@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446602 86 91 1 SMALL USER_CHARGES @ATOM 1 Cl1 41.6994 -18.6033 1.6733 Cl 1 noname -0.0680 2 C1 40.0262 -18.3382 1.7224 C.2 1 noname 0.0293 3 C2 39.2201 -18.5492 0.5823 C.2 1 noname 0.0265 4 C3 39.4461 -17.9031 2.9305 C.2 1 noname 0.0192 5 O1 39.8131 -18.9642 -0.5816 O.3 1 noname -0.2703 6 C4 37.8310 -18.3261 0.6814 C.2 1 noname 0.0216 7 C5 38.0570 -17.6771 3.0215 C.2 1 noname 0.0289 8 C6 39.0890 -19.1521 -1.8016 C.3 1 noname 0.0424 9 C7 37.2479 -17.8951 1.8875 C.2 1 noname 0.0229 10 O2 37.4339 -17.2590 4.1636 O.3 1 noname -0.2702 11 N1 35.8978 -17.7110 1.9536 N.3 1 noname -0.0859 12 C8 38.1309 -17.0260 5.3897 C.3 1 noname 0.0424 13 C9 35.3517 -16.4949 1.6186 C.2 1 noname 0.0982 14 C10 35.0757 -18.7450 2.3526 C.2 1 noname 0.0486 15 O3 36.0457 -15.5178 1.2566 O.2 1 noname -0.2611 16 N2 34.0126 -16.3178 1.6706 N.3 1 noname 0.0973 17 O4 35.6127 -19.9500 2.6897 O.3 1 noname -0.2624 18 C11 33.6796 -18.5890 2.4097 C.2 1 noname 0.0910 19 C12 33.1745 -17.3128 2.0477 C.2 1 noname 0.0881 20 C13 32.8585 -19.6730 2.7988 C.2 1 noname 0.0598 21 O5 31.9534 -17.0408 2.0587 O.2 1 noname -0.2815 22 N3 31.5464 -19.6089 2.8028 N.2 1 noname -0.2315 23 C14 30.7113 -20.5809 3.1238 C.2 1 noname 0.0057 24 C15 30.8883 -21.4109 4.2520 C.2 1 noname 0.0409 25 C16 29.5912 -20.7809 2.2959 C.2 1 noname -0.0130 26 C17 29.9722 -22.4409 4.5310 C.2 1 noname 0.0669 27 C18 28.6851 -21.8199 2.5629 C.2 1 noname 0.0039 28 F1 30.1521 -23.1869 5.5861 F 1 noname -0.1530 29 C19 28.8771 -22.6668 3.6710 C.2 1 noname 0.0544 30 O6 27.9860 -23.6718 3.9201 O.3 1 noname -0.1899 31 C20 28.1119 -24.8588 3.2521 C.2 1 noname 0.0164 32 C21 27.2248 -25.1978 2.2061 C.2 1 noname 0.0038 33 C22 29.1170 -25.7678 3.6352 C.2 1 noname -0.0059 34 C23 27.3988 -26.4428 1.5501 C.2 1 noname 0.0407 35 C24 26.1847 -24.3437 1.7881 C.2 1 noname 0.0234 36 C25 29.2369 -26.9908 2.9602 C.2 1 noname -0.0051 37 N4 28.3868 -27.2838 1.9472 N.2 1 noname -0.2634 38 C26 26.5537 -26.8087 0.4901 C.2 1 noname 0.0346 39 C27 25.3337 -24.7067 0.7221 C.2 1 noname 0.0426 40 C28 25.5236 -25.9436 0.0752 C.2 1 noname 0.0550 41 O7 24.3066 -23.9186 0.2822 O.3 1 noname -0.2657 42 O8 24.6985 -26.2646 -0.9587 O.3 1 noname -0.2611 43 C29 23.9965 -22.6525 0.8702 C.3 1 noname 0.0424 44 C30 24.0945 -27.5596 -1.0287 C.3 1 noname 0.0547 45 C31 23.0333 -27.5656 -2.1387 C.3 1 noname -0.0162 46 C32 22.0982 -26.3495 -2.0286 C.3 1 noname 0.0004 47 N5 21.5611 -26.2105 -0.6615 N.3 1 noname -0.3031 48 C33 20.5850 -27.2545 -0.3224 C.3 1 noname -0.0017 49 C34 20.8170 -24.9574 -0.4955 C.3 1 noname -0.0017 50 C35 19.8199 -26.6894 0.8786 C.3 1 noname -0.0392 51 C36 20.0029 -25.1703 0.7826 C.3 1 noname -0.0392 52 H1 40.0351 -17.7501 3.7496 H 1 noname 0.0667 53 H2 37.2330 -18.4811 -0.1295 H 1 noname 0.0668 54 H3 39.7860 -19.4541 -2.5816 H 1 noname 0.0535 55 H4 38.3370 -19.9331 -1.6775 H 1 noname 0.0535 56 H5 38.6060 -18.2200 -2.1016 H 1 noname 0.0535 57 H6 37.4158 -16.6919 6.1418 H 1 noname 0.0535 58 H7 38.6039 -17.9460 5.7358 H 1 noname 0.0535 59 H8 38.8879 -16.2519 5.2538 H 1 noname 0.0535 60 H9 33.6416 -15.4557 1.4297 H 1 noname 0.1418 61 H10 36.5907 -19.9950 2.6477 H 1 noname 0.2193 62 H11 33.3045 -20.5570 3.0578 H 1 noname 0.0849 63 H12 31.6842 -21.2619 4.8740 H 1 noname 0.0677 64 H13 29.4411 -20.1788 1.4859 H 1 noname 0.0646 65 H14 27.8850 -21.9598 1.9460 H 1 noname 0.0652 66 H15 29.7530 -25.5427 4.3993 H 1 noname 0.0666 67 H16 26.0447 -23.4496 2.2602 H 1 noname 0.0659 68 H17 29.9619 -27.6567 3.2283 H 1 noname 0.0840 69 H18 26.6926 -27.7007 0.0161 H 1 noname 0.0674 70 H19 24.8375 -21.9674 0.7593 H 1 noname 0.0535 71 H20 23.7584 -22.7744 1.9283 H 1 noname 0.0535 72 H21 23.1294 -22.2314 0.3622 H 1 noname 0.0535 73 H22 23.6084 -27.7926 -0.0786 H 1 noname 0.0572 74 H23 24.8444 -28.3216 -1.2456 H 1 noname 0.0572 75 H24 22.4493 -28.4836 -2.0666 H 1 noname 0.0303 76 H25 23.5303 -27.5415 -3.1087 H 1 noname 0.0303 77 H26 21.2871 -26.4495 -2.7517 H 1 noname 0.0431 78 H27 22.6722 -25.4544 -2.2736 H 1 noname 0.0431 79 H28 21.0840 -28.1885 -0.0604 H 1 noname 0.0430 80 H29 19.8919 -27.4204 -1.1494 H 1 noname 0.0430 81 H30 21.4970 -24.1103 -0.3904 H 1 noname 0.0430 82 H31 20.1410 -24.7943 -1.3374 H 1 noname 0.0430 83 H32 18.7659 -26.9624 0.8256 H 1 noname 0.0280 84 H33 20.2569 -27.0574 1.8077 H 1 noname 0.0280 85 H34 20.5649 -24.8083 1.6446 H 1 noname 0.0280 86 H35 19.0408 -24.6593 0.7186 H 1 noname 0.0280 @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 52 1 8 5 8 1 9 6 9 2 10 6 53 1 11 7 10 1 12 7 9 1 13 8 54 1 14 8 55 1 15 8 56 1 16 9 11 1 17 10 12 1 18 11 13 1 19 11 14 1 20 12 57 1 21 12 58 1 22 12 59 1 23 13 15 2 24 13 16 1 25 14 17 1 26 14 18 2 27 16 19 1 28 16 60 1 29 17 61 1 30 18 20 1 31 18 19 1 32 19 21 2 33 20 22 2 34 20 62 1 35 22 23 1 36 23 24 2 37 23 25 1 38 24 26 1 39 24 63 1 40 25 27 2 41 25 64 1 42 26 28 1 43 26 29 2 44 27 29 1 45 27 65 1 46 29 30 1 47 30 31 1 48 31 32 1 49 31 33 2 50 32 34 1 51 32 35 2 52 33 36 1 53 33 66 1 54 34 37 1 55 34 38 2 56 35 39 1 57 35 67 1 58 36 37 2 59 36 68 1 60 38 40 1 61 38 69 1 62 39 41 1 63 39 40 2 64 40 42 1 65 41 43 1 66 42 44 1 67 43 70 1 68 43 71 1 69 43 72 1 70 44 45 1 71 44 73 1 72 44 74 1 73 45 46 1 74 45 75 1 75 45 76 1 76 46 47 1 77 46 77 1 78 46 78 1 79 47 48 1 80 47 49 1 81 48 50 1 82 48 79 1 83 48 80 1 84 49 51 1 85 49 81 1 86 49 82 1 87 50 51 1 88 50 83 1 89 50 84 1 90 51 85 1 91 51 86 1 @SUBSTRUCTURE 1 noname 1