@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446990 42 45 1 SMALL USER_CHARGES @ATOM 1 F1 13.4772 -17.2148 -1.2042 F 1 noname -0.1490 2 C1 12.5531 -16.3527 -0.8852 C.2 1 noname 0.0914 3 C2 12.2251 -15.2867 -1.7361 C.2 1 noname 0.0702 4 C3 11.8461 -16.4537 0.3218 C.2 1 noname 0.0702 5 N1 11.2610 -14.4036 -1.3781 N.2 1 noname -0.1930 6 N2 10.8920 -15.5416 0.6279 N.2 1 noname -0.1930 7 C4 10.5890 -14.5146 -0.2050 C.2 1 noname 0.0640 8 C5 9.5479 -13.5375 0.1549 C.3 1 noname 0.0715 9 N3 8.3118 -14.2255 0.3280 N.3 1 noname -0.0689 10 C6 9.9528 -12.7795 1.4350 C.3 1 noname -0.0420 11 C7 7.1197 -13.6095 0.4471 C.2 1 noname 0.0502 12 N4 7.0137 -12.2534 0.4031 N.2 1 noname -0.2455 13 N5 6.0027 -14.3645 0.6041 N.2 1 noname -0.2562 14 C8 5.8306 -11.5893 0.5151 C.2 1 noname 0.0326 15 C9 4.8036 -13.7494 0.7182 C.2 1 noname 0.0365 16 N6 5.7336 -10.2392 0.4732 N.3 1 noname 0.0387 17 C10 4.6765 -12.3673 0.6792 C.2 1 noname -0.0252 18 C11 3.5275 -14.2664 0.8852 C.2 1 noname -0.0001 19 C12 6.7696 -9.3812 0.3272 C.2 1 noname 0.0349 20 N7 3.3825 -12.0403 0.8172 N.3 1 noname -0.0475 21 C13 2.6654 -13.1733 0.9432 C.2 1 noname -0.0889 22 N8 8.0786 -9.6721 0.2302 N.2 1 noname -0.2137 23 C14 6.6365 -8.0011 0.2512 C.2 1 noname -0.1110 24 C15 8.7305 -8.5051 0.0973 C.2 1 noname -0.0438 25 N9 7.8625 -7.4810 0.1083 N.3 1 noname -0.0741 26 C16 8.1955 -6.1060 -0.0116 C.3 1 noname -0.0673 27 H1 12.7111 -15.1716 -2.6261 H 1 noname 0.0872 28 H2 12.0480 -17.2127 0.9728 H 1 noname 0.0872 29 H3 9.4508 -12.8175 -0.6609 H 1 noname 0.0550 30 H4 8.3248 -15.1945 0.3400 H 1 noname 0.1320 31 H5 10.9258 -12.3074 1.2961 H 1 noname 0.0251 32 H6 9.2208 -12.0034 1.6571 H 1 noname 0.0251 33 H7 10.0058 -13.4685 2.2801 H 1 noname 0.0251 34 H8 4.8475 -9.8532 0.5552 H 1 noname 0.1373 35 H9 3.2714 -15.2513 0.9522 H 1 noname 0.0659 36 H10 3.0224 -11.1402 0.8242 H 1 noname 0.1523 37 H11 1.6534 -13.2233 1.0623 H 1 noname 0.0789 38 H12 5.7615 -7.4780 0.2953 H 1 noname 0.0825 39 H13 9.7425 -8.4131 0.0013 H 1 noname 0.1015 40 H14 8.7045 -5.9339 -0.9616 H 1 noname 0.0436 41 H15 8.8575 -5.8159 0.8054 H 1 noname 0.0436 42 H16 7.2984 -5.4839 0.0234 H 1 noname 0.0436 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 27 1 6 4 6 2 7 4 28 1 8 5 7 2 9 6 7 1 10 7 8 1 11 8 9 1 12 8 10 1 13 8 29 1 14 9 11 1 15 9 30 1 16 10 31 1 17 10 32 1 18 10 33 1 19 11 12 2 20 11 13 1 21 12 14 1 22 13 15 2 23 14 16 1 24 14 17 2 25 15 18 1 26 15 17 1 27 16 19 1 28 16 34 1 29 17 20 1 30 18 21 2 31 18 35 1 32 19 22 1 33 19 23 2 34 20 21 1 35 20 36 1 36 21 37 1 37 22 24 2 38 23 25 1 39 23 38 1 40 24 25 1 41 24 39 1 42 25 26 1 43 26 40 1 44 26 41 1 45 26 42 1 @SUBSTRUCTURE 1 noname 1