@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439159 51 55 1 SMALL USER_CHARGES @ATOM 1 F1 23.3126 -13.3996 3.6419 F 1 noname -0.1650 2 C1 22.7836 -12.4076 4.3039 C.2 1 noname 0.0205 3 C2 22.3336 -11.2407 3.6450 C.2 1 noname 0.0208 4 C3 22.6716 -12.5196 5.7018 C.2 1 noname 0.0090 5 C4 21.7866 -10.1907 4.4130 C.2 1 noname 0.0099 6 C5 22.4325 -11.0727 2.1761 C.3 1 noname 0.0131 7 C6 22.1165 -11.4716 6.4538 C.2 1 noname 0.0007 8 C7 21.6745 -10.3037 5.8099 C.2 1 noname 0.0204 9 N1 21.1675 -10.8016 1.5763 N.3 1 noname -0.0392 10 F2 21.1615 -9.3287 6.5049 F 1 noname -0.1664 11 N2 20.8605 -9.6327 1.1074 N.2 1 noname -0.3361 12 C8 20.1406 -11.6605 1.4013 C.2 1 noname -0.0600 13 C9 19.6085 -9.6626 0.6274 C.2 1 noname 0.0262 14 C10 19.1036 -10.9476 0.8054 C.2 1 noname 0.0093 15 C11 20.1055 -13.0794 1.7813 C.3 1 noname 0.0200 16 C12 18.9615 -8.5247 -0.0334 C.3 1 noname 0.0436 17 C13 17.8376 -11.4395 0.4345 C.2 1 noname -0.0121 18 C14 16.5797 -10.9354 0.7636 C.2 1 noname -0.0008 19 C15 17.5886 -12.5733 -0.3422 C.2 1 noname -0.0951 20 C16 15.6317 -11.7554 0.1647 C.2 1 noname 0.0690 21 C17 16.1587 -9.8595 1.5606 C.2 1 noname -0.0098 22 N3 16.2617 -12.7323 -0.4982 N.3 1 noname -0.0338 23 N4 14.3088 -11.5193 0.3097 N.2 1 noname -0.2492 24 C18 14.7738 -9.6005 1.7176 C.2 1 noname -0.0334 25 C19 13.8678 -10.4714 1.0577 C.2 1 noname 0.0134 26 C20 14.3137 -8.5155 2.5116 C.2 1 noname 0.0125 27 C21 12.9998 -8.1475 2.7966 C.2 1 noname 0.0293 28 C22 15.0666 -7.5655 3.1936 C.2 1 noname -0.0685 29 N5 12.9967 -7.0625 3.5876 N.2 1 noname -0.2950 30 N6 14.2256 -6.7255 3.8176 N.3 1 noname -0.0247 31 C23 14.6176 -5.6246 4.6176 C.3 1 noname -0.0380 32 H1 22.9945 -13.3645 6.1768 H 1 noname 0.0654 33 H2 21.4646 -9.3397 3.9491 H 1 noname 0.0657 34 H3 23.1004 -10.2317 1.9822 H 1 noname 0.0542 35 H4 22.8684 -11.9516 1.6982 H 1 noname 0.0542 36 H5 22.0385 -11.5596 7.4678 H 1 noname 0.0654 37 H6 21.0474 -13.3803 2.2333 H 1 noname 0.0293 38 H7 19.3005 -13.2454 2.4983 H 1 noname 0.0293 39 H8 19.9345 -13.6933 0.8985 H 1 noname 0.0293 40 H9 19.6694 -7.6977 -0.1093 H 1 noname 0.0296 41 H10 18.6445 -8.8136 -1.0352 H 1 noname 0.0296 42 H11 18.0985 -8.1927 0.5385 H 1 noname 0.0296 43 H12 18.3005 -13.1822 -0.7472 H 1 noname 0.0796 44 H13 16.8566 -9.2815 2.0286 H 1 noname 0.0637 45 H14 15.8317 -13.4412 -1.0011 H 1 noname 0.1537 46 H15 12.8608 -10.3304 1.1367 H 1 noname 0.0846 47 H16 12.1608 -8.6224 2.4637 H 1 noname 0.0863 48 H17 16.0845 -7.5075 3.2206 H 1 noname 0.0815 49 H18 13.7356 -5.1145 5.0086 H 1 noname 0.0453 50 H19 15.2245 -5.9725 5.4536 H 1 noname 0.0453 51 H20 15.1965 -4.9206 4.0187 H 1 noname 0.0453 @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 32 1 8 5 8 2 9 5 33 1 10 6 9 1 11 6 34 1 12 6 35 1 13 7 8 1 14 7 36 1 15 8 10 1 16 9 11 1 17 9 12 1 18 11 13 2 19 12 14 2 20 12 15 1 21 13 16 1 22 13 14 1 23 14 17 1 24 15 37 1 25 15 38 1 26 15 39 1 27 16 40 1 28 16 41 1 29 16 42 1 30 17 18 1 31 17 19 2 32 18 20 2 33 18 21 1 34 19 22 1 35 19 43 1 36 20 23 1 37 20 22 1 38 21 24 2 39 21 44 1 40 22 45 1 41 23 25 2 42 24 26 1 43 24 25 1 44 25 46 1 45 26 27 1 46 26 28 2 47 27 29 2 48 27 47 1 49 28 30 1 50 28 48 1 51 29 30 1 52 30 31 1 53 31 49 1 54 31 50 1 55 31 51 1 @SUBSTRUCTURE 1 noname 1