@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447881 57 62 1 SMALL USER_CHARGES @ATOM 1 F1 10.8572 -15.8757 -0.3489 F 1 noname -0.1287 2 C1 11.8911 -16.5526 0.0601 C.2 1 noname 0.0773 3 N1 13.0561 -15.9126 0.3171 N.2 1 noname -0.2399 4 C2 11.8071 -17.9436 0.2391 C.2 1 noname 0.0175 5 C3 14.1650 -16.5616 0.7452 C.2 1 noname 0.0071 6 C4 12.9350 -18.6686 0.6851 C.2 1 noname 0.0016 7 C5 14.1260 -17.9515 0.9372 C.2 1 noname -0.0375 8 N2 12.8750 -20.0295 0.8712 N.3 1 noname -0.1294 9 C6 11.6929 -20.8045 0.6822 C.3 1 noname 0.0100 10 C7 13.9919 -20.8215 1.2743 C.3 1 noname 0.0037 11 C8 12.0189 -22.1844 1.2763 C.3 1 noname 0.0222 12 C9 13.5409 -22.2764 1.1283 C.3 1 noname -0.0318 13 C10 11.2729 -23.3124 0.6703 C.2 1 noname -0.0565 14 C11 10.4388 -24.1163 1.4754 C.2 1 noname -0.0594 15 C12 11.3798 -23.6063 -0.7045 C.2 1 noname -0.0838 16 C13 9.7238 -25.1943 0.9195 C.2 1 noname -0.0325 17 C14 10.6758 -24.6863 -1.2624 C.2 1 noname -0.0636 18 N3 8.9397 -25.9652 1.7055 N.3 1 noname -0.0083 19 C15 9.8518 -25.4832 -0.4504 C.2 1 noname -0.0648 20 C16 7.6587 -25.6822 2.0606 C.2 1 noname 0.0216 21 C17 6.8636 -24.6242 1.5986 C.2 1 noname 0.0667 22 C18 6.8437 -26.4762 2.8736 C.2 1 noname 0.0619 23 O1 7.2126 -23.6912 0.8427 O.2 1 noname -0.2824 24 N4 5.6226 -24.7841 2.0557 N.3 1 noname 0.0817 25 C19 5.5686 -25.8901 2.7997 C.2 1 noname 0.0739 26 C20 7.1716 -27.6431 3.6216 C.2 1 noname -0.0147 27 O2 4.5256 -26.2761 3.3707 O.2 1 noname -0.2850 28 C21 8.4006 -28.1031 4.1207 C.2 1 noname -0.0236 29 C22 6.2426 -28.6071 4.0337 C.2 1 noname -0.0808 30 C23 8.1635 -29.3310 4.7448 C.2 1 noname -0.0830 31 C24 9.6945 -27.5460 4.1637 C.2 1 noname -0.0371 32 N5 6.8585 -29.6101 4.6757 N.3 1 noname -0.0528 33 C25 9.1885 -30.0699 5.3548 C.2 1 noname -0.0434 34 C26 10.7385 -28.2729 4.7708 C.2 1 noname -0.0536 35 C27 10.4894 -29.5319 5.3548 C.2 1 noname -0.0511 36 H1 10.9270 -18.4196 0.0401 H 1 noname 0.0687 37 H2 15.0240 -16.0415 0.9272 H 1 noname 0.0840 38 H3 14.9650 -18.4295 1.2643 H 1 noname 0.0655 39 H4 10.8459 -20.3794 1.2253 H 1 noname 0.0441 40 H5 11.4619 -20.8614 -0.3826 H 1 noname 0.0441 41 H6 14.2459 -20.6074 2.3143 H 1 noname 0.0434 42 H7 14.8569 -20.6494 0.6323 H 1 noname 0.0434 43 H8 11.8069 -22.1294 2.3464 H 1 noname 0.0366 44 H9 13.9798 -22.9084 1.9004 H 1 noname 0.0286 45 H10 13.8229 -22.6404 0.1383 H 1 noname 0.0286 46 H11 10.3498 -23.9153 2.4714 H 1 noname 0.0642 47 H12 11.9748 -23.0333 -1.3044 H 1 noname 0.0625 48 H13 10.7628 -24.8923 -2.2584 H 1 noname 0.0623 49 H14 9.3177 -26.7992 2.0186 H 1 noname 0.1343 50 H15 9.3427 -26.2672 -0.8594 H 1 noname 0.0639 51 H16 4.8765 -24.1961 1.8687 H 1 noname 0.1407 52 H17 5.2396 -28.5831 3.8447 H 1 noname 0.0795 53 H18 9.8865 -26.6170 3.7968 H 1 noname 0.0629 54 H19 6.4275 -30.3990 5.0417 H 1 noname 0.1522 55 H20 8.9944 -30.9669 5.7999 H 1 noname 0.0642 56 H21 11.6794 -27.8789 4.7998 H 1 noname 0.0622 57 H22 11.2514 -30.0469 5.7959 H 1 noname 0.0623 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 4 36 1 7 5 7 2 8 5 37 1 9 6 8 1 10 6 7 1 11 7 38 1 12 8 9 1 13 8 10 1 14 9 11 1 15 9 39 1 16 9 40 1 17 10 12 1 18 10 41 1 19 10 42 1 20 11 13 1 21 11 12 1 22 11 43 1 23 12 44 1 24 12 45 1 25 13 14 2 26 13 15 1 27 14 16 1 28 14 46 1 29 15 17 2 30 15 47 1 31 16 18 1 32 16 19 2 33 17 19 1 34 17 48 1 35 18 20 1 36 18 49 1 37 19 50 1 38 20 21 1 39 20 22 2 40 21 23 2 41 21 24 1 42 22 25 1 43 22 26 1 44 24 25 1 45 24 51 1 46 25 27 2 47 26 28 1 48 26 29 2 49 28 30 2 50 28 31 1 51 29 32 1 52 29 52 1 53 30 33 1 54 30 32 1 55 31 34 2 56 31 53 1 57 32 54 1 58 33 35 2 59 33 55 1 60 34 35 1 61 34 56 1 62 35 57 1 @SUBSTRUCTURE 1 noname 1