@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447101 71 75 1 SMALL USER_CHARGES @ATOM 1 Cl1 43.0868 -25.4292 -1.5929 Cl 1 noname -0.0791 2 C1 41.4547 -25.4541 -1.1478 C.2 1 noname 0.0139 3 C2 41.0937 -25.5491 0.2091 C.2 1 noname 0.0043 4 C3 40.4527 -25.3811 -2.1338 C.2 1 noname 0.0043 5 C4 39.7376 -25.5680 0.5792 C.2 1 noname 0.0279 6 C5 39.0966 -25.4010 -1.7628 C.2 1 noname 0.0279 7 C6 38.7315 -25.4890 -0.4047 C.2 1 noname 0.0321 8 N1 37.4134 -25.5139 -0.0456 N.2 1 noname 0.1383 9 C7 36.6904 -24.3768 0.1824 C.2 1 noname 0.0665 10 C8 36.8234 -26.8209 0.0723 C.3 1 noname 0.0189 11 C9 35.3233 -24.4438 0.5404 C.2 1 noname 0.0150 12 C10 37.2554 -23.0807 0.0784 C.2 1 noname 0.0150 13 C11 34.5823 -23.2747 0.7695 C.2 1 noname -0.0812 14 C12 36.4763 -21.9387 0.3154 C.2 1 noname -0.0812 15 N2 35.1592 -22.0466 0.6475 N.3 1 noname -0.0500 16 C13 34.3862 -20.8596 0.8866 C.3 1 noname 0.0321 17 C14 34.1651 -20.0745 -0.3472 C.2 1 noname -0.0469 18 C15 34.6881 -18.7754 -0.4822 C.2 1 noname -0.0484 19 C16 33.4231 -20.6225 -1.4092 C.2 1 noname -0.0484 20 C17 34.4801 -18.0424 -1.6622 C.2 1 noname -0.0449 21 C18 33.2130 -19.8864 -2.5872 C.2 1 noname -0.0449 22 C19 33.7390 -18.5803 -2.7412 C.2 1 noname -0.0400 23 C20 33.5319 -17.8343 -3.9421 C.2 1 noname -0.0400 24 C21 33.4529 -18.4762 -5.2021 C.2 1 noname -0.0449 25 C22 33.4019 -16.4242 -3.9180 C.2 1 noname -0.0449 26 C23 33.2569 -17.7422 -6.3840 C.2 1 noname -0.0484 27 C24 33.2079 -15.6882 -5.0990 C.2 1 noname -0.0484 28 C25 33.1378 -16.3411 -6.3430 C.2 1 noname -0.0469 29 C26 32.9418 -15.5751 -7.5939 C.3 1 noname 0.0321 30 N3 34.0458 -15.7200 -8.5029 N.3 1 noname -0.0501 31 C27 35.2567 -15.1819 -8.1858 C.2 1 noname -0.0819 32 C28 33.8737 -16.3779 -9.6839 C.2 1 noname -0.0819 33 C29 36.3507 -15.3099 -9.0558 C.2 1 noname 0.0117 34 C30 34.9407 -16.5289 -10.5838 C.2 1 noname 0.0117 35 C31 36.2156 -15.9958 -10.2848 C.2 1 noname 0.0683 36 N4 37.2656 -16.1368 -11.1418 N.2 1 noname 0.1718 37 C32 37.1265 -16.8327 -12.3887 C.3 1 noname 0.0138 38 C33 38.5605 -15.5987 -10.8367 C.3 1 noname 0.0138 39 H1 41.8116 -25.6040 0.9342 H 1 noname 0.0640 40 H2 40.7006 -25.3130 -3.1218 H 1 noname 0.0640 41 H3 39.4825 -25.6369 1.5653 H 1 noname 0.0688 42 H4 38.3745 -25.3480 -2.4827 H 1 noname 0.0688 43 H5 37.5343 -27.6249 -0.1405 H 1 noname 0.0879 44 H6 36.4513 -26.9678 1.0884 H 1 noname 0.0879 45 H7 35.9943 -26.9168 -0.6305 H 1 noname 0.0879 46 H8 34.8523 -25.3427 0.6364 H 1 noname 0.0698 47 H9 38.2363 -22.9557 -0.1704 H 1 noname 0.0698 48 H10 33.5962 -23.3556 1.0235 H 1 noname 0.0757 49 H11 36.9102 -21.0166 0.2335 H 1 noname 0.0757 50 H12 34.9021 -20.2545 1.6367 H 1 noname 0.0489 51 H13 33.4051 -21.1055 1.3017 H 1 noname 0.0489 52 H14 35.2301 -18.3604 0.2777 H 1 noname 0.0626 53 H15 33.0310 -21.5614 -1.3262 H 1 noname 0.0626 54 H16 34.8900 -17.1093 -1.7291 H 1 noname 0.0629 55 H17 32.6590 -20.3134 -3.3312 H 1 noname 0.0629 56 H18 33.5509 -19.4892 -5.2740 H 1 noname 0.0629 57 H19 33.4369 -15.9161 -3.0330 H 1 noname 0.0629 58 H20 33.2078 -18.2321 -7.2780 H 1 noname 0.0626 59 H21 33.1188 -14.6721 -5.0480 H 1 noname 0.0626 60 H22 32.8097 -14.5130 -7.3749 H 1 noname 0.0489 61 H23 32.0097 -15.9220 -8.0489 H 1 noname 0.0489 62 H24 35.3797 -14.6799 -7.3048 H 1 noname 0.0757 63 H25 32.9646 -16.7749 -9.9239 H 1 noname 0.0757 64 H26 37.2426 -14.8988 -8.7818 H 1 noname 0.0698 65 H27 34.7756 -17.0328 -11.4548 H 1 noname 0.0698 66 H28 38.0605 -16.8527 -12.9507 H 1 noname 0.0874 67 H29 36.8234 -17.8657 -12.2057 H 1 noname 0.0874 68 H30 36.3745 -16.3407 -13.0077 H 1 noname 0.0874 69 H31 39.2815 -15.8007 -11.6287 H 1 noname 0.0874 70 H32 38.4935 -14.5157 -10.7136 H 1 noname 0.0874 71 H33 38.9405 -16.0437 -9.9156 H 1 noname 0.0874 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 39 1 6 4 6 2 7 4 40 1 8 5 7 2 9 5 41 1 10 6 7 1 11 6 42 1 12 7 8 1 13 8 9 2 14 8 10 1 15 9 11 1 16 9 12 1 17 10 43 1 18 10 44 1 19 10 45 1 20 11 13 2 21 11 46 1 22 12 14 2 23 12 47 1 24 13 15 1 25 13 48 1 26 14 15 1 27 14 49 1 28 15 16 1 29 16 17 1 30 16 50 1 31 16 51 1 32 17 18 2 33 17 19 1 34 18 20 1 35 18 52 1 36 19 21 2 37 19 53 1 38 20 22 2 39 20 54 1 40 21 22 1 41 21 55 1 42 22 23 1 43 23 24 2 44 23 25 1 45 24 26 1 46 24 56 1 47 25 27 2 48 25 57 1 49 26 28 2 50 26 58 1 51 27 28 1 52 27 59 1 53 28 29 1 54 29 30 1 55 29 60 1 56 29 61 1 57 30 31 1 58 30 32 1 59 31 33 2 60 31 62 1 61 32 34 2 62 32 63 1 63 33 35 1 64 33 64 1 65 34 35 1 66 34 65 1 67 35 36 2 68 36 37 1 69 36 38 1 70 37 66 1 71 37 67 1 72 37 68 1 73 38 69 1 74 38 70 1 75 38 71 1 @SUBSTRUCTURE 1 noname 1