 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 36 1 6 4 6 2 7 4 37 1 8 5 7 2 9 5 38 1 10 6 7 1 11 6 39 1 12 7 8 1 13 8 9 1 14 9 10 2 15 9 11 1 16 10 12 1 17 10 40 1 18 11 13 2 19 11 41 1 20 12 14 1 21 12 15 2 22 13 15 1 23 13 42 1 24 14 16 1 25 15 17 1 26 16 18 1 27 16 17 2 28 18 19 2 29 18 20 1 30 19 21 1 31 19 22 1 32 20 23 2 33 20 43 1 34 21 24 2 35 22 44 1 36 22 45 1 37 23 25 1 38 23 24 1 39 24 46 1 40 25 26 1 41 25 27 2 42 26 28 2 43 26 47 1 44 27 29 1 45 27 48 1 46 28 29 1 47 29 30 1 48 30 31 1 49 30 32 1 50 30 49 1 51 31 33 1 52 31 50 1 53 31 51 1 54 32 34 1 55 32 52 1 56 32 53 1 57 33 35 1 58 33 54 1 59 33 55 1 60 34 35 1 61 34 56 1 62 34 57 1 63 35 58 1 @SUBSTRUCTURE 1 noname 1