@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446984 42 45 1 SMALL USER_CHARGES @ATOM 1 F1 0.8600 -8.5379 4.5643 F 1 noname -0.1490 2 C1 1.9760 -8.1878 3.9903 C.2 1 noname 0.0914 3 C2 2.5920 -9.0068 3.0323 C.2 1 noname 0.0702 4 C3 2.6101 -6.9767 4.3044 C.2 1 noname 0.0702 5 N1 3.7531 -8.6178 2.4523 N.2 1 noname -0.1930 6 N2 3.7701 -6.6387 3.6914 N.2 1 noname -0.1930 7 C4 4.3531 -7.4437 2.7684 C.2 1 noname 0.0640 8 C5 5.6121 -7.0506 2.1164 C.3 1 noname 0.0715 9 N3 5.4041 -5.8245 1.4224 N.3 1 noname -0.0602 10 C6 6.7361 -6.9156 3.1635 C.3 1 noname -0.0420 11 C7 6.2761 -5.3054 0.5364 C.2 1 noname 0.0992 12 N4 5.9820 -4.1343 -0.0725 N.2 1 noname -0.2130 13 N5 7.4381 -5.9334 0.2334 N.2 1 noname -0.2176 14 C8 6.8280 -3.5823 -0.9725 C.2 1 noname 0.0761 15 C9 8.3341 -5.4383 -0.6585 C.2 1 noname 0.0895 16 N6 6.5310 -2.4071 -1.5805 N.2 1 noname -0.1898 17 C10 8.0451 -4.2213 -1.2985 C.2 1 noname 0.0408 18 N7 9.4941 -6.0753 -0.9495 N.3 1 noname 0.0484 19 C11 7.3570 -1.8261 -2.4866 C.2 1 noname 0.0469 20 N8 8.8721 -3.6382 -2.2066 N.2 1 noname -0.2116 21 C12 9.9111 -7.2464 -0.4154 C.2 1 noname 0.0349 22 C13 8.5660 -2.4621 -2.8105 C.2 1 noname 0.0417 23 N9 9.2850 -8.0134 0.4946 N.2 1 noname -0.2137 24 C14 11.1101 -7.8674 -0.7404 C.2 1 noname -0.1104 25 C15 10.0761 -9.0744 0.7216 C.2 1 noname -0.0438 26 N10 11.1901 -8.9954 -0.0233 N.3 1 noname -0.0736 27 C16 12.2501 -9.9405 -0.0403 C.3 1 noname -0.0673 28 H1 2.1690 -9.8978 2.7694 H 1 noname 0.0872 29 H2 2.2000 -6.3466 4.9955 H 1 noname 0.0872 30 H3 5.8911 -7.8286 1.4024 H 1 noname 0.0550 31 H4 4.5760 -5.3434 1.5784 H 1 noname 0.1320 32 H5 6.5101 -6.1035 3.8556 H 1 noname 0.0251 33 H6 7.6841 -6.7065 2.6675 H 1 noname 0.0251 34 H7 6.8371 -7.8476 3.7236 H 1 noname 0.0251 35 H8 10.0771 -5.6503 -1.5985 H 1 noname 0.1373 36 H9 7.1019 -0.9410 -2.9256 H 1 noname 0.0856 37 H10 9.2060 -2.0470 -3.4885 H 1 noname 0.0856 38 H11 11.8041 -7.5233 -1.4044 H 1 noname 0.0825 39 H12 9.8590 -9.8314 1.3707 H 1 noname 0.1015 40 H13 11.8671 -10.9145 -0.3482 H 1 noname 0.0436 41 H14 12.6801 -10.0254 0.9587 H 1 noname 0.0436 42 H15 13.0331 -9.6354 -0.7363 H 1 noname 0.0436 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 2 7 4 29 1 8 5 7 2 9 6 7 1 10 7 8 1 11 8 9 1 12 8 10 1 13 8 30 1 14 9 11 1 15 9 31 1 16 10 32 1 17 10 33 1 18 10 34 1 19 11 12 2 20 11 13 1 21 12 14 1 22 13 15 2 23 14 16 2 24 14 17 1 25 15 18 1 26 15 17 1 27 16 19 1 28 17 20 2 29 18 21 1 30 18 35 1 31 19 22 2 32 19 36 1 33 20 22 1 34 21 23 1 35 21 24 2 36 22 37 1 37 23 25 2 38 24 26 1 39 24 38 1 40 25 26 1 41 25 39 1 42 26 27 1 43 27 40 1 44 27 41 1 45 27 42 1 @SUBSTRUCTURE 1 noname 1