@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446264 51 55 1 SMALL USER_CHARGES @ATOM 1 F1 29.0737 -8.8424 3.4610 F 1 noname -0.1587 2 C1 29.5617 -9.4274 4.5201 C.2 1 noname 0.0471 3 C2 30.7016 -10.2564 4.4402 C.2 1 noname 0.0381 4 C3 28.9146 -9.2444 5.7532 C.2 1 noname 0.0076 5 N1 31.3496 -10.5044 3.2742 N.3 1 noname -0.1118 6 C4 31.1596 -10.9154 5.5962 C.2 1 noname 0.0130 7 C5 29.3875 -9.8994 6.9022 C.2 1 noname -0.0128 8 C6 31.9346 -9.5623 2.4882 C.2 1 noname 0.1217 9 C7 30.5125 -10.7503 6.8423 C.2 1 noname -0.0068 10 O1 31.9355 -8.3532 2.8112 O.2 1 noname -0.2542 11 N2 32.5785 -9.8753 1.3392 N.3 1 noname -0.1255 12 C8 30.9685 -11.4463 8.0754 C.3 1 noname 0.4161 13 C9 32.7085 -11.1133 0.7992 C.2 1 noname -0.0158 14 F2 32.0675 -12.2523 7.8904 F 1 noname -0.1661 15 F3 31.3025 -10.5272 9.0414 F 1 noname -0.1661 16 F4 29.9635 -12.2463 8.5644 F 1 noname -0.1661 17 C10 31.6164 -11.9913 0.6242 C.2 1 noname -0.0166 18 C11 33.9794 -11.4972 0.3373 C.2 1 noname -0.0298 19 C12 31.7814 -13.2572 0.0163 C.2 1 noname -0.0309 20 C13 34.1624 -12.7472 -0.2726 C.2 1 noname -0.0483 21 C14 30.6853 -14.1392 -0.1786 C.2 1 noname -0.0148 22 C15 33.0724 -13.6172 -0.4336 C.2 1 noname -0.0424 23 C16 29.5563 -14.3512 0.6203 C.2 1 noname -0.0014 24 C17 30.5203 -15.0082 -1.2636 C.2 1 noname -0.1061 25 C18 28.7662 -15.3052 -0.0125 C.2 1 noname 0.0685 26 C19 29.1402 -13.8371 1.8614 C.2 1 noname -0.0102 27 N3 29.3662 -15.6852 -1.1455 N.3 1 noname -0.0426 28 N4 27.5991 -15.7272 0.5214 N.2 1 noname -0.2497 29 C20 27.9201 -14.2761 2.4355 C.2 1 noname -0.0339 30 C21 27.1631 -15.2341 1.7115 C.2 1 noname 0.0130 31 C22 27.4731 -13.7860 3.6916 C.2 1 noname 0.0110 32 C23 28.1460 -12.9510 4.5796 C.2 1 noname 0.0280 33 C24 26.2640 -14.0270 4.3376 C.2 1 noname -0.0721 34 N5 27.3830 -12.7209 5.6597 N.2 1 noname -0.2987 35 N6 26.2720 -13.3639 5.5017 N.3 1 noname -0.0302 36 H1 28.0915 -8.6433 5.8172 H 1 noname 0.0654 37 H2 31.4466 -11.4304 3.0062 H 1 noname 0.1386 38 H3 31.9736 -11.5273 5.5263 H 1 noname 0.0646 39 H4 28.9015 -9.7623 7.7893 H 1 noname 0.0629 40 H5 33.0235 -9.1462 0.8822 H 1 noname 0.1385 41 H6 30.6883 -11.6842 0.9183 H 1 noname 0.0645 42 H7 34.7754 -10.8672 0.4433 H 1 noname 0.0639 43 H8 35.0884 -13.0232 -0.6026 H 1 noname 0.0623 44 H9 33.2323 -14.5212 -0.8806 H 1 noname 0.0629 45 H10 31.1702 -15.1091 -2.0446 H 1 noname 0.0796 46 H11 29.7261 -13.1571 2.3454 H 1 noname 0.0637 47 H12 29.0261 -16.3421 -1.7715 H 1 noname 0.1537 48 H13 26.2780 -15.5831 2.0795 H 1 noname 0.0846 49 H14 29.0820 -12.5720 4.4416 H 1 noname 0.0863 50 H15 25.4970 -14.6050 3.9936 H 1 noname 0.0813 51 H16 25.5419 -13.3659 6.1408 H 1 noname 0.1747 @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 36 1 8 5 8 1 9 5 37 1 10 6 9 2 11 6 38 1 12 7 9 1 13 7 39 1 14 8 10 2 15 8 11 1 16 9 12 1 17 11 13 1 18 11 40 1 19 12 14 1 20 12 15 1 21 12 16 1 22 13 17 2 23 13 18 1 24 17 19 1 25 17 41 1 26 18 20 2 27 18 42 1 28 19 21 1 29 19 22 2 30 20 22 1 31 20 43 1 32 21 23 1 33 21 24 2 34 22 44 1 35 23 25 2 36 23 26 1 37 24 27 1 38 24 45 1 39 25 28 1 40 25 27 1 41 26 29 2 42 26 46 1 43 27 47 1 44 28 30 2 45 29 31 1 46 29 30 1 47 30 48 1 48 31 32 1 49 31 33 2 50 32 34 2 51 32 49 1 52 33 35 1 53 33 50 1 54 34 35 1 55 35 51 1 @SUBSTRUCTURE 1 noname 1