@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446253 48 51 1 SMALL USER_CHARGES @ATOM 1 F1 1.1325 5.4969 3.6622 F 1 noname -0.1661 2 C1 0.3805 4.8429 2.7143 C.3 1 noname 0.4161 3 F2 0.1704 5.7319 1.6873 F 1 noname -0.1661 4 F3 -0.8315 4.5530 3.2933 F 1 noname -0.1661 5 C2 1.0084 3.5990 2.1933 C.2 1 noname -0.0023 6 C3 0.3354 2.8410 1.2083 C.2 1 noname -0.0004 7 C4 2.2614 3.1360 2.6523 C.2 1 noname -0.0262 8 C5 0.8944 1.6581 0.6774 C.2 1 noname -0.0119 9 C6 2.8214 1.9521 2.1454 C.2 1 noname -0.0444 10 N1 0.2803 0.8821 -0.2534 N.3 1 noname -0.1251 11 C7 2.1373 1.2161 1.1655 C.2 1 noname -0.0322 12 C8 -0.5126 1.2952 -1.2804 C.2 1 noname 0.1200 13 O1 -0.7756 2.5032 -1.4704 O.2 1 noname -0.2544 14 N2 -1.0656 0.4222 -2.1553 N.3 1 noname -0.1261 15 C9 -0.9047 -0.9236 -2.1483 C.2 1 noname -0.0184 16 C10 0.3692 -1.5286 -2.1413 C.2 1 noname -0.0296 17 C11 -2.0497 -1.7376 -2.2022 C.2 1 noname -0.0296 18 C12 0.4901 -2.9285 -2.1572 C.2 1 noname -0.0378 19 C13 -1.9288 -3.1376 -2.2172 C.2 1 noname -0.0378 20 C14 -0.6568 -3.7515 -2.1852 C.2 1 noname -0.0389 21 C15 -0.5329 -5.1664 -2.2171 C.2 1 noname -0.0235 22 C16 0.1100 -5.9284 -1.1971 C.2 1 noname -0.0010 23 C17 -1.0659 -5.8374 -3.3411 C.2 1 noname -0.0332 24 C18 0.2289 -7.3433 -1.3460 C.2 1 noname -0.0451 25 C19 0.6229 -5.3354 -0.0190 C.2 1 noname -0.0450 26 C20 -0.9520 -7.2263 -3.4770 C.2 1 noname -0.0509 27 C21 0.8749 -8.0883 -0.3330 C.2 1 noname 0.0272 28 C22 -0.3020 -7.9763 -2.4890 C.2 1 noname -0.0304 29 C23 1.2519 -6.1253 0.9519 C.2 1 noname -0.0069 30 N3 1.3588 -7.4602 0.7639 N.2 1 noname -0.2697 31 N4 1.0408 -9.4202 -0.3940 N.3 1 noname -0.1165 32 H1 -0.5775 3.1571 0.8814 H 1 noname 0.0645 33 H2 2.7733 3.6571 3.3654 H 1 noname 0.0628 34 H3 3.7243 1.6261 2.4904 H 1 noname 0.0623 35 H4 0.4583 -0.0687 -0.2044 H 1 noname 0.1385 36 H5 2.5522 0.3552 0.8055 H 1 noname 0.0639 37 H6 -1.6637 0.7942 -2.8223 H 1 noname 0.1385 38 H7 1.2111 -0.9526 -2.1302 H 1 noname 0.0639 39 H8 -2.9778 -1.3135 -2.2262 H 1 noname 0.0639 40 H9 1.4230 -3.3445 -2.1552 H 1 noname 0.0629 41 H10 -2.7758 -3.7075 -2.2491 H 1 noname 0.0629 42 H11 -1.5340 -5.3124 -4.0830 H 1 noname 0.0629 43 H12 0.5418 -4.3323 0.1499 H 1 noname 0.0645 44 H13 -1.3370 -7.6923 -4.2989 H 1 noname 0.0623 45 H14 -0.2260 -8.9862 -2.6089 H 1 noname 0.0630 46 H15 1.6268 -5.6973 1.7989 H 1 noname 0.0840 47 H16 1.4908 -9.8802 0.3310 H 1 noname 0.1258 48 H17 0.7128 -9.9202 -1.1559 H 1 noname 0.1258 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 32 1 9 7 9 2 10 7 33 1 11 8 10 1 12 8 11 2 13 9 11 1 14 9 34 1 15 10 12 1 16 10 35 1 17 11 36 1 18 12 13 2 19 12 14 1 20 14 15 1 21 14 37 1 22 15 16 2 23 15 17 1 24 16 18 1 25 16 38 1 26 17 19 2 27 17 39 1 28 18 20 2 29 18 40 1 30 19 20 1 31 19 41 1 32 20 21 1 33 21 22 1 34 21 23 2 35 22 24 1 36 22 25 2 37 23 26 1 38 23 42 1 39 24 27 2 40 24 28 1 41 25 29 1 42 25 43 1 43 26 28 2 44 26 44 1 45 27 30 1 46 27 31 1 47 28 45 1 48 29 30 2 49 29 46 1 50 31 47 1 51 31 48 1 @SUBSTRUCTURE 1 noname 1