@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3576 45 48 1 SMALL USER_CHARGES @ATOM 1 Br1 -3.3924 6.7927 -7.2406 Br 1 noname -0.0507 2 C1 -2.1304 5.6406 -6.5005 C.2 1 noname -0.0249 3 C2 -2.4454 4.8926 -5.3505 C.2 1 noname -0.0323 4 C3 -0.8563 5.5197 -7.0845 C.2 1 noname -0.0569 5 C4 -1.5015 4.0157 -4.7814 C.2 1 noname -0.0232 6 C5 0.0975 4.6597 -6.5154 C.2 1 noname -0.0547 7 N1 -1.8665 3.3497 -3.6523 N.3 1 noname 0.0090 8 C6 -0.2194 3.9187 -5.3643 C.2 1 noname -0.0551 9 C7 -1.5995 2.0516 -3.3222 C.2 1 noname 0.0643 10 N2 -0.9105 1.3096 -4.2272 N.2 1 noname -0.2284 11 C8 -2.0326 1.4477 -2.1051 C.2 1 noname 0.0070 12 C9 -0.6006 0.0116 -4.0471 C.2 1 noname 0.0625 13 C10 -2.7537 2.0797 -1.0409 C.2 1 noname 0.0675 14 C11 -1.6927 0.0646 -1.9630 C.2 1 noname 0.0750 15 N3 -0.9996 -0.5972 -2.9150 N.2 1 noname -0.2384 16 Cl1 -3.2208 3.7119 -0.9729 Cl 1 noname -0.0574 17 C12 -3.1108 1.3078 0.0841 C.2 1 noname 0.0394 18 C13 -2.0608 -0.6783 -0.8259 C.2 1 noname 0.0206 19 N4 -3.7739 1.6568 1.2002 N.2 1 noname -0.2225 20 C14 -2.7778 -0.0372 0.1891 C.2 1 noname -0.0249 21 C15 -3.8450 0.5518 1.9643 C.2 1 noname -0.0419 22 N5 -3.2469 -0.4931 1.3612 N.3 1 noname -0.0306 23 C16 -3.1349 -1.8122 1.8913 C.3 1 noname -0.0440 24 C17 -4.0160 -2.8002 1.1053 C.3 1 noname 0.0138 25 N6 -4.1131 -4.1092 1.7864 N.3 1 noname -0.3077 26 C18 -5.1272 -4.9402 1.1124 C.3 1 noname -0.0136 27 C19 -2.8211 -4.8212 1.7725 C.3 1 noname -0.0136 28 H1 -3.3695 4.9817 -4.9214 H 1 noname 0.0651 29 H2 -0.6154 6.0538 -7.9205 H 1 noname 0.0634 30 H3 1.0245 4.5778 -6.9354 H 1 noname 0.0623 31 H4 -2.4236 3.8517 -3.0492 H 1 noname 0.1357 32 H5 0.4894 3.3137 -4.9503 H 1 noname 0.0639 33 H6 -0.0776 -0.5003 -4.7581 H 1 noname 0.1062 34 H7 -1.8078 -1.6633 -0.7398 H 1 noname 0.0666 35 H8 -4.2960 0.5138 2.8794 H 1 noname 0.1015 36 H9 -2.0919 -2.1282 1.8494 H 1 noname 0.0486 37 H10 -3.4570 -1.8261 2.9354 H 1 noname 0.0486 38 H11 -5.0161 -2.3691 1.0304 H 1 noname 0.0446 39 H12 -3.6180 -2.9311 0.0983 H 1 noname 0.0446 40 H13 -5.2232 -5.8952 1.6295 H 1 noname 0.0394 41 H14 -6.0943 -4.4362 1.1345 H 1 noname 0.0394 42 H15 -4.8432 -5.1222 0.0744 H 1 noname 0.0394 43 H16 -2.9401 -5.8112 2.2145 H 1 noname 0.0394 44 H17 -2.4551 -4.9291 0.7494 H 1 noname 0.0394 45 H18 -2.0851 -4.2731 2.3606 H 1 noname 0.0394 @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 13 17 1 24 14 18 2 25 14 15 1 26 17 19 1 27 17 20 2 28 18 20 1 29 18 34 1 30 19 21 2 31 20 22 1 32 21 22 1 33 21 35 1 34 22 23 1 35 23 24 1 36 23 36 1 37 23 37 1 38 24 25 1 39 24 38 1 40 24 39 1 41 25 26 1 42 25 27 1 43 26 40 1 44 26 41 1 45 26 42 1 46 27 43 1 47 27 44 1 48 27 45 1 @SUBSTRUCTURE 1 noname 1