@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443511 39 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 15.5014 -13.6534 5.7605 Cl 1 noname -0.0593 2 C1 17.0853 -13.0854 5.5746 C.2 1 noname 0.0468 3 C2 17.7442 -13.1453 4.3246 C.2 1 noname 0.0523 4 C3 17.7572 -12.5313 6.6886 C.2 1 noname 0.0179 5 O1 17.1202 -13.6932 3.2347 O.3 1 noname -0.1893 6 C4 19.0652 -12.6643 4.2626 C.2 1 noname 0.0637 7 N1 19.0322 -12.0693 6.5706 N.2 1 noname -0.2160 8 C5 17.1041 -13.1242 1.9907 C.2 1 noname 0.0253 9 N2 19.9471 -12.6002 3.2627 N.3 1 noname -0.0190 10 C6 19.6821 -12.1312 5.3857 C.2 1 noname 0.0853 11 C7 17.0771 -13.9852 0.8808 C.2 1 noname -0.0069 12 C8 17.0791 -11.7302 1.7748 C.2 1 noname -0.0069 13 C9 21.0671 -12.0422 3.7527 C.2 1 noname -0.0317 14 N3 20.9240 -11.7462 5.0607 N.2 1 noname -0.1944 15 C10 17.0491 -13.4672 -0.4250 C.2 1 noname 0.0004 16 C11 17.0500 -11.2122 0.4698 C.2 1 noname 0.0004 17 C12 17.0340 -12.0731 -0.6500 C.2 1 noname -0.0165 18 C13 17.0070 -11.5551 -1.9659 C.2 1 noname 0.0823 19 O2 17.4520 -12.2520 -2.9078 O.2 1 noname -0.2779 20 N4 16.4720 -10.3240 -2.2008 N.3 1 noname -0.1399 21 C14 16.3740 -9.6970 -3.4018 C.2 1 noname -0.0222 22 C15 15.2029 -8.9580 -3.6617 C.2 1 noname -0.0362 23 C16 17.4059 -9.7090 -4.3667 C.2 1 noname -0.0362 24 C17 15.0518 -8.2630 -4.8736 C.2 1 noname -0.0544 25 C18 17.2548 -9.0129 -5.5786 C.2 1 noname -0.0544 26 C19 16.0768 -8.2919 -5.8336 C.2 1 noname -0.0621 27 H1 17.2932 -12.4743 7.5966 H 1 noname 0.0857 28 H2 19.8041 -12.8992 2.3518 H 1 noname 0.1539 29 H3 17.0820 -14.9961 1.0238 H 1 noname 0.0650 30 H4 17.0820 -11.0891 2.5688 H 1 noname 0.0650 31 H5 21.9130 -11.8671 3.2088 H 1 noname 0.1014 32 H6 17.0340 -14.1171 -1.2130 H 1 noname 0.0631 33 H7 17.0430 -10.1981 0.3449 H 1 noname 0.0631 34 H8 16.0829 -9.8670 -1.4408 H 1 noname 0.1374 35 H9 14.4539 -8.9270 -2.9696 H 1 noname 0.0639 36 H10 18.2708 -10.2179 -4.1866 H 1 noname 0.0639 37 H11 14.1968 -7.7349 -5.0566 H 1 noname 0.0623 38 H12 18.0038 -9.0299 -6.2716 H 1 noname 0.0623 39 H13 15.9677 -7.7868 -6.7135 H 1 noname 0.0622 @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 27 1 8 5 8 1 9 6 9 1 10 6 10 2 11 7 10 1 12 8 11 2 13 8 12 1 14 9 13 1 15 9 28 1 16 10 14 1 17 11 15 1 18 11 29 1 19 12 16 2 20 12 30 1 21 13 14 2 22 13 31 1 23 15 17 2 24 15 32 1 25 16 17 1 26 16 33 1 27 17 18 1 28 18 19 2 29 18 20 1 30 20 21 1 31 20 34 1 32 21 22 2 33 21 23 1 34 22 24 1 35 22 35 1 36 23 25 2 37 23 36 1 38 24 26 2 39 24 37 1 40 25 26 1 41 25 38 1 42 26 39 1 @SUBSTRUCTURE 1 noname 1