@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448094 55 59 1 SMALL USER_CHARGES @ATOM 1 S1 6.5357 -18.4463 -0.3525 S 1 noname -0.0832 2 O1 5.4647 -17.9143 -1.4004 O.2 1 noname -0.1924 3 O2 8.1006 -18.4303 -0.6364 O.2 1 noname -0.1924 4 N1 6.0687 -20.0453 -0.0994 N.3 1 noname 0.0892 5 C1 6.2047 -17.6183 1.1374 C.2 1 noname 0.0614 6 C2 6.6786 -21.0922 -0.6964 C.2 1 noname -0.0013 7 C3 4.9256 -17.6843 1.7255 C.2 1 noname 0.1045 8 C4 7.2186 -16.8713 1.7665 C.2 1 noname 0.0437 9 C5 7.0505 -21.1092 -2.0553 C.2 1 noname 0.0335 10 C6 6.9415 -22.2352 0.0766 C.2 1 noname -0.0179 11 F1 3.9756 -18.3742 1.1615 F 1 noname -0.1491 12 C7 4.6666 -17.0102 2.9325 C.2 1 noname 0.0636 13 C8 6.9606 -16.1972 2.9726 C.2 1 noname 0.0109 14 N2 7.6675 -22.2001 -2.5643 N.2 1 noname -0.2644 15 N3 6.7985 -20.0881 -2.8872 N.3 1 noname -0.1140 16 C9 7.5865 -23.3731 -0.4633 C.2 1 noname -0.0406 17 C10 5.6836 -16.2662 3.5576 C.2 1 noname 0.0640 18 C11 7.9455 -23.3040 -1.8283 C.2 1 noname -0.0096 19 C12 7.8634 -24.5291 0.3296 C.2 1 noname -0.0195 20 F2 5.4435 -15.6431 4.6756 F 1 noname -0.1601 21 C13 8.1573 -24.4170 1.7107 C.2 1 noname 0.0151 22 C14 7.8504 -25.8260 -0.2382 C.2 1 noname -0.0113 23 C15 8.4253 -25.5550 2.4987 C.2 1 noname 0.0359 24 C16 8.1183 -26.9660 0.5367 C.2 1 noname 0.0019 25 C17 8.7233 -25.4999 3.8838 C.2 1 noname 0.1136 26 C18 8.4043 -26.8359 1.9048 C.2 1 noname 0.0466 27 O3 8.7542 -24.3849 4.4588 O.2 1 noname -0.2690 28 N4 8.9712 -26.6669 4.5819 N.3 1 noname -0.1067 29 N5 8.6532 -27.9168 2.6319 N.2 1 noname -0.2054 30 C19 8.9282 -27.8748 3.9169 C.2 1 noname -0.0199 31 C20 9.2562 -26.6278 5.9149 C.2 1 noname -0.0156 32 N6 9.1581 -29.0518 4.5250 N.3 1 noname -0.1109 33 C21 10.5931 -26.5418 6.3550 C.2 1 noname -0.0260 34 C22 8.2171 -26.6798 6.8659 C.2 1 noname -0.0260 35 C23 10.8871 -26.5097 7.7290 C.2 1 noname -0.0514 36 C24 8.5111 -26.6477 8.2400 C.2 1 noname -0.0514 37 C25 9.8460 -26.5637 8.6720 C.2 1 noname -0.0544 38 H1 5.4146 -20.2222 0.5926 H 1 noname 0.1507 39 H2 8.1466 -16.8162 1.3445 H 1 noname 0.0641 40 H3 6.6505 -22.2341 1.0556 H 1 noname 0.0647 41 H4 3.7396 -17.0622 3.3576 H 1 noname 0.0684 42 H5 7.7025 -15.6582 3.4206 H 1 noname 0.0653 43 H6 6.3365 -19.2980 -2.5692 H 1 noname 0.1258 44 H7 7.0725 -20.1470 -3.8152 H 1 noname 0.1258 45 H8 8.4254 -24.0820 -2.2822 H 1 noname 0.0846 46 H9 8.1903 -23.4960 2.1517 H 1 noname 0.0638 47 H10 7.6323 -25.9560 -1.2272 H 1 noname 0.0629 48 H11 8.0993 -27.8889 0.1027 H 1 noname 0.0645 49 H12 9.3660 -29.0787 5.4720 H 1 noname 0.1268 50 H13 9.1141 -29.8747 4.0130 H 1 noname 0.1268 51 H14 11.3530 -26.5028 5.6750 H 1 noname 0.0639 52 H15 7.2451 -26.7418 6.5590 H 1 noname 0.0639 53 H16 11.8560 -26.4487 8.0431 H 1 noname 0.0623 54 H17 7.7551 -26.6857 8.9250 H 1 noname 0.0623 55 H18 10.0590 -26.5407 9.6691 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 38 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 12 1 13 8 13 2 14 8 39 1 15 9 14 1 16 9 15 1 17 10 16 2 18 10 40 1 19 12 17 2 20 12 41 1 21 13 17 1 22 13 42 1 23 14 18 2 24 15 43 1 25 15 44 1 26 16 19 1 27 16 18 1 28 17 20 1 29 18 45 1 30 19 21 2 31 19 22 1 32 21 23 1 33 21 46 1 34 22 24 2 35 22 47 1 36 23 25 1 37 23 26 2 38 24 26 1 39 24 48 1 40 25 27 2 41 25 28 1 42 26 29 1 43 28 30 1 44 28 31 1 45 29 30 2 46 30 32 1 47 31 33 2 48 31 34 1 49 32 49 1 50 32 50 1 51 33 35 1 52 33 51 1 53 34 36 2 54 34 52 1 55 35 37 2 56 35 53 1 57 36 37 1 58 36 54 1 59 37 55 1 @SUBSTRUCTURE 1 noname 1