@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3691 44 47 1 SMALL USER_CHARGES @ATOM 1 Br1 5.8014 5.4491 -0.5264 Br 1 noname -0.0507 2 C1 4.3083 5.2192 0.5616 C.2 1 noname -0.0248 3 C2 3.3052 4.2982 0.2026 C.2 1 noname -0.0318 4 C3 4.1743 5.9702 1.7446 C.2 1 noname -0.0565 5 C4 2.1732 4.1122 1.0257 C.2 1 noname -0.0231 6 C5 3.0422 5.8013 2.5607 C.2 1 noname -0.0547 7 N1 1.1641 3.2573 0.7177 N.3 1 noname 0.0160 8 C6 2.0451 4.8803 2.1987 C.2 1 noname -0.0547 9 C7 1.2890 1.9923 0.2387 C.2 1 noname 0.0892 10 N2 2.4990 1.4183 0.0077 N.2 1 noname -0.2088 11 C8 0.1209 1.2473 -0.0082 C.2 1 noname 0.0555 12 C9 2.6279 0.1533 -0.4591 C.2 1 noname 0.0627 13 N3 -1.1221 1.7493 0.2038 N.2 1 noname -0.2035 14 C10 0.2819 -0.0676 -0.4911 C.2 1 noname 0.0308 15 N4 1.5179 -0.5806 -0.7041 N.2 1 noname -0.2296 16 C11 -2.2321 1.0133 -0.0391 C.2 1 noname 0.0948 17 C12 -0.8841 -0.8076 -0.7351 C.2 1 noname 0.0554 18 N5 -2.0992 -0.2536 -0.5050 N.2 1 noname -0.2178 19 N6 -3.4412 1.5604 0.1899 N.3 1 noname -0.0691 20 C13 -4.6553 0.8624 -0.0310 C.3 1 noname 0.0044 21 C14 -5.8414 1.7665 0.3320 C.3 1 noname -0.0239 22 C15 -7.1705 1.0245 0.1111 C.3 1 noname -0.0551 23 N7 -8.2826 1.8586 0.4171 N.3 1 noname -0.0452 24 C16 -9.2286 2.2776 -0.4418 C.2 1 noname -0.0490 25 C17 -8.5916 2.3626 1.6202 C.2 1 noname -0.0717 26 N8 -10.1357 3.0447 0.1862 N.2 1 noname -0.2423 27 C18 -9.7527 3.1067 1.4702 C.2 1 noname 0.0080 28 H1 3.3932 3.7632 -0.6623 H 1 noname 0.0651 29 H2 4.8932 6.6423 2.0177 H 1 noname 0.0634 30 H3 2.9441 6.3503 3.4148 H 1 noname 0.0623 31 H4 0.2620 3.5603 0.9037 H 1 noname 0.1358 32 H5 1.2250 4.7683 2.7968 H 1 noname 0.0639 33 H6 3.5539 -0.2436 -0.6211 H 1 noname 0.1062 34 H7 -0.8201 -1.7636 -1.0850 H 1 noname 0.0864 35 H8 -3.4783 2.4705 0.5229 H 1 noname 0.1312 36 H9 -4.7294 0.5734 -1.0809 H 1 noname 0.0433 37 H10 -4.6834 -0.0335 0.5920 H 1 noname 0.0433 38 H11 -5.7584 2.0625 1.3781 H 1 noname 0.0296 39 H12 -5.8204 2.6596 -0.2959 H 1 noname 0.0296 40 H13 -7.2185 0.7005 -0.9308 H 1 noname 0.0473 41 H14 -7.1995 0.1385 0.7491 H 1 noname 0.0473 42 H15 -9.2567 2.0467 -1.4357 H 1 noname 0.1015 43 H16 -8.0717 2.2256 2.4873 H 1 noname 0.0808 44 H17 -10.2348 3.6138 2.2123 H 1 noname 0.0853 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 2 7 4 29 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 30 1 12 7 9 1 13 7 31 1 14 8 32 1 15 9 10 2 16 9 11 1 17 10 12 1 18 11 13 2 19 11 14 1 20 12 15 2 21 12 33 1 22 13 16 1 23 14 17 2 24 14 15 1 25 16 18 2 26 16 19 1 27 17 18 1 28 17 34 1 29 19 20 1 30 19 35 1 31 20 21 1 32 20 36 1 33 20 37 1 34 21 22 1 35 21 38 1 36 21 39 1 37 22 23 1 38 22 40 1 39 22 41 1 40 23 24 1 41 23 25 1 42 24 26 2 43 24 42 1 44 25 27 2 45 25 43 1 46 26 27 1 47 27 44 1 @SUBSTRUCTURE 1 noname 1