@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445927 38 40 1 SMALL USER_CHARGES @ATOM 1 I1 13.7619 -7.8480 6.4180 I 1 noname -0.0443 2 C1 13.1578 -7.1640 4.5810 C.2 1 noname -0.0251 3 C2 13.4157 -7.9249 3.4271 C.2 1 noname -0.0345 4 C3 12.4857 -5.9349 4.4741 C.2 1 noname -0.0345 5 C4 13.0007 -7.4558 2.1682 C.2 1 noname -0.0446 6 C5 12.0717 -5.4669 3.2151 C.2 1 noname -0.0446 7 C6 12.3237 -6.2238 2.0533 C.2 1 noname -0.0451 8 C7 11.8846 -5.7197 0.7354 C.3 1 noname 0.0537 9 N1 10.4575 -5.6337 0.6534 N.3 1 noname 0.0761 10 N2 9.8095 -6.7396 0.6375 N.2 1 noname -0.2539 11 C8 9.7955 -4.4317 0.5855 C.2 1 noname 0.0965 12 C9 8.5024 -6.8396 0.5555 C.2 1 noname 0.0478 13 O1 10.4504 -3.3626 0.6045 O.2 1 noname -0.2739 14 C10 8.3734 -4.4356 0.4955 C.2 1 noname 0.1065 15 C11 7.6894 -5.6755 0.4726 C.2 1 noname 0.0307 16 Br1 7.5244 -2.7755 0.3116 Br 1 noname -0.0431 17 N3 6.3123 -5.8115 0.4456 N.3 1 noname 0.0496 18 N4 5.5023 -4.9154 0.9217 N.2 1 noname -0.2139 19 C12 5.5393 -6.8414 0.0207 C.2 1 noname 0.0230 20 N5 4.2633 -5.2804 0.8707 N.2 1 noname -0.1374 21 C13 4.2232 -6.4973 0.3227 C.2 1 noname 0.0847 22 C14 5.9272 -8.0443 -0.7391 C.3 1 noname 0.0375 23 C15 3.0402 -7.2262 0.1028 C.2 1 noname 0.1454 24 O2 3.0691 -8.3712 -0.4010 O.2 1 noname -0.2825 25 C16 1.7372 -6.6632 0.4739 C.3 1 noname 0.0008 26 H1 13.9037 -8.8178 3.5002 H 1 noname 0.0633 27 H2 12.2967 -5.3789 5.3091 H 1 noname 0.0633 28 H3 13.1907 -8.0147 1.3362 H 1 noname 0.0626 29 H4 11.5846 -4.5728 3.1452 H 1 noname 0.0626 30 H5 12.3555 -4.7477 0.5724 H 1 noname 0.0507 31 H6 12.2305 -6.3807 -0.0615 H 1 noname 0.0507 32 H7 8.0874 -7.7685 0.6026 H 1 noname 0.0874 33 H8 5.2242 -8.2082 -1.5561 H 1 noname 0.0294 34 H9 6.9122 -7.9303 -1.1850 H 1 noname 0.0294 35 H10 5.9181 -8.9133 -0.0801 H 1 noname 0.0294 36 H11 0.9441 -7.3722 0.2360 H 1 noname 0.0314 37 H12 1.7171 -6.4542 1.5449 H 1 noname 0.0314 38 H13 1.5651 -5.7382 -0.0779 H 1 noname 0.0314 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 26 1 6 4 6 2 7 4 27 1 8 5 7 2 9 5 28 1 10 6 7 1 11 6 29 1 12 7 8 1 13 8 9 1 14 8 30 1 15 8 31 1 16 9 10 1 17 9 11 1 18 10 12 2 19 11 13 2 20 11 14 1 21 12 15 1 22 12 32 1 23 14 16 1 24 14 15 2 25 15 17 1 26 17 18 1 27 17 19 1 28 18 20 2 29 19 21 2 30 19 22 1 31 20 21 1 32 21 23 1 33 22 33 1 34 22 34 1 35 22 35 1 36 23 24 2 37 23 25 1 38 25 36 1 39 25 37 1 40 25 38 1 @SUBSTRUCTURE 1 noname 1