@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447284 49 51 1 SMALL USER_CHARGES @ATOM 1 S1 1.9991 -10.0226 -0.2724 S 1 noname -0.1148 2 O1 2.1021 -9.8205 -1.8474 O.2 1 noname -0.1974 3 O2 1.3700 -11.3246 0.3916 O.2 1 noname -0.1974 4 N1 3.5631 -9.8345 0.3336 N.3 1 noname 0.0096 5 C1 1.1840 -8.6465 0.4076 C.2 1 noname 0.0193 6 C2 4.4621 -8.9155 -0.2713 C.3 1 noname 0.0297 7 C3 3.9881 -10.5015 1.5147 C.3 1 noname 0.0297 8 C4 0.7429 -8.6844 1.7437 C.2 1 noname 0.0121 9 C5 0.9889 -7.4793 -0.3543 C.2 1 noname 0.0121 10 C6 4.8901 -7.8724 0.7746 C.3 1 noname 0.0173 11 C7 4.4391 -9.4634 2.5568 C.3 1 noname 0.0173 12 C8 0.1088 -7.5663 2.3128 C.2 1 noname -0.0363 13 C9 0.3538 -6.3602 0.2127 C.2 1 noname -0.0363 14 N2 5.3510 -8.5483 1.9457 N.3 1 noname -0.1336 15 C10 -0.0872 -6.4042 1.5468 C.2 1 noname -0.0305 16 C11 6.6091 -8.3643 2.4288 C.2 1 noname -0.0326 17 C12 7.7281 -8.6182 1.6148 C.2 1 noname -0.0620 18 C13 6.8090 -7.9182 3.7469 C.2 1 noname -0.0620 19 C14 9.0271 -8.4192 2.1129 C.2 1 noname -0.0463 20 C15 8.1101 -7.7212 4.2400 C.2 1 noname -0.0463 21 C16 9.2450 -7.9651 3.4341 C.2 1 noname -0.0647 22 C17 10.6351 -7.7441 3.9651 C.3 1 noname 0.2819 23 O3 11.5931 -8.0650 2.9461 O.3 1 noname -0.3695 24 C18 10.8900 -6.2429 4.3192 C.3 1 noname 0.4302 25 C19 10.9610 -8.6980 5.1602 C.3 1 noname 0.4302 26 F1 12.2150 -6.0179 4.6082 F 1 noname -0.1670 27 F2 10.5869 -5.4249 3.2562 F 1 noname -0.1670 28 F3 10.1669 -5.7999 5.3993 F 1 noname -0.1670 29 F4 12.2890 -8.6250 5.5073 F 1 noname -0.1670 30 F5 10.2379 -8.4280 6.2963 F 1 noname -0.1670 31 F6 10.7249 -10.0110 4.8233 F 1 noname -0.1670 32 H1 5.3411 -9.4534 -0.6293 H 1 noname 0.0458 33 H2 3.9870 -8.4094 -1.1114 H 1 noname 0.0458 34 H3 3.1820 -11.1025 1.9337 H 1 noname 0.0458 35 H4 4.8281 -11.1545 1.2727 H 1 noname 0.0458 36 H5 0.8898 -9.5244 2.3038 H 1 noname 0.0639 37 H6 1.3139 -7.4413 -1.3213 H 1 noname 0.0639 38 H7 4.0260 -7.2593 1.0367 H 1 noname 0.0448 39 H8 5.6550 -7.2243 0.3426 H 1 noname 0.0448 40 H9 4.8870 -9.9864 3.4048 H 1 noname 0.0448 41 H10 3.5670 -8.9114 2.9098 H 1 noname 0.0448 42 H11 -0.2092 -7.5983 3.2829 H 1 noname 0.0623 43 H12 0.2138 -5.5161 -0.3432 H 1 noname 0.0623 44 H13 -0.5472 -5.5921 1.9589 H 1 noname 0.0622 45 H14 7.5990 -8.9472 0.6578 H 1 noname 0.0639 46 H15 6.0070 -7.7312 4.3500 H 1 noname 0.0639 47 H16 9.8171 -8.6092 1.4979 H 1 noname 0.0627 48 H17 8.2200 -7.3941 5.1991 H 1 noname 0.0627 49 H18 12.5251 -7.9430 3.2252 H 1 noname 0.2120 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 32 1 11 6 33 1 12 7 11 1 13 7 34 1 14 7 35 1 15 8 12 1 16 8 36 1 17 9 13 2 18 9 37 1 19 10 14 1 20 10 38 1 21 10 39 1 22 11 14 1 23 11 40 1 24 11 41 1 25 12 15 2 26 12 42 1 27 13 15 1 28 13 43 1 29 14 16 1 30 15 44 1 31 16 17 2 32 16 18 1 33 17 19 1 34 17 45 1 35 18 20 2 36 18 46 1 37 19 21 2 38 19 47 1 39 20 21 1 40 20 48 1 41 21 22 1 42 22 23 1 43 22 24 1 44 22 25 1 45 23 49 1 46 24 26 1 47 24 27 1 48 24 28 1 49 25 29 1 50 25 30 1 51 25 31 1 @SUBSTRUCTURE 1 noname 1