@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446432 77 81 1 SMALL USER_CHARGES @ATOM 1 Cl1 11.9423 -16.6929 -1.1543 Cl 1 noname -0.0784 2 C1 12.8442 -15.6728 -0.1442 C.2 1 noname 0.0019 3 C2 12.3982 -14.4128 0.3517 C.2 1 noname 0.0183 4 C3 14.1782 -16.0778 0.0747 C.2 1 noname 0.0146 5 N1 11.1622 -13.8248 0.2888 N.3 1 noname 0.0119 6 C4 13.3501 -13.5808 0.9718 C.2 1 noname -0.0329 7 C5 15.1161 -15.2688 0.7567 C.2 1 noname -0.0251 8 C6 9.9101 -14.3307 0.1389 C.2 1 noname 0.0360 9 C7 14.6761 -13.9917 1.1668 C.2 1 noname -0.0141 10 C8 16.4680 -15.7037 0.9178 C.2 1 noname 0.0110 11 N2 9.6061 -15.6547 0.2269 N.2 1 noname -0.2591 12 C9 8.8591 -13.4067 -0.0390 C.2 1 noname 0.0074 13 O1 16.8440 -16.6567 0.1899 O.2 1 noname -0.2953 14 N3 17.4280 -15.1757 1.7558 N.3 1 noname -0.0681 15 C10 8.3490 -16.1576 0.1139 C.2 1 noname 0.0119 16 C11 7.5371 -13.8786 -0.1760 C.2 1 noname 0.0351 17 C12 18.8239 -15.3516 1.4779 C.3 1 noname 0.0076 18 C13 17.1469 -14.4597 2.9649 C.3 1 noname 0.0076 19 C14 7.3070 -15.2505 -0.0959 C.2 1 noname -0.0219 20 N4 6.3500 -13.2396 -0.3769 N.3 1 noname -0.1545 21 C15 19.5548 -16.0446 2.6359 C.3 1 noname -0.0241 22 C16 17.8479 -15.1117 4.1689 C.3 1 noname -0.0241 23 C17 5.9530 -15.4535 -0.2599 C.2 1 noname -0.0003 24 C18 5.3760 -14.1985 -0.4578 C.2 1 noname -0.0025 25 C19 6.1830 -11.8736 -0.4398 C.2 1 noname 0.1303 26 C20 19.3658 -15.2556 3.9449 C.3 1 noname 0.0115 27 C21 3.9950 -14.0795 -0.7358 C.2 1 noname 0.0194 28 O2 5.0460 -11.3605 -0.5308 O.2 1 noname -0.2247 29 O3 7.2530 -11.0305 -0.3598 O.3 1 noname -0.1780 30 N5 20.0447 -15.9465 5.0749 N.3 1 noname -0.3062 31 C22 2.9600 -14.8115 -0.1698 C.2 1 noname 0.0334 32 C23 3.3609 -13.2735 -1.6748 C.2 1 noname -0.0565 33 C24 7.1949 -9.6215 -0.6287 C.3 1 noname 0.0713 34 C25 21.5157 -15.8805 4.9300 C.3 1 noname -0.0133 35 C26 19.6867 -15.3575 6.3820 C.3 1 noname -0.0133 36 N6 1.7969 -14.4404 -0.7267 N.2 1 noname -0.2926 37 N7 2.0429 -13.5274 -1.6137 N.3 1 noname -0.0169 38 C27 6.7529 -9.3475 -2.0797 C.3 1 noname -0.0356 39 C28 6.2929 -8.8655 0.3662 C.3 1 noname -0.0356 40 C29 8.6319 -9.1085 -0.4577 C.3 1 noname -0.0356 41 C30 1.0379 -12.9113 -2.4007 C.3 1 noname -0.0366 42 H1 14.4851 -16.9848 -0.2872 H 1 noname 0.0646 43 H2 11.1751 -12.8648 0.4298 H 1 noname 0.1357 44 H3 13.0741 -12.6538 1.3038 H 1 noname 0.0640 45 H4 15.3260 -13.3267 1.5839 H 1 noname 0.0631 46 H5 9.0701 -12.4107 -0.0829 H 1 noname 0.0676 47 H6 8.1800 -17.1635 0.1780 H 1 noname 0.0847 48 H7 19.2698 -14.3666 1.3339 H 1 noname 0.0436 49 H8 19.0028 -15.9276 0.5689 H 1 noname 0.0436 50 H9 17.4959 -13.4307 2.8639 H 1 noname 0.0436 51 H10 16.0889 -14.4547 3.2149 H 1 noname 0.0436 52 H11 19.1668 -17.0575 2.7589 H 1 noname 0.0296 53 H12 20.6108 -16.0986 2.3789 H 1 noname 0.0296 54 H13 17.4158 -16.0976 4.3439 H 1 noname 0.0296 55 H14 17.6588 -14.4836 5.0379 H 1 noname 0.0296 56 H15 5.4769 -16.3565 -0.2728 H 1 noname 0.0650 57 H16 19.7907 -14.2565 3.8229 H 1 noname 0.0467 58 H17 3.0639 -15.5204 0.5592 H 1 noname 0.0863 59 H18 3.8149 -12.6134 -2.3077 H 1 noname 0.0816 60 H19 21.9986 -16.3204 5.8030 H 1 noname 0.0394 61 H20 21.8386 -16.4444 4.0570 H 1 noname 0.0394 62 H21 21.8426 -14.8435 4.8300 H 1 noname 0.0394 63 H22 20.3116 -15.7754 7.1720 H 1 noname 0.0394 64 H23 19.8166 -14.2745 6.3600 H 1 noname 0.0394 65 H24 18.6506 -15.5944 6.6220 H 1 noname 0.0394 66 H25 6.8208 -8.2795 -2.2916 H 1 noname 0.0259 67 H26 7.4028 -9.8915 -2.7666 H 1 noname 0.0259 68 H27 5.7238 -9.6714 -2.2306 H 1 noname 0.0259 69 H28 6.4458 -7.7905 0.2622 H 1 noname 0.0259 70 H29 5.2429 -9.0814 0.1762 H 1 noname 0.0259 71 H30 6.5398 -9.1624 1.3852 H 1 noname 0.0259 72 H31 8.6778 -8.0405 -0.6727 H 1 noname 0.0259 73 H32 8.9648 -9.2804 0.5662 H 1 noname 0.0259 74 H33 9.2948 -9.6394 -1.1407 H 1 noname 0.0259 75 H34 0.3278 -12.4093 -1.7436 H 1 noname 0.0453 76 H35 0.5138 -13.6753 -2.9767 H 1 noname 0.0453 77 H36 1.4668 -12.1803 -3.0886 H 1 noname 0.0453 @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 42 1 8 5 8 1 9 5 43 1 10 6 9 2 11 6 44 1 12 7 10 1 13 7 9 1 14 8 11 2 15 8 12 1 16 9 45 1 17 10 13 2 18 10 14 1 19 11 15 1 20 12 16 2 21 12 46 1 22 14 17 1 23 14 18 1 24 15 19 2 25 15 47 1 26 16 20 1 27 16 19 1 28 17 21 1 29 17 48 1 30 17 49 1 31 18 22 1 32 18 50 1 33 18 51 1 34 19 23 1 35 20 24 1 36 20 25 1 37 21 26 1 38 21 52 1 39 21 53 1 40 22 26 1 41 22 54 1 42 22 55 1 43 23 24 2 44 23 56 1 45 24 27 1 46 25 28 2 47 25 29 1 48 26 30 1 49 26 57 1 50 27 31 1 51 27 32 2 52 29 33 1 53 30 34 1 54 30 35 1 55 31 36 2 56 31 58 1 57 32 37 1 58 32 59 1 59 33 38 1 60 33 39 1 61 33 40 1 62 34 60 1 63 34 61 1 64 34 62 1 65 35 63 1 66 35 64 1 67 35 65 1 68 36 37 1 69 37 41 1 70 38 66 1 71 38 67 1 72 38 68 1 73 39 69 1 74 39 70 1 75 39 71 1 76 40 72 1 77 40 73 1 78 40 74 1 79 41 75 1 80 41 76 1 81 41 77 1 @SUBSTRUCTURE 1 noname 1