@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444122 59 64 1 SMALL USER_CHARGES @ATOM 1 F1 7.1083 -3.6814 8.1644 F 1 noname -0.1605 2 C1 8.3403 -4.0883 8.0205 C.2 1 noname 0.0300 3 C2 9.2852 -3.3283 7.2895 C.2 1 noname 0.0650 4 C3 8.7202 -5.2982 8.6265 C.2 1 noname -0.0145 5 N1 8.9741 -2.1393 6.7006 N.3 1 noname 0.0033 6 C4 10.6181 -3.7882 7.2076 C.2 1 noname 0.0300 7 C5 10.0431 -5.7551 8.5236 C.2 1 noname -0.0550 8 C6 7.9421 -1.8973 5.8467 C.2 1 noname -0.0066 9 F2 11.5220 -3.1032 6.5626 F 1 noname -0.1605 10 C7 10.9920 -4.9981 7.8186 C.2 1 noname -0.0145 11 C8 7.3441 -2.9022 5.0478 C.2 1 noname 0.0129 12 C9 7.4851 -0.5623 5.7458 C.2 1 noname -0.0306 13 C10 6.2941 -2.5442 4.1889 C.2 1 noname 0.0496 14 C11 6.4291 -0.2183 4.8778 C.2 1 noname -0.0011 15 O1 5.5631 -3.2931 3.3419 O.3 1 noname -0.3473 16 C12 5.8461 -1.2342 4.1059 C.2 1 noname 0.0331 17 C13 4.6781 -2.4412 2.7540 C.2 1 noname 0.1193 18 N2 4.8481 -1.1822 3.2170 N.2 1 noname -0.1888 19 C14 3.7221 -2.8391 1.7901 C.2 1 noname 0.0080 20 C15 2.8100 -1.9421 1.1891 C.2 1 noname 0.0683 21 C16 3.6530 -4.1920 1.3901 C.2 1 noname 0.0165 22 N3 1.9230 -2.3930 0.2732 N.2 1 noname -0.2529 23 N4 2.7610 -0.6311 1.4721 N.3 1 noname -0.1095 24 C17 2.7210 -4.6499 0.4312 C.2 1 noname -0.0273 25 C18 1.8490 -3.6859 -0.1166 C.2 1 noname 0.0295 26 C19 2.6630 -6.0138 0.0363 C.2 1 noname 0.0130 27 C20 3.4509 -7.0758 0.4733 C.2 1 noname 0.0297 28 C21 1.8039 -6.6118 -0.8816 C.2 1 noname -0.0662 29 N5 3.0719 -8.2037 -0.1485 N.2 1 noname -0.2932 30 N6 2.0939 -7.9217 -0.9515 N.3 1 noname -0.0213 31 C22 1.4329 -8.8737 -1.7795 C.3 1 noname -0.0220 32 C23 2.4298 -9.5136 -2.7614 C.3 1 noname -0.0199 33 C24 0.7849 -9.9726 -0.9194 C.3 1 noname -0.0199 34 C25 1.7258 -10.5935 -3.5953 C.3 1 noname -0.0030 35 C26 0.1418 -11.0355 -1.8234 C.3 1 noname -0.0030 36 N7 1.1518 -11.6234 -2.7163 N.3 1 noname -0.3165 37 H1 8.0352 -5.8471 9.1496 H 1 noname 0.0653 38 H2 9.5781 -1.4003 6.8767 H 1 noname 0.1343 39 H3 10.3171 -6.6321 8.9676 H 1 noname 0.0624 40 H4 11.9549 -5.3301 7.7516 H 1 noname 0.0653 41 H5 7.6640 -3.8702 5.0888 H 1 noname 0.0667 42 H6 7.9201 0.1676 6.3118 H 1 noname 0.0640 43 H7 6.0981 0.7436 4.8109 H 1 noname 0.0646 44 H8 4.3019 -4.8599 1.8102 H 1 noname 0.0638 45 H9 2.1130 -0.0671 1.0242 H 1 noname 0.1258 46 H10 3.3719 -0.2471 2.1212 H 1 noname 0.1258 47 H11 1.1510 -3.9449 -0.8136 H 1 noname 0.0846 48 H12 4.2028 -7.0187 1.1593 H 1 noname 0.0863 49 H13 1.0729 -6.1418 -1.4155 H 1 noname 0.0816 50 H14 0.6469 -8.3846 -2.3594 H 1 noname 0.0527 51 H15 2.8298 -8.7466 -3.4253 H 1 noname 0.0299 52 H16 3.2518 -9.9695 -2.2063 H 1 noname 0.0299 53 H17 1.5438 -10.4455 -0.2944 H 1 noname 0.0299 54 H18 0.0209 -9.5306 -0.2794 H 1 noname 0.0299 55 H19 0.9388 -10.1385 -4.1983 H 1 noname 0.0428 56 H20 2.4528 -11.0605 -4.2602 H 1 noname 0.0428 57 H21 -0.6571 -10.5835 -2.4113 H 1 noname 0.0428 58 H22 -0.2811 -11.8234 -1.1994 H 1 noname 0.0428 59 H23 0.6668 -12.2934 -3.3172 H 1 noname 0.1222 @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 37 1 8 5 8 1 9 5 38 1 10 6 9 1 11 6 10 2 12 7 10 1 13 7 39 1 14 8 11 2 15 8 12 1 16 10 40 1 17 11 13 1 18 11 41 1 19 12 14 2 20 12 42 1 21 13 15 1 22 13 16 2 23 14 16 1 24 14 43 1 25 15 17 1 26 16 18 1 27 17 19 1 28 17 18 2 29 19 20 2 30 19 21 1 31 20 22 1 32 20 23 1 33 21 24 2 34 21 44 1 35 22 25 2 36 23 45 1 37 23 46 1 38 24 26 1 39 24 25 1 40 25 47 1 41 26 27 1 42 26 28 2 43 27 29 2 44 27 48 1 45 28 30 1 46 28 49 1 47 29 30 1 48 30 31 1 49 31 32 1 50 31 33 1 51 31 50 1 52 32 34 1 53 32 51 1 54 32 52 1 55 33 35 1 56 33 53 1 57 33 54 1 58 34 36 1 59 34 55 1 60 34 56 1 61 35 36 1 62 35 57 1 63 35 58 1 64 36 59 1 @SUBSTRUCTURE 1 noname 1