@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440136 51 54 1 SMALL USER_CHARGES @ATOM 1 S1 10.1507 -16.9286 -4.1915 S.2 1 noname -0.1033 2 C1 9.9426 -18.0385 -2.8765 C.2 1 noname 0.0249 3 N1 8.8496 -18.8335 -2.8025 N.3 1 noname -0.1705 4 N2 10.8646 -18.1825 -1.8945 N.3 1 noname 0.0534 5 C2 7.8366 -18.8634 -3.7024 C.2 1 noname -0.0346 6 C3 12.0385 -17.5095 -1.7814 C.2 1 noname 0.0628 7 C4 7.4005 -20.1194 -4.1634 C.2 1 noname -0.0283 8 C5 7.1716 -17.7014 -4.1464 C.2 1 noname -0.0283 9 O1 12.3735 -16.6554 -2.6314 O.2 1 noname -0.2863 10 C6 12.9105 -17.8084 -0.7094 C.2 1 noname 0.0559 11 C7 6.3385 -20.2143 -5.0804 C.2 1 noname -0.0235 12 C8 6.1085 -17.7984 -5.0623 C.2 1 noname -0.0235 13 C9 14.1405 -17.2434 -0.3544 C.2 1 noname 0.0649 14 C10 12.7255 -18.8313 0.2145 C.2 1 noname -0.0149 15 C11 5.6865 -19.0512 -5.5403 C.2 1 noname -0.0026 16 N3 14.6134 -17.9453 0.6916 N.2 1 noname -0.2870 17 C12 14.8444 -16.1393 -0.8893 C.2 1 noname -0.0301 18 N4 13.7874 -18.8843 1.0446 N.3 1 noname 0.0092 19 O2 4.6505 -19.0642 -6.4293 O.3 1 noname -0.2781 20 C13 14.1904 -14.9433 -1.2583 C.2 1 noname -0.0107 21 C14 16.2514 -16.1993 -0.9983 C.2 1 noname -0.0107 22 C15 14.0044 -19.7502 2.0886 C.2 1 noname -0.0151 23 C16 4.2044 -20.2611 -7.0742 C.3 1 noname 0.0423 24 C17 14.9193 -13.8473 -1.7522 C.2 1 noname 0.0014 25 C18 16.9823 -15.1052 -1.4912 C.2 1 noname 0.0014 26 C19 13.1134 -20.8062 2.3976 C.2 1 noname -0.0456 27 C20 15.1534 -19.5992 2.8996 C.2 1 noname -0.0456 28 C21 16.3172 -13.9282 -1.8722 C.2 1 noname 0.0366 29 C22 13.3603 -21.6741 3.4757 C.2 1 noname -0.0592 30 C23 15.4033 -20.4631 3.9797 C.2 1 noname -0.0592 31 F1 16.9932 -12.9122 -2.3271 F 1 noname -0.1642 32 C24 14.5063 -21.5031 4.2667 C.2 1 noname -0.0807 33 H1 8.8146 -19.4744 -2.0774 H 1 noname 0.1360 34 H2 10.6665 -18.8335 -1.2054 H 1 noname 0.1393 35 H3 7.8575 -20.9713 -3.8374 H 1 noname 0.0640 36 H4 7.4555 -16.7834 -3.8034 H 1 noname 0.0640 37 H5 6.0435 -21.1342 -5.4073 H 1 noname 0.0650 38 H6 5.6395 -16.9493 -5.3813 H 1 noname 0.0650 39 H7 11.9194 -19.4563 0.2396 H 1 noname 0.0822 40 H8 13.1783 -14.8542 -1.1602 H 1 noname 0.0630 41 H9 16.7543 -17.0452 -0.7222 H 1 noname 0.0630 42 H10 3.3834 -20.0141 -7.7472 H 1 noname 0.0535 43 H11 5.0163 -20.7011 -7.6562 H 1 noname 0.0535 44 H12 3.8484 -20.9811 -6.3352 H 1 noname 0.0535 45 H13 14.4293 -12.9922 -2.0172 H 1 noname 0.0653 46 H14 17.9983 -15.1682 -1.5692 H 1 noname 0.0653 47 H15 12.2733 -20.9542 1.8387 H 1 noname 0.0643 48 H16 15.8173 -18.8481 2.7087 H 1 noname 0.0643 49 H17 12.7053 -22.4291 3.6837 H 1 noname 0.0623 50 H18 16.2362 -20.3341 4.5547 H 1 noname 0.0623 51 H19 14.6872 -22.1331 5.0487 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 33 1 6 4 6 1 7 4 34 1 8 5 7 2 9 5 8 1 10 6 9 2 11 6 10 1 12 7 11 1 13 7 35 1 14 8 12 2 15 8 36 1 16 10 13 1 17 10 14 2 18 11 15 2 19 11 37 1 20 12 15 1 21 12 38 1 22 13 16 2 23 13 17 1 24 14 18 1 25 14 39 1 26 15 19 1 27 16 18 1 28 17 20 2 29 17 21 1 30 18 22 1 31 19 23 1 32 20 24 1 33 20 40 1 34 21 25 2 35 21 41 1 36 22 26 2 37 22 27 1 38 23 42 1 39 23 43 1 40 23 44 1 41 24 28 2 42 24 45 1 43 25 28 1 44 25 46 1 45 26 29 1 46 26 47 1 47 27 30 2 48 27 48 1 49 28 31 1 50 29 32 2 51 29 49 1 52 30 32 1 53 30 50 1 54 32 51 1 @SUBSTRUCTURE 1 noname 1