@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447165 51 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 20.2748 -20.0957 5.5739 Cl 1 noname -0.0845 2 C1 21.0607 -20.4706 4.1239 C.2 1 noname -0.0122 3 C2 20.5217 -21.4396 3.2580 C.2 1 noname -0.0242 4 C3 22.2547 -19.8146 3.7760 C.2 1 noname -0.0242 5 C4 21.1767 -21.7506 2.0540 C.2 1 noname -0.0405 6 C5 22.9057 -20.1285 2.5710 C.2 1 noname -0.0405 7 C6 22.3796 -21.1055 1.6970 C.2 1 noname -0.0414 8 C7 23.0536 -21.4504 0.4190 C.3 1 noname 0.0580 9 N1 23.3286 -20.2174 -0.3479 N.3 1 noname -0.3021 10 C8 24.2866 -22.2524 0.6421 C.2 1 noname -0.0331 11 C9 23.6405 -20.4913 -1.7618 C.3 1 noname 0.0215 12 C10 24.2885 -23.6324 0.3621 C.2 1 noname -0.0411 13 C11 25.4786 -21.6613 1.1071 C.2 1 noname -0.0411 14 C12 23.9085 -19.2242 -2.4608 C.2 1 noname -0.0488 15 C13 25.4485 -24.4033 0.5472 C.2 1 noname -0.0279 16 C14 26.6376 -22.4323 1.2932 C.2 1 noname -0.0279 17 C15 25.0065 -18.4282 -2.0728 C.2 1 noname -0.0532 18 C16 23.0854 -18.7922 -3.5198 C.2 1 noname -0.0532 19 C17 26.6506 -23.8173 1.0083 C.2 1 noname -0.0272 20 C18 25.2764 -17.2171 -2.7327 C.2 1 noname -0.0595 21 C19 23.3544 -17.5801 -4.1807 C.2 1 noname -0.0595 22 C20 27.8435 -24.5673 1.2043 C.2 1 noname 0.0389 23 C21 24.4494 -16.7930 -3.7867 C.2 1 noname -0.0613 24 N2 28.7955 -24.1012 2.0634 N.2 1 noname -0.2216 25 C22 28.1435 -25.7832 0.5583 C.2 1 noname 0.0718 26 C23 29.9675 -24.7421 2.3205 C.2 1 noname 0.0350 27 N3 27.5044 -26.5282 -0.3495 N.3 1 noname -0.0205 28 C24 29.3435 -26.4262 0.8294 C.2 1 noname 0.0883 29 N4 30.2424 -25.9151 1.6995 N.2 1 noname -0.1914 30 C25 28.2764 -27.5952 -0.6145 C.2 1 noname -0.0353 31 N5 29.4154 -27.5502 0.1024 N.2 1 noname -0.1940 32 H1 19.6536 -21.9226 3.4960 H 1 noname 0.0638 33 H2 22.6567 -19.1065 4.3930 H 1 noname 0.0638 34 H3 20.7736 -22.4565 1.4370 H 1 noname 0.0626 35 H4 23.7647 -19.6355 2.3280 H 1 noname 0.0626 36 H5 22.3565 -22.0454 -0.1778 H 1 noname 0.0567 37 H6 22.4665 -19.6683 -0.3428 H 1 noname 0.1234 38 H7 24.5235 -21.1283 -1.8368 H 1 noname 0.0479 39 H8 22.7965 -21.0133 -2.2188 H 1 noname 0.0479 40 H9 23.4375 -24.0843 0.0272 H 1 noname 0.0626 41 H10 25.5105 -20.6602 1.3022 H 1 noname 0.0626 42 H11 25.3945 -25.4023 0.3562 H 1 noname 0.0629 43 H12 27.4826 -21.9662 1.6282 H 1 noname 0.0629 44 H13 25.6095 -18.7311 -1.3067 H 1 noname 0.0626 45 H14 22.2884 -19.3572 -3.8127 H 1 noname 0.0626 46 H15 26.0724 -16.6470 -2.4467 H 1 noname 0.0622 47 H16 22.7534 -17.2721 -4.9457 H 1 noname 0.0622 48 H17 24.6454 -15.9139 -4.2667 H 1 noname 0.0622 49 H18 30.6365 -24.3421 2.9775 H 1 noname 0.1062 50 H19 26.6433 -26.3352 -0.7495 H 1 noname 0.1538 51 H20 28.0354 -28.3372 -1.2724 H 1 noname 0.1014 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 32 1 6 4 6 2 7 4 33 1 8 5 7 2 9 5 34 1 10 6 7 1 11 6 35 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 36 1 16 9 11 1 17 9 37 1 18 10 12 2 19 10 13 1 20 11 14 1 21 11 38 1 22 11 39 1 23 12 15 1 24 12 40 1 25 13 16 2 26 13 41 1 27 14 17 2 28 14 18 1 29 15 19 2 30 15 42 1 31 16 19 1 32 16 43 1 33 17 20 1 34 17 44 1 35 18 21 2 36 18 45 1 37 19 22 1 38 20 23 2 39 20 46 1 40 21 23 1 41 21 47 1 42 22 24 2 43 22 25 1 44 23 48 1 45 24 26 1 46 25 27 1 47 25 28 2 48 26 29 2 49 26 49 1 50 27 30 1 51 27 50 1 52 28 31 1 53 28 29 1 54 30 31 2 55 30 51 1 @SUBSTRUCTURE 1 noname 1