@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4103 39 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 12.1227 -0.7991 1.5098 Cl 1 noname -0.0809 2 C1 11.5537 -1.0260 -0.0740 C.2 1 noname -0.0043 3 C2 10.4797 -1.8979 -0.4169 C.2 1 noname 0.0168 4 C3 12.2106 -0.2780 -1.0699 C.2 1 noname -0.0245 5 C4 10.0637 -1.9469 -1.7768 C.2 1 noname -0.0043 6 C5 9.7747 -2.7169 0.6180 C.3 1 noname -0.0038 7 C6 11.8076 -0.3650 -2.4078 C.2 1 noname -0.0508 8 Cl2 8.7477 -2.8688 -2.3187 Cl 1 noname -0.0809 9 C7 10.7336 -1.1919 -2.7587 C.2 1 noname -0.0245 10 N1 9.8116 -4.1418 0.4110 N.3 1 noname -0.0538 11 C8 8.7486 -4.9907 0.3421 C.2 1 noname -0.0449 12 C9 10.9365 -4.8957 0.3151 C.2 1 noname -0.0821 13 C10 7.3556 -4.7627 0.4241 C.2 1 noname 0.0301 14 C11 9.2125 -6.2986 0.1591 C.2 1 noname -0.0301 15 C12 10.5955 -6.2386 0.1431 C.2 1 noname -0.0293 16 C13 12.2944 -4.5286 0.3681 C.2 1 noname -0.0073 17 O1 6.8316 -3.5317 0.6092 O.3 1 noname -0.2695 18 C14 6.4696 -5.8536 0.3092 C.2 1 noname 0.0419 19 C15 8.3445 -7.3965 0.0412 C.2 1 noname -0.0406 20 C16 11.5654 -7.2465 0.0082 C.2 1 noname -0.0019 21 C17 13.2843 -5.5215 0.2342 C.2 1 noname 0.0337 22 O2 5.1356 -5.6406 0.3842 O.3 1 noname -0.2731 23 C18 6.9595 -7.1605 0.1163 C.2 1 noname -0.0149 24 C19 12.9223 -6.8745 0.0542 C.2 1 noname 0.0306 25 O3 14.5892 -5.1745 0.2812 O.3 1 noname -0.2745 26 O4 13.8862 -7.8154 -0.0696 O.3 1 noname -0.2754 27 H1 12.9875 0.3409 -0.8309 H 1 noname 0.0638 28 H2 8.7506 -2.3538 0.6510 H 1 noname 0.0524 29 H3 10.1806 -2.5488 1.6130 H 1 noname 0.0524 30 H4 12.2875 0.1810 -3.1227 H 1 noname 0.0623 31 H5 10.4426 -1.2308 -3.7366 H 1 noname 0.0638 32 H6 12.5683 -3.5576 0.5041 H 1 noname 0.0671 33 H7 5.8515 -3.5216 0.6372 H 1 noname 0.2183 34 H8 8.7044 -8.3414 -0.0916 H 1 noname 0.0630 35 H9 11.2944 -8.2224 -0.1147 H 1 noname 0.0658 36 H10 4.5866 -6.4475 0.2923 H 1 noname 0.2183 37 H11 6.3095 -7.9425 0.0343 H 1 noname 0.0651 38 H12 15.2022 -5.9344 0.1782 H 1 noname 0.2183 39 H13 13.5512 -8.7284 -0.1886 H 1 noname 0.2183 @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 27 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 28 1 12 6 29 1 13 7 9 1 14 7 30 1 15 9 31 1 16 10 11 1 17 10 12 1 18 11 13 2 19 11 14 1 20 12 15 2 21 12 16 1 22 13 17 1 23 13 18 1 24 14 19 2 25 14 15 1 26 15 20 1 27 16 21 2 28 16 32 1 29 17 33 1 30 18 22 1 31 18 23 2 32 19 23 1 33 19 34 1 34 20 24 2 35 20 35 1 36 21 25 1 37 21 24 1 38 22 36 1 39 23 37 1 40 24 26 1 41 25 38 1 42 26 39 1 @SUBSTRUCTURE 1 noname 1