@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444210 63 68 1 SMALL USER_CHARGES @ATOM 1 F1 37.4651 -11.5918 0.7814 F 1 noname -0.1533 2 C1 37.5881 -12.2137 -0.3584 C.2 1 noname 0.0646 3 C2 37.0070 -13.4847 -0.5444 C.2 1 noname 0.0522 4 C3 38.3010 -11.5997 -1.4034 C.2 1 noname 0.0265 5 O1 36.3270 -14.0597 0.4936 O.3 1 noname -0.1624 6 C4 37.1840 -14.1447 -1.7783 C.2 1 noname 0.0014 7 C5 38.4440 -12.2407 -2.6483 C.2 1 noname -0.0116 8 C6 35.0879 -14.6176 0.3596 C.2 1 noname 0.0829 9 C7 37.8949 -13.5276 -2.8213 C.2 1 noname -0.0277 10 N1 39.1539 -11.5957 -3.6123 N.3 1 noname -0.1346 11 N2 34.3419 -14.5046 -0.7743 N.2 1 noname -0.2374 12 C8 34.5419 -15.3246 1.4486 C.2 1 noname 0.0639 13 C9 38.8719 -11.5526 -4.9452 C.2 1 noname 0.1221 14 N3 33.1538 -15.0415 -0.8572 N.3 1 noname -0.0580 15 C10 33.2608 -15.8976 1.3477 C.2 1 noname 0.0354 16 O2 37.8549 -12.1516 -5.3712 O.2 1 noname -0.2702 17 C11 39.6829 -10.8286 -5.8662 C.2 1 noname 0.1102 18 C12 32.5728 -15.7295 0.1407 C.2 1 noname 0.0129 19 C13 32.2998 -15.0275 -1.8842 C.2 1 noname -0.0470 20 C14 40.8578 -10.1105 -5.4882 C.2 1 noname 0.1306 21 C15 39.3318 -10.8015 -7.2261 C.2 1 noname 0.0177 22 N4 31.3528 -16.1594 -0.2182 N.2 1 noname -0.1942 23 C16 31.1668 -15.7274 -1.4811 C.2 1 noname 0.0568 24 O3 41.2188 -10.1025 -4.2861 O.2 1 noname -0.2665 25 N5 41.6078 -9.4225 -6.4321 N.3 1 noname -0.1202 26 C17 40.0947 -10.1025 -8.1721 C.2 1 noname -0.0216 27 N6 30.0817 -15.9124 -2.2661 N.3 1 noname -0.1063 28 C18 42.7277 -8.7475 -6.0311 C.2 1 noname -0.0179 29 C19 41.2427 -9.4085 -7.7681 C.2 1 noname -0.0102 30 C20 28.9547 -16.5683 -1.9070 C.2 1 noname 0.1374 31 C21 43.9827 -9.3894 -6.0271 C.2 1 noname -0.0305 32 C22 42.6357 -7.4054 -5.6070 C.2 1 noname -0.0305 33 C23 42.0227 -8.6844 -8.7930 C.3 1 noname -0.0287 34 O4 28.7927 -17.0903 -0.7810 O.2 1 noname -0.2736 35 C24 27.8657 -16.6633 -2.8800 C.3 1 noname 0.0331 36 C25 45.1316 -8.6974 -5.6090 C.2 1 noname -0.0527 37 C26 43.7846 -6.7134 -5.1880 C.2 1 noname -0.0527 38 C27 26.5186 -16.0032 -2.5660 C.3 1 noname -0.0414 39 C28 27.3876 -15.4613 -3.7020 C.3 1 noname -0.0414 40 C29 45.0326 -7.3603 -5.1890 C.2 1 noname -0.0583 41 H1 38.7140 -10.6767 -1.2584 H 1 noname 0.0671 42 H2 36.7929 -15.0766 -1.9183 H 1 noname 0.0651 43 H3 38.0119 -14.0226 -3.7052 H 1 noname 0.0640 44 H4 39.9109 -11.0756 -3.3073 H 1 noname 0.1374 45 H5 35.0749 -15.4205 2.3127 H 1 noname 0.0669 46 H6 32.8478 -16.4135 2.1237 H 1 noname 0.0661 47 H7 32.4497 -14.5835 -2.7912 H 1 noname 0.0848 48 H8 38.4998 -11.2974 -7.5531 H 1 noname 0.0632 49 H9 39.8087 -10.1034 -9.1510 H 1 noname 0.0636 50 H10 30.1087 -15.5373 -3.1590 H 1 noname 0.1386 51 H11 44.0596 -10.3614 -6.3290 H 1 noname 0.0639 52 H12 41.7306 -6.9324 -5.6030 H 1 noname 0.0639 53 H13 41.5817 -8.7884 -9.7860 H 1 noname 0.0290 54 H14 42.0586 -7.6244 -8.5410 H 1 noname 0.0290 55 H15 43.0386 -9.0804 -8.8230 H 1 noname 0.0290 56 H16 27.8556 -17.6702 -3.2969 H 1 noname 0.0397 57 H17 46.0386 -9.1663 -5.6090 H 1 noname 0.0623 58 H18 43.7136 -5.7433 -4.8809 H 1 noname 0.0623 59 H19 26.3846 -15.4172 -1.6559 H 1 noname 0.0274 60 H20 25.5896 -16.5252 -2.7959 H 1 noname 0.0274 61 H21 27.8696 -14.4892 -3.5989 H 1 noname 0.0274 62 H22 27.0756 -15.6002 -4.7369 H 1 noname 0.0274 63 H23 45.8675 -6.8583 -4.8829 H 1 noname 0.0622 @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 41 1 8 5 8 1 9 6 9 2 10 6 42 1 11 7 10 1 12 7 9 1 13 8 11 2 14 8 12 1 15 9 43 1 16 10 13 1 17 10 44 1 18 11 14 1 19 12 15 2 20 12 45 1 21 13 16 2 22 13 17 1 23 14 18 1 24 14 19 1 25 15 18 1 26 15 46 1 27 17 20 1 28 17 21 2 29 18 22 2 30 19 23 2 31 19 47 1 32 20 24 2 33 20 25 1 34 21 26 1 35 21 48 1 36 22 23 1 37 23 27 1 38 25 28 1 39 25 29 1 40 26 29 2 41 26 49 1 42 27 30 1 43 27 50 1 44 28 31 2 45 28 32 1 46 29 33 1 47 30 34 2 48 30 35 1 49 31 36 1 50 31 51 1 51 32 37 2 52 32 52 1 53 33 53 1 54 33 54 1 55 33 55 1 56 35 38 1 57 35 39 1 58 35 56 1 59 36 40 2 60 36 57 1 61 37 40 1 62 37 58 1 63 38 39 1 64 38 59 1 65 38 60 1 66 39 61 1 67 39 62 1 68 40 63 1 @SUBSTRUCTURE 1 noname 1