@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443994 63 66 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.2661 -2.9299 0.4435 Cl 1 noname -0.0642 2 C1 1.6850 -2.6498 -0.4423 C.2 1 noname 0.0349 3 C2 1.6749 -1.9198 -1.6513 C.2 1 noname 0.0270 4 C3 2.9029 -3.1588 0.0516 C.2 1 noname -0.0097 5 F1 0.5739 -1.4248 -2.1512 F 1 noname -0.1617 6 C4 2.8769 -1.7048 -2.3482 C.2 1 noname -0.0008 7 C5 4.1078 -2.9607 -0.6552 C.2 1 noname -0.0240 8 C6 4.0858 -2.2177 -1.8502 C.2 1 noname -0.0392 9 N1 5.3088 -3.4137 -0.2122 N.3 1 noname 0.0049 10 C7 5.5757 -4.6506 0.2927 C.2 1 noname 0.0442 11 N2 4.5957 -5.5866 0.3928 N.2 1 noname -0.2405 12 C8 6.8856 -4.9876 0.7018 C.2 1 noname -0.0127 13 C9 4.8156 -6.8305 0.8748 C.2 1 noname 0.0481 14 C10 7.0896 -6.2965 1.2018 C.2 1 noname 0.0543 15 C11 7.9806 -4.1005 0.6298 C.2 1 noname 0.0174 16 N3 6.0596 -7.1715 1.2749 N.2 1 noname -0.2501 17 C12 8.3665 -6.6994 1.6229 C.2 1 noname 0.0349 18 C13 9.2675 -4.5075 1.0319 C.2 1 noname 0.0245 19 C14 9.4524 -5.8114 1.5499 C.2 1 noname 0.0519 20 N4 10.2694 -3.5975 0.9089 N.3 1 noname -0.1259 21 O1 10.6694 -6.2704 1.9450 O.3 1 noname -0.2606 22 C15 11.4604 -3.8004 0.2970 C.2 1 noname 0.0396 23 C16 11.2923 -5.7183 3.1090 C.3 1 noname 0.0898 24 O2 12.2493 -2.8334 0.2330 O.2 1 noname -0.2744 25 N5 11.8023 -4.9884 -0.2439 N.3 1 noname -0.0583 26 C17 12.7173 -6.2502 3.2540 C.3 1 noname 0.0736 27 C18 10.6253 -6.1693 4.4130 C.3 1 noname -0.0003 28 C19 13.0222 -5.2163 -0.9248 C.3 1 noname 0.0052 29 O3 12.9732 -6.1152 4.6451 O.3 1 noname -0.3785 30 C20 11.7912 -6.4172 5.3790 C.3 1 noname 0.0494 31 C21 13.1062 -6.6783 -1.3948 C.3 1 noname -0.0273 32 C22 11.9422 -7.0622 -2.3297 C.3 1 noname -0.0012 33 N6 10.6411 -7.1292 -1.6267 N.3 1 noname -0.3092 34 C23 9.5411 -7.1491 -2.6076 C.3 1 noname -0.0136 35 C24 10.5531 -8.3301 -0.7737 C.3 1 noname -0.0136 36 H1 2.9178 -3.6757 0.9326 H 1 noname 0.0656 37 H2 2.8768 -1.1737 -3.2202 H 1 noname 0.0654 38 H3 4.9518 -2.0527 -2.3651 H 1 noname 0.0640 39 H4 6.0607 -2.8097 -0.3111 H 1 noname 0.1357 40 H5 4.0506 -7.5024 0.9338 H 1 noname 0.1062 41 H6 7.8505 -3.1545 0.2669 H 1 noname 0.0648 42 H7 8.5104 -7.6444 1.9819 H 1 noname 0.0673 43 H8 10.0934 -2.6984 1.2269 H 1 noname 0.1385 44 H9 11.3303 -4.6283 3.0750 H 1 noname 0.0633 45 H10 11.1753 -5.7243 -0.1698 H 1 noname 0.1323 46 H11 13.4212 -5.6662 2.6611 H 1 noname 0.0593 47 H12 12.7592 -7.3022 2.9681 H 1 noname 0.0593 48 H13 9.9583 -5.3932 4.7920 H 1 noname 0.0317 49 H14 10.0723 -7.0962 4.2581 H 1 noname 0.0317 50 H15 13.8602 -5.0133 -0.2558 H 1 noname 0.0433 51 H16 13.0882 -4.5563 -1.7918 H 1 noname 0.0433 52 H17 11.8042 -7.4631 5.6861 H 1 noname 0.0567 53 H18 11.7172 -5.7722 6.2561 H 1 noname 0.0567 54 H19 13.1272 -7.3372 -0.5277 H 1 noname 0.0293 55 H20 14.0401 -6.8052 -1.9417 H 1 noname 0.0293 56 H21 12.1621 -8.0261 -2.7917 H 1 noname 0.0430 57 H22 11.8911 -6.3102 -3.1186 H 1 noname 0.0430 58 H23 9.6211 -8.0261 -3.2526 H 1 noname 0.0394 59 H24 9.5780 -6.2481 -3.2206 H 1 noname 0.0394 60 H25 8.5831 -7.1731 -2.0856 H 1 noname 0.0394 61 H26 11.2651 -8.2600 0.0483 H 1 noname 0.0394 62 H27 10.7621 -9.2290 -1.3556 H 1 noname 0.0394 63 H28 9.5521 -8.4110 -0.3486 H 1 noname 0.0394 @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 36 1 8 6 8 2 9 6 37 1 10 7 9 1 11 7 8 1 12 8 38 1 13 9 10 1 14 9 39 1 15 10 11 2 16 10 12 1 17 11 13 1 18 12 14 1 19 12 15 2 20 13 16 2 21 13 40 1 22 14 17 2 23 14 16 1 24 15 18 1 25 15 41 1 26 17 19 1 27 17 42 1 28 18 20 1 29 18 19 2 30 19 21 1 31 20 22 1 32 20 43 1 33 21 23 1 34 22 24 2 35 22 25 1 36 23 26 1 37 23 27 1 38 23 44 1 39 25 28 1 40 25 45 1 41 26 29 1 42 26 46 1 43 26 47 1 44 27 30 1 45 27 48 1 46 27 49 1 47 28 31 1 48 28 50 1 49 28 51 1 50 29 30 1 51 30 52 1 52 30 53 1 53 31 32 1 54 31 54 1 55 31 55 1 56 32 33 1 57 32 56 1 58 32 57 1 59 33 34 1 60 33 35 1 61 34 58 1 62 34 59 1 63 34 60 1 64 35 61 1 65 35 62 1 66 35 63 1 @SUBSTRUCTURE 1 noname 1