@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3458 52 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.1430 2.9709 1.2596 Cl 1 noname -0.0776 2 C1 4.4319 2.9110 -0.4143 C.2 1 noname 0.0091 3 C2 3.5438 2.2950 -1.3393 C.2 1 noname 0.0251 4 C3 5.6229 3.5061 -0.8723 C.2 1 noname -0.0220 5 C4 3.8808 2.2920 -2.7213 C.2 1 noname 0.0091 6 C5 2.3427 1.6881 -0.8902 C.2 1 noname -0.0074 7 C6 5.9449 3.4972 -2.2363 C.2 1 noname -0.0426 8 Cl2 2.8997 1.5911 -3.9213 Cl 1 noname -0.0776 9 C7 5.0778 2.8931 -3.1563 C.2 1 noname -0.0220 10 C8 2.2657 0.3040 -0.6121 C.2 1 noname 0.0526 11 C9 1.1806 2.4691 -0.7152 C.2 1 noname -0.0047 12 N1 1.0986 -0.2398 -0.1901 N.2 1 noname -0.2208 13 N2 3.3207 -0.5139 -0.7511 N.3 1 noname -0.1126 14 C10 -0.0144 1.8732 -0.2761 C.2 1 noname -0.0225 15 C11 -0.0314 0.4862 -0.0140 C.2 1 noname 0.0525 16 C12 -1.2134 2.5772 -0.0810 C.2 1 noname 0.0249 17 N3 -1.1675 -0.1147 0.4080 N.2 1 noname -0.1939 18 N4 -2.3196 1.9192 0.3429 N.2 1 noname -0.2269 19 C13 -2.3116 0.5873 0.5880 C.2 1 noname 0.0980 20 N5 -3.4447 -0.0076 1.0041 N.3 1 noname -0.0678 21 C14 -3.5268 -1.3977 1.2861 C.3 1 noname 0.0092 22 C15 -4.9559 -1.8076 1.7032 C.3 1 noname -0.0096 23 C16 -5.9310 -1.5425 0.5322 C.3 1 noname 0.0040 24 C17 -4.9489 -3.3126 2.0332 C.3 1 noname -0.0574 25 C18 -5.3769 -1.0265 2.9643 C.3 1 noname -0.0574 26 N6 -7.3111 -1.9605 0.8763 N.3 1 noname -0.3087 27 C19 -8.1811 -0.7944 1.1213 C.3 1 noname -0.0136 28 C20 -7.8982 -2.7935 -0.1886 C.3 1 noname -0.0136 29 H1 6.2679 3.9511 -0.2162 H 1 noname 0.0638 30 H2 6.8109 3.9303 -2.5592 H 1 noname 0.0623 31 H3 5.3287 2.8982 -4.1462 H 1 noname 0.0638 32 H4 1.2066 3.4732 -0.9081 H 1 noname 0.0638 33 H5 3.2267 -1.4579 -0.5500 H 1 noname 0.1258 34 H6 4.1727 -0.1628 -1.0510 H 1 noname 0.1258 35 H7 -1.2605 3.5813 -0.2550 H 1 noname 0.0848 36 H8 -4.2378 0.5383 1.1152 H 1 noname 0.1312 37 H9 -2.8338 -1.6406 2.0952 H 1 noname 0.0439 38 H10 -3.2398 -1.9646 0.3981 H 1 noname 0.0439 39 H11 -5.9060 -0.4824 0.2712 H 1 noname 0.0436 40 H12 -5.5690 -2.1015 -0.3337 H 1 noname 0.0436 41 H13 -5.9430 -3.6306 2.3493 H 1 noname 0.0237 42 H14 -4.6569 -3.8846 1.1513 H 1 noname 0.0237 43 H15 -4.2410 -3.5126 2.8383 H 1 noname 0.0237 44 H16 -6.3381 -1.3925 3.3244 H 1 noname 0.0237 45 H17 -4.6310 -1.1625 3.7484 H 1 noname 0.0237 46 H18 -5.4630 0.0355 2.7354 H 1 noname 0.0237 47 H19 -9.1692 -1.1334 1.4374 H 1 noname 0.0394 48 H20 -7.7602 -0.1713 1.9094 H 1 noname 0.0394 49 H21 -8.2812 -0.1984 0.2123 H 1 noname 0.0394 50 H22 -8.9052 -3.1015 0.0943 H 1 noname 0.0394 51 H23 -7.9422 -2.2364 -1.1256 H 1 noname 0.0394 52 H24 -7.2882 -3.6875 -0.3306 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 29 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 30 1 14 9 31 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 32 1 19 12 15 1 20 13 33 1 21 13 34 1 22 14 16 2 23 14 15 1 24 15 17 2 25 16 18 1 26 16 35 1 27 17 19 1 28 18 19 2 29 19 20 1 30 20 21 1 31 20 36 1 32 21 22 1 33 21 37 1 34 21 38 1 35 22 23 1 36 22 24 1 37 22 25 1 38 23 26 1 39 23 39 1 40 23 40 1 41 24 41 1 42 24 42 1 43 24 43 1 44 25 44 1 45 25 45 1 46 25 46 1 47 26 27 1 48 26 28 1 49 27 47 1 50 27 48 1 51 27 49 1 52 28 50 1 53 28 51 1 54 28 52 1 @SUBSTRUCTURE 1 noname 1