@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446448 58 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 15.7303 -13.8759 4.6396 Cl 1 noname -0.0791 2 C1 16.6032 -14.2819 3.2427 C.2 1 noname -0.0026 3 C2 16.0462 -14.1298 1.9528 C.2 1 noname 0.0184 4 C3 17.9101 -14.7868 3.3928 C.2 1 noname 0.0074 5 N1 14.7962 -13.6088 1.8069 N.3 1 noname 0.0111 6 C4 16.8291 -14.4648 0.8309 C.2 1 noname -0.0373 7 C5 18.6920 -15.1357 2.2699 C.2 1 noname -0.0384 8 C6 13.8172 -14.0787 0.9919 C.2 1 noname 0.0360 9 C7 18.1320 -14.9657 0.9859 C.2 1 noname -0.0212 10 C8 20.0080 -15.6417 2.3909 C.2 1 noname 0.0945 11 N2 13.9791 -15.1866 0.2140 N.2 1 noname -0.2592 12 C9 12.5862 -13.3907 0.9640 C.2 1 noname 0.0073 13 O1 20.8099 -15.9686 1.3530 O.3 1 noname -0.3335 14 C10 20.7339 -15.9066 3.5520 C.2 1 noname 0.0568 15 C11 13.0151 -15.6806 -0.6058 C.2 1 noname 0.0119 16 C12 11.5632 -13.8636 0.1161 C.2 1 noname 0.0351 17 C13 21.9728 -16.4116 1.8810 C.2 1 noname 0.0834 18 N3 21.9408 -16.3805 3.2220 N.2 1 noname -0.1938 19 C14 11.7912 -15.0026 -0.6488 C.2 1 noname -0.0219 20 N4 10.2972 -13.4186 -0.1158 N.3 1 noname -0.1545 21 C15 10.6442 -15.2535 -1.3737 C.2 1 noname -0.0003 22 C16 9.7391 -14.2405 -1.0557 C.2 1 noname -0.0025 23 C17 9.6862 -12.3666 0.5252 C.2 1 noname 0.1303 24 C18 8.5042 -14.1295 -1.7327 C.2 1 noname 0.0194 25 O2 10.3251 -11.6196 1.2992 O.2 1 noname -0.2247 26 O3 8.3462 -12.1545 0.3842 O.3 1 noname -0.1780 27 C19 7.6501 -15.1544 -2.1196 C.2 1 noname 0.0334 28 C20 7.9041 -12.9835 -2.2356 C.2 1 noname -0.0565 29 C21 7.6291 -11.0405 0.9302 C.3 1 noname 0.0713 30 N5 6.6031 -14.6294 -2.7785 N.2 1 noname -0.2926 31 N6 6.7611 -13.3444 -2.8415 N.3 1 noname -0.0169 32 C22 7.6581 -11.0335 2.4702 C.3 1 noname -0.0356 33 C23 8.1521 -9.7035 0.3733 C.3 1 noname -0.0356 34 C24 6.1711 -11.2215 0.4753 C.3 1 noname -0.0356 35 C25 5.8441 -12.4664 -3.4714 C.3 1 noname -0.0366 36 H1 18.2940 -14.8978 4.3338 H 1 noname 0.0646 37 H2 14.5712 -12.8538 2.3729 H 1 noname 0.1357 38 H3 16.4531 -14.3407 -0.1099 H 1 noname 0.0640 39 H4 18.6700 -15.2046 0.1510 H 1 noname 0.0630 40 H5 12.4532 -12.5657 1.5460 H 1 noname 0.0676 41 H6 20.4039 -15.7655 4.5070 H 1 noname 0.0868 42 H7 13.1841 -16.5135 -1.1697 H 1 noname 0.0847 43 H8 22.7707 -16.7295 1.3301 H 1 noname 0.1124 44 H9 10.5091 -16.0084 -2.0476 H 1 noname 0.0650 45 H10 7.7861 -16.1473 -1.9295 H 1 noname 0.0863 46 H11 8.2681 -12.0324 -2.1635 H 1 noname 0.0816 47 H12 6.9791 -10.2695 2.8483 H 1 noname 0.0259 48 H13 7.3480 -12.0074 2.8483 H 1 noname 0.0259 49 H14 8.6620 -10.8155 2.8313 H 1 noname 0.0259 50 H15 7.5160 -8.8875 0.7144 H 1 noname 0.0259 51 H16 9.1700 -9.5215 0.7173 H 1 noname 0.0259 52 H17 8.1450 -9.7304 -0.7165 H 1 noname 0.0259 53 H18 5.5541 -10.4085 0.8583 H 1 noname 0.0259 54 H19 6.1201 -11.2254 -0.6135 H 1 noname 0.0259 55 H20 5.7841 -12.1704 0.8494 H 1 noname 0.0259 56 H21 4.8711 -12.5543 -2.9884 H 1 noname 0.0453 57 H22 5.7471 -12.7404 -4.5223 H 1 noname 0.0453 58 H23 6.1821 -11.4304 -3.4034 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 36 1 8 5 8 1 9 5 37 1 10 6 9 2 11 6 38 1 12 7 10 1 13 7 9 1 14 8 11 2 15 8 12 1 16 9 39 1 17 10 13 1 18 10 14 2 19 11 15 1 20 12 16 2 21 12 40 1 22 13 17 1 23 14 18 1 24 14 41 1 25 15 19 2 26 15 42 1 27 16 20 1 28 16 19 1 29 17 18 2 30 17 43 1 31 19 21 1 32 20 22 1 33 20 23 1 34 21 22 2 35 21 44 1 36 22 24 1 37 23 25 2 38 23 26 1 39 24 27 1 40 24 28 2 41 26 29 1 42 27 30 2 43 27 45 1 44 28 31 1 45 28 46 1 46 29 32 1 47 29 33 1 48 29 34 1 49 30 31 1 50 31 35 1 51 32 47 1 52 32 48 1 53 32 49 1 54 33 50 1 55 33 51 1 56 33 52 1 57 34 53 1 58 34 54 1 59 34 55 1 60 35 56 1 61 35 57 1 62 35 58 1 @SUBSTRUCTURE 1 noname 1